smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)s1 8674505 YHFXJWRRQDJXOA-UHFFFAOYSA-N 460.562 3.601 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4O)cc3)cc2n(CCC)c1=O 13678763 ATAVPBVCESICME-UHFFFAOYSA-N 494.523 3.841 0 1 JHAF C=CCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Br)c2)C1=O 15955991 QZMATKHXFYOUTB-DENIHFKCSA-N 450.336 3.801 0 1 JHAF biogenic Cc1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1 15970122 UZXIVGQOVWQSSO-YJIIWGRFSA-N 492.579 3.767 0 1 JHAF biogenic CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)C1 29211055 FFRAPPYXWALJNF-GOSISDBHSA-N 488.032 3.701 0 1 JHAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2nsnc2c1)N1CCCCC1 35065156 NXOJBHPTOAAHMH-UHFFFAOYSA-N 481.397 3.881 0 1 JHAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 49088953 OSFVPJIVNYZLSH-LJAQVGFWSA-N 494.632 3.935 0 1 JHAF C[C@@H]1CC[C@@H]2C(=O)O[C@H](CN3C(=O)c4ccccc4C3=O)CN2[C@@H]1c1ccc(Br)cc1 64454357 YRHPTZGPOAODBT-GCVJAVPDSA-N 483.362 3.812 0 1 JHAF COCCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cc(OC)c(OC)c(OC)c1 82143371 VGJJEPRGLMTZAF-UHFFFAOYSA-N 498.555 3.729 0 1 JHAF CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3F)n21 82157009 CQUGPTMVRUCNHK-UHFFFAOYSA-N 467.451 3.863 0 1 JHAF COc1ncc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(OCC(F)(F)F)nc2)cn1 95564260 KNAMHQUYDHHKAC-UHFFFAOYSA-N 464.419 3.908 0 1 JHAF CC(C)c1cn(CC[C@H]2CC[C@H](NC(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H](CO)O2)nn1 95908032 WAMQJZQECGGADK-ZIFCJYIRSA-N 456.374 3.829 0 1 JHAF O=C(NC1CN(C2CN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)cc3)C2)C1)c1nccs1 113206665 GKGCWPWOUSRMCA-UHFFFAOYSA-N 486.519 3.768 0 1 JHAF COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)CO2 117710039 KJLWLVXGLALEPO-HXUWFJFHSA-N 462.550 3.750 0 1 JHAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ccncn5)ccc42)C3)nc1 118910745 CSNLTDSMWBAFOG-AREMUKBSSA-N 469.589 3.702 0 1 JHAF CN(C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CCCC(NC(=O)c2ccccc2F)=C1 167025820 COANUJWURZDRKT-HSZRJFAPSA-N 488.567 3.634 0 1 JHAF COc1ccc(C(=O)CNc2cc(O)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3c2O)cc1 169729571 IHAKLMWICJAIMV-UHFFFAOYSA-N 466.515 3.901 0 1 JHAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1F 201504960 MAIOTTYYVMQICZ-HYVJGQCMSA-N 486.588 3.730 0 1 JHAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccc(F)cc1 201505046 YNJUCZPGNGNPCK-HYVJGQCMSA-N 486.588 3.730 0 1 JHAF COc1ccc([C@@H]2C[C@H]2c2cc(-n3nc(C)nc3Cc3ccc(OC)c(OC)c3)nc(C)n2)nc1 205278714 CDZBKSOWBOQMTN-WOJBJXKFSA-N 472.549 3.957 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC[C@H]4CC4(F)F)c3F)C2)cc1 221201992 WKJSCSICSNWAQQ-FDQGKXFDSA-N 450.461 3.505 0 1 JHAF NS(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 253639126 PRFCHELTNFACBC-XVDXERDNSA-N 463.955 3.766 0 1 JHAF N[C@@H]1C[C@@H]1c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)COc2ccccc2)cc1 261101239 GJHOCVJIBHITPR-MZKUHISZSA-N 468.557 3.728 0 1 JHAF CN(C)CCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1 299864439 RFNJNXSIIMCRRY-UHFFFAOYSA-N 463.513 3.875 0 1 JHAF COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC 299880432 MGMOONIQVBQTIR-XRODADMRSA-N 491.500 3.554 0 1 JHAF O=S(=O)(CCc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc2c(c1)CCC2 586921084 WXKKSLAAWHHTDZ-UHFFFAOYSA-N 485.201 3.988 0 1 JHAF CCCOc1cc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2cc1Br 587227728 UIFFKFIKSYICBO-UHFFFAOYSA-N 475.343 3.657 0 1 JHAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(I)cnc3[nH]2)cc1 587244766 LPODFMLNYYBESL-UHFFFAOYSA-N 459.247 3.702 0 1 JHAF O=C1c2cccc(O)c2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c(O)cc(CO)cc21 587605952 CCNPWXVIPPAXMU-YWEHKCAJSA-N 482.444 3.746 0 1 JHAF COC(=O)c1c(-c2cccc(I)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587650644 PPNQBITUYLHKHP-UHFFFAOYSA-N 455.273 3.630 0 1 JHAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(N)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760334 XTAIOSXTDLZFCN-YTEVENLXSA-N 457.347 3.654 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)nc2CN2C(=O)c3ccccc3C2=O)N1 587762503 FPPQAOHZSSDPAG-QKVFXAPYSA-N 483.341 3.742 0 1 JHAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCCN1CCOCC1 587774467 OACLSGSJRJIEDF-WNSKOXEYSA-N 479.390 3.931 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Br)s2)(C(O)O)N1 587848353 NUJBJZXRPGIMAZ-ZIDLFYJRSA-N 451.155 3.501 0 1 JHAF CC(=O)c1ccc2c(c1)[C@@]1(CC[C@H](C(=O)O)n3cccc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621416 JQBFOSMNNILUIO-HHJKRLRDSA-N 468.506 3.600 0 1 JHAF CC(=O)O[C@H]1C[C@H]2OC[C@H]2[C@H]2C[C@@H]3C[C@@H](OC(C)=O)C(C)=C([C@H](OC(C)=O)C[C@@]12C)C3(C)C 2356347067 AUWWFUOAWWTZSF-QANZGHMPSA-N 462.583 3.979 0 1 JHAF COc1cc(Cl)c(C)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 3457895 NVXCKJRPPQCMGQ-UHFFFAOYSA-N 451.976 3.760 0 3 JHAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 3978267 CNSUXOYAIZBGRY-ASLKXMQCSA-N 472.578 3.948 0 3 JHAF in-vitro CC[C@H](O)CNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)c(OC)c1OC 774053 CCPSRZFLIVPPNQ-HNNXBMFYSA-N 456.495 3.544 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)cc2n(CCC)c1=O 13678853 HTBNCDBEUPANGR-UHFFFAOYSA-N 474.561 3.674 0 1 JHAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1 29554241 BQUPJNDJJVOABF-SDHOMARFSA-N 487.685 3.965 0 1 JHAF C[C@H](C(=O)N[C@@H]1CCc2ccccc21)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 40781823 HSUDJYJGWBMESB-WQWSHVPRSA-N 453.542 3.927 0 1 JHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CNCC(F)(F)C(F)(F)F)ns2)n1 66103923 JQTJXXKLVJKNLC-UHFFFAOYSA-N 458.420 3.915 0 1 JHAF O=C(NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(Cl)cc1 95601471 UQJXFTXDRSXSDJ-NRFANRHFSA-N 492.016 3.829 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2OC[C@H](C)NC[C@H]1C 95688490 IDXVVRWJPVHXLQ-VVBPWWLESA-N 458.534 3.563 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C 95692484 MFGGAADVNSTJDM-RRQZXNHTSA-N 499.652 3.948 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O 95727543 MAQXNBBOUPRBOV-SWYRRKHMSA-N 495.645 3.649 0 1 JHAF CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1 96902518 TYZUTYHCEMHWEJ-BTMZFSHUSA-N 461.436 3.921 0 1 JHAF O=C1N(c2ccccc2)c2ncn(CN3CCCCC3)c(=O)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103201365 NXBUYBVPIBYYQE-LADGPHEKSA-N 476.625 3.950 0 1 JHAF CS(=O)(=O)c1ccc(-c2cc(OCc3ncccc3C(N)=O)c3cccnc3c2)cc1F 147851030 AXIUTRFIBHWRHW-UHFFFAOYSA-N 451.479 3.517 0 1 JHAF Cc1nc(C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c(-c2cccc(OC(F)(F)F)c2)o1 200100822 MKSLTSYWCGRBHR-UHFFFAOYSA-N 492.414 3.656 0 1 JHAF CCC(=O)N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2[C@H]1Cc1ccccc1 221602798 QDBRZAUREOFPNF-FTJBHMTQSA-N 495.645 3.550 0 1 JHAF O=C1COc2c(cccc2-c2ccc(OCc3cccc(C(=O)N4CCC[C@H]4C(=O)O)c3)cc2)N1 221672063 ZDCUOZXFTGAFQZ-QHCPKHFHSA-N 472.497 3.953 0 1 JHAF O=C(NS(=O)(=O)N1CCOCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 261089326 DEYOMPPOEBPYPT-UHFFFAOYSA-N 492.613 3.605 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NC[C@H]4CCCCO4)c3Cl)C2)cc1 261099869 GCCACSPIAZEBPY-ZLGUVYLKSA-N 474.005 3.966 0 1 JHAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1 587180446 QZEJBYJIXKLICO-UHFFFAOYSA-N 470.576 3.938 0 1 JHAF O=C(NCCc1nc2c(I)cnc(Cl)c2[nH]1)OCc1ccccc1 587228242 KRBQYHUYSKVKEN-UHFFFAOYSA-N 456.671 3.685 0 1 JHAF CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587396914 XBSUMDLGOBBFKD-FQRUVTKNSA-N 466.534 3.893 0 1 JHAF COc1cccc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)C3 587404922 TWBUGFHASUKRRV-FQLXRVMXSA-N 483.520 3.919 0 1 JHAF COc1cc2c3c(c1)O[C@@H](c1cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc1O)[C@@H](C2)C3=O 587443261 LXDKFIZQIOZTFH-CYFREDJKSA-N 466.534 3.947 0 1 JHAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1CCOCC1 587512793 FFTRFQDCAYBTHD-QHCPKHFHSA-N 451.519 3.518 0 1 JHAF Cc1ccc([C@]2(C[C@H](C(=O)O)n3cncn3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587758839 JOMMGNWYOAYORL-KEQGGVEFSA-N 473.346 3.982 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811602 WNYZCPCRANQYMF-DMZKTXOQSA-N 464.331 3.897 0 1 JHAF 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 618016994 QOCOROJSCDIXAT-DLBBVRJLSA-N 467.518 3.635 0 1 JHAF CC[C@@H](c1nnnn1CCc1cccs1)N1CCN(c2nc3cccc(F)c3s2)CC1 653807548 MKVVCKOPFYJWGT-SFHVURJKSA-N 457.604 3.999 0 1 JHAF COc1cc2c(cc1OC)[C@](CC(C)=O)(C(F)(F)Cl)N(C(=O)c1ccccc1N)CC2 963148258 YWDDWRUFACMZIX-OAQYLSRUSA-N 452.885 3.991 0 1 JHAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(OC3CCOCC3)nc2)N1 963168062 FFHNUAIJWJFRQF-PKOBYXMFSA-N 456.848 4.000 0 1 JHAF O=C(O)c1cc([C@]2(c3cccc(Br)c3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c[nH]1 963234543 QRWJBCKDCMMXKY-URXFXBBRSA-N 492.329 3.914 0 1 JHAF CN(C)CCCOc1ccc(-c2cc3c(cc2F)ncc2c3n(C3CCOCC3)c(=O)n2C)cn1 1772616914 OYVAXJFYSDAHQN-UHFFFAOYSA-N 479.556 3.771 0 1 JHAF Fc1ccc(-n2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 1857538001 UQKSMCPYOIQCSO-UHFFFAOYSA-N 453.481 3.879 0 1 JHAF Oc1n/c(=C\c2ccc(Br)o2)c(O)n/c1=C\c1cccc(Oc2ccc(F)cc2)c1 1911573651 AFCSAMYGKREXTR-ZAORYEFMSA-N 469.266 3.832 0 1 JHAF CC(=O)[C@H](O)[C@H](O)CC(C)=CCC[C@H](C)C=CC=C(C)CCCC1=CCN(CC(=O)O)C1=O 2356313394 XRONSYJWKNWMJO-MQVPCNEGSA-N 461.599 3.576 0 1 JHAF CC(=O)OC[C@H]1O[C@H](O[C@]2(C)CC[C@@H]([C@@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@H]32)[C@@H](O)[C@H](O)[C@H]1O 2356431373 NUFWENCOYDWSEV-NQNCWRAPSA-N 494.669 3.897 0 1 JHAF CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C 61944944 CIWMLUILXDDVRS-TUQAPMAVSA-N 496.652 3.586 0 3 JHAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCOCCO 4212682 NPMXTJNBUXYMKP-RTBURBONSA-N 459.356 3.727 0 1 JHAF CN1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1 13584056 OPTTXIJYXTVYNO-UHFFFAOYSA-N 484.021 3.628 0 1 JHAF C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@@H](N)Cc1ccccc1)C(=O)O 13807120 HYHWKYMUCMZAME-QTLGCAHFSA-N 494.528 3.900 0 1 JHAF O=[N+]([O-])/C=C(\NC1CCCCCCC1)NS(=O)(=O)c1cnccc1NC1CCCCC1 26963917 CSFKJNWAJHQNRT-LTGZKZEYSA-N 451.593 3.883 0 1 JHAF NCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] 28524898 VJQIKUGGCYINJF-UHFFFAOYSA-N 496.345 3.543 0 1 JHAF CC[C@@H](C)CN(C)C(=O)C1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 28568665 VUNYVTPOYIXGBS-LJQANCHMSA-N 474.605 3.871 0 1 JHAF CC(C)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 29556154 QLFBFCBHDXZPCH-ZEQRLZLVSA-N 457.659 3.987 0 1 JHAF COc1ccc(OC)c(Nc2nc3c(s2)C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)O)c1 43553636 PHCJPXRQHJMARO-YCBDLMJUSA-N 476.595 3.794 0 1 JHAF biogenic CC(=O)[C@H]1[C@H](C(COC(N)=O)COC(N)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 44430430 RFNPLBBMCCGINC-ZLSSVAASSA-N 478.630 3.628 0 1 JHAF COCCOCO[C@@H]1/C=C\[C@H](OC(C)=O)[C@H](OC(C)=O)/C=C/[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C 66112790 NQCBVOZPBRFMSA-JVSIKLFSSA-N 480.598 3.749 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)NCc3ccccc3N)C2)cs1 82069411 UCJXHWSHUYCHHF-GOSISDBHSA-N 464.591 3.960 0 1 JHAF COc1cc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCCN2CCCC2=O)ccc1O 82181458 WLESQTVFXUUSHE-UHFFFAOYSA-N 490.539 3.971 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccnc2Oc2ccccc2)C1 82207217 FYJOZNKXNUCTQM-BUZMGHMJSA-N 481.593 3.693 0 1 JHAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1c2ccccc2C(=O)N1CCc1ncc(F)cn1 95554350 FLMWTINNGMAPSE-FQEVSTJZSA-N 474.414 3.570 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CCN(C(=O)NC(C)C)CC1 95665969 QBHIEPXSLZVYFS-QFIPXVFZSA-N 482.625 3.694 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@@H]1CO2 95892507 CAMBMBZUGZLTFF-GZGNHOFSSA-N 493.604 3.555 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3cccc(F)c3)O[C@@H]1CO2 95893140 BYJFOJVMGKORHN-KIFXHHALSA-N 497.567 3.651 0 1 JHAF C[C@@H]1C[C@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](N)[C@H]1O 96177740 JGGZOVZACFHCCP-CJRHXUHUSA-N 452.505 3.631 0 1 JHAF Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101362855 GPGRMDVWLCPNDV-PBZYWSQVSA-N 453.542 3.548 0 1 JHAF Cc1ccc(-c2cc(C(C)(C)C)cc3cc(N4CCC[C@H](CNS(C)(=O)=O)C4)cnc23)c(=O)[nH]1 103268729 VHCQPKBZDZIBIS-GOSISDBHSA-N 482.650 3.962 0 1 JHAF COC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2 117733715 GXOBAIFEPOPJJA-DEOSSOPVSA-N 450.470 3.781 0 1 JHAF Cn1cc(-c2cc(OCCN3CCCC3=O)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 143439954 XIAUEHZJYJILSR-HSZRJFAPSA-N 457.452 3.867 0 1 JHAF COCCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696380 OAYMYCUDILBVKA-PKTZIBPZSA-N 491.544 3.959 0 1 JHAF C[C@H](NC(=O)c1ccnnc1)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709571 PFSHXBGWQFUNMY-UUOWRZLLSA-N 459.550 3.809 0 1 JHAF O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC(CO)CC1 225112853 URZUCAWRENUEMQ-AWEZNQCLSA-N 495.630 3.674 0 1 JHAF COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@H]43)[C@H](C)C2)c1 299880738 MTWSKMPMSDJEED-WZWVPMSLSA-N 450.579 3.619 0 1 JHAF CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(Br)cc1 474609677 SJNOIBCXURLNBQ-UHFFFAOYSA-N 486.388 3.940 0 1 JHAF Cc1csc([C@@](O)(Cc2nc3c(I)cnc(Cl)c3[nH]2)C(F)(F)F)n1 587093895 HWNYUCFJKIICSG-LBPRGKRZSA-N 488.660 3.973 0 1 JHAF Fc1cccc(Cn2nnc(-c3nc4cc(I)cnc4[nH]3)c2Cl)c1 587160289 AEYQONCGGWUFNL-UHFFFAOYSA-N 454.634 3.662 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c12 587165795 FOINJZWTHCVGTF-UHFFFAOYSA-N 455.540 3.919 0 1 JHAF CC1(C)[C@@H]2CC[C@@]1(CS(N)(=O)=O)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369910 RNHNCCZMJHKUPK-BWGBAMLBSA-N 459.539 3.744 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2c(Br)ccc(Br)c21 587372808 RJXOAOVTEZNWRI-QGZVFWFLSA-N 452.102 3.915 0 1 JHAF COc1cc(CN2CCOCC2)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O 587598080 WBXDNRIMNILNBU-BKMJKUGQSA-N 463.486 3.642 0 1 JHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587598204 XGTNUCBHIAFCSN-GUSQERCRSA-N 495.528 3.913 0 1 JHAF COC(=O)c1cccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1Br 962633977 HMOOVBBDAFDINR-AUSIDOKSSA-N 469.335 3.972 0 1 JHAF COc1ccc(OC)c([C@]2(c3ccccc3OC(C)=O)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963014790 AMNWJBMIQUAMFI-KWMCUTETSA-N 472.541 3.974 0 1 JHAF Cc1cc(C)cc([C@@]2(c3cccc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963202176 IADOHUCYZBJPBT-MCEYFSPLSA-N 460.965 3.730 0 1 JHAF COc1cc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)ccc1OCC(N)=O 963833869 YIDYSNNBNYPGTE-SANMLTNESA-N 457.530 3.855 0 1 JHAF Cc1cc(=O)c2c(O)cc(OCc3ccccc3Br)c([C@H]3CCN(C)C[C@H]3O)c2o1 1772631673 JAVOAZFEGGOVJO-HNAYVOBHSA-N 474.351 3.929 0 1 JHAF C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1)c1ccc(C(F)(F)F)c(F)c1 1772649322 GPFDNZZGHDDRLN-KCXAZCMYSA-N 467.467 3.789 0 1 JHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@@H](O)CO)nc12 1857551544 PUGYWDPWHGQJCY-KRWDZBQOSA-N 450.568 3.596 0 1 JHAF COC(=O)C1=C(CN2CC[C@@H](C(F)(F)F)C2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1 1857614651 ZXLGHUIYFBKDDO-SZNDQCEHSA-N 482.503 3.859 0 1 JHAF Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC4CC4)CC3)s2)cc1 1857745710 SSSCMBMMNBOAGG-UHFFFAOYSA-N 450.612 3.992 0 1 JHAF COc1cc(C[C@@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc(OC)c1OC 1857761413 STFAKVRSRWASGC-CQSZACIVSA-N 480.355 3.984 0 1 JHAF CC=C(C)C(=O)OC(C)(C)[C@]1(Cc2cc[nH]c(=N)c2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 2356308286 JRMIHDKUMCHZCG-NDEPHWFRSA-N 492.572 3.730 0 1 JHAF CC(=O)OC[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@@H]12)C[C@@]4(O)COC(=O)C(C)C 2356489102 JRVDZOPVESPLJF-IFOBASBUSA-N 464.599 3.957 0 1 JHAF CC=C(C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@H]2[C@@H]1O 2356588738 FERNIOXSYRMAEL-LRCIASEWSA-N 458.687 3.908 0 1 JHAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(C(F)(F)F)cc1 2356775157 IPNBGXCOQAYEAR-USNOLKROSA-N 470.605 3.813 0 1 JHAF CCc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCC(C)CC3)c(=O)c2c1 6296650 NNUGKOSAJYURMO-UHFFFAOYSA-N 467.591 3.788 0 1 JHAF O=C(Nc1nccs1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 9559537 IASJLXZRYHLQGZ-UHFFFAOYSA-N 464.432 3.691 0 1 JHAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CSc1ccccc12 13687577 PGRDLOCHNYIVFO-JOCHJYFZSA-N 476.646 3.599 0 1 JHAF CN(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13833956 GVZUOJWJKSNJNR-XICOBVEKSA-N 457.477 3.619 0 1 JHAF Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)c(=O)[nH]c1=O 26725853 OQMPUIYQXGGVDT-MTIGVIBOSA-N 468.402 3.700 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Cl)c2Cl)cc1N1CCNCC1 27648537 MNVBYOALLQVEHY-UHFFFAOYSA-N 495.226 3.975 0 1 JHAF CCOC(=O)c1cc(-c2csc(-c3ccnc(NCCN(CC)CC)c3)n2)c(=O)[nH]c1C 45253957 KSIJGQVGLOGHKO-UHFFFAOYSA-N 455.584 3.799 0 1 JHAF CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1 58506426 YTYBDUVKLIFXAG-UHFFFAOYSA-N 463.582 3.768 0 1 JHAF CN1CCN(C2(CNC(=O)c3ccccc3OCc3ccccc3)Cc3ccccc3C2)CC1 72180248 ZSDXTVJSPLEINY-UHFFFAOYSA-N 455.602 3.780 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OC[C@H]3CCCN3C)co2)cc1 82074603 CSGMRVAPHFXGEF-VWNXMTODSA-N 477.561 3.603 0 1 JHAF COc1cc2nc(NCCCNC(=O)c3ccncc3)nc(NCc3cccs3)c2cc1OC 82118773 DBJBEVWRYUGYKC-UHFFFAOYSA-N 478.578 3.948 0 1 JHAF COc1cc2nc(N3CC[C@@H](NC(=O)c4ccoc4)C3)nc(NCc3ccccc3)c2cc1OC 82119097 FRMLHMIMDMJJJQ-LJQANCHMSA-N 473.533 3.861 0 1 JHAF O=C(NCCCN1CCCC1=O)c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 82181467 IAWVVLAFCXPVMX-FYYLOGMGSA-N 469.626 3.724 0 1 JHAF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95729147 DSEZBODCDYBDES-YIWALVRKSA-N 480.609 3.524 0 1 JHAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95873584 VIHWZCDTBDDMNQ-USZFVNFHSA-N 481.593 3.501 0 1 JHAF COc1cncc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)c1 96907438 ZUFFRYQIIYSFRV-SFHVURJKSA-N 472.505 3.578 0 1 JHAF CO[C@]12C=C[C@]3(C[C@]14CCC(C)(C)[C@H]4O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5 100785153 ZKAKTJKHXAIHBA-SSORNLPGSA-N 463.618 3.944 0 1 JHAF Cc1nnc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)s1 101693172 JUVZHZMVMIRCDO-IYBDPMFKSA-N 450.568 3.774 0 1 JHAF CC(C)(C)c1ccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@H]4C=C[C@]23O4)cc1 103108782 QFKZSGVXWPLDTO-PTMVLBRKSA-N 467.587 3.520 0 1 JHAF COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1 103248450 JQXGHRCVPGFJEZ-UHFFFAOYSA-N 484.626 3.770 0 1 JHAF CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C1 104492107 LOZYVTIVRQVKDA-RFDPFLLZSA-N 462.594 3.704 0 1 JHAF CNC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)c(F)c2)c1 114346970 UUQUQPUHXKTHDD-OAQYLSRUSA-N 488.523 3.501 0 1 JHAF CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CCC(Cc5ccccc5)CC4)nc3cc1C2 116056318 BJHAYZOULIGDKJ-NDEPHWFRSA-N 454.574 3.709 0 1 JHAF Cc1oc2c(c1CC(=O)Nc1nc(-c3ccc(F)c(C(F)(F)F)c3)cs1)c(=O)n(C)c(=O)n2C 139077775 ISWKUHZARATATJ-UHFFFAOYSA-N 496.442 3.601 0 1 JHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)[C@@H](C)N2CCOCC2)[C@@H]1c1ccccc1 169331989 RZHSMCCXTHYKEM-PCYJJEIWSA-N 466.578 3.589 0 1 JHAF COc1cc([C@@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 169690237 VQKIVBMPTDHSLX-FGZHOGPDSA-N 490.468 3.911 0 1 JHAF COCCOc1ccc2c(c1)[C@@]1(CC(=N)N(CC(F)(F)F)C1=O)C1(CCC(OC)CC1)C2 169700451 ZCRIPRODVPMYDN-UVOAEELBSA-N 454.489 3.853 0 1 JHAF CC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCO)C1=O)c1ccccc1 206926915 OKMJVLUXOCAVRV-HCLVMJGWSA-N 492.447 3.859 0 1 JHAF O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2 213189671 UZCUJRHCBANHCD-CYBMUJFWSA-N 454.336 3.869 0 1 JHAF N#Cc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)[nH]c4cc3Cl)cc2)c(F)c1 220840952 YXSIYLRLPHVHOP-OHUMZHCVSA-N 492.894 3.862 0 1 JHAF CN1CCN(CC(=O)O[C@@H]2C[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 299808824 VANYNAYYQKUCBP-HEGFWCLJSA-N 461.650 3.827 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@@H]3C(=O)N[C@H](C)CO)ccc2c1 299882739 QFOASWWHIREMME-VFJQGCCJSA-N 490.600 3.635 0 1 JHAF CC[C@H]1OCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 586913337 QPCITUWLAVZBIP-DENIHFKCSA-N 495.605 3.834 0 1 JHAF CC(C)CCOc1cc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1Br 587205117 XROWCLKVDRHACY-MRXNPFEDSA-N 453.381 3.829 0 1 JHAF CC(=O)Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CN1C(=O)c2ccccc2C1=O 587623495 TYLIKWIPTFRWMU-UHFFFAOYSA-N 451.280 3.734 0 1 JHAF CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1ccccc1 653785990 IAGHDLCVRWCEJP-UHFFFAOYSA-N 475.570 3.723 0 1 JHAF COc1ccc([C@@]2(c3ccc(CN4CCN(C)CC4)cc3)c3ccsc3CCN2C(N)=O)cc1 962714719 VLJFOSOINKSNNY-MHZLTWQESA-N 476.646 3.733 0 1 JHAF COc1ccccc1[C@H]1Oc2c(ccc(OC)c2OC)C(=O)[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962901712 KOSOFUNVHBNNPR-UYDITSSVSA-N 493.487 3.662 0 1 JHAF CCOC(=O)CCCC[C@@]1(c2cccc(CN3CCN(C)CC3)c2)NCCc2c(C)ccnc21 963073543 QVLKINUCOPZWOK-NDEPHWFRSA-N 464.654 3.650 0 1 JHAF O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1 1857544891 UEOFJEQRMLNIOJ-UHFFFAOYSA-N 464.817 3.789 0 1 JHAF CC(C)(O)[C@@H]1OC(=O)C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 1857618327 LZJSYSGVWJELTF-LTJRSIHISA-N 451.563 3.888 0 1 JHAF NS(=O)(=O)c1ccc(N2N=C(c3ccc(N4CCOCC4)cc3)C[C@H]2c2ccc(F)cc2F)cc1 1857746998 RAAKAJZRNDJUSQ-VWLOTQADSA-N 498.555 3.805 0 1 JHAF CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356298108 UFZOXQZLOJBNIC-MZKRTTBSSA-N 460.544 3.715 0 1 JHAF Cc1cccc(C)c1-n1nnnc1[C@@H](c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72136955 QZHVTLMVYXAZSB-XMMPIXPASA-N 499.644 3.859 0 3 JHAF COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 199742911 HHUZMRXVDIRDJM-MLUWVZQDSA-N 494.632 3.924 0 3 JHAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4051895 NNNRTUCEZDSUOG-ZEYPLWLESA-N 465.550 3.913 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4296653 KQZJSQGPOOYDIP-AGHHOFFYSA-N 473.932 3.755 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2c(F)cccc2Cl)C(=O)[C@]31C 15956461 XVDIAKCGOUAGKN-SHZVTRLKSA-N 498.942 3.709 0 1 JHAF biogenic Cc1c(C(=O)NCC2(N3CCOCC3)CCCCC2)cnn1-c1nccc(-c2ccccc2F)n1 19790819 SIFZOGTWZLXQPI-UHFFFAOYSA-N 478.572 3.542 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4csc5ccccc45)CC3)[C@@H]1CO2 22930626 SNKCREOVGWDJDI-RDPSFJRHSA-N 479.602 3.848 0 1 JHAF CN(C(=O)OCc1ccccc1)[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl 26952001 XHVCEFCTGFZYJZ-INIZCTEOSA-N 468.289 3.831 0 1 JHAF N=C(N)c1ccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3c(F)ccc(F)c3F)cc2)cc1 28108652 CVEUDLKBSNVVRZ-UHFFFAOYSA-N 477.468 3.510 0 1 JHAF COC(=O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 28901036 AYUJWVQYAUDNQZ-UHFFFAOYSA-N 460.469 3.700 0 1 JHAF COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CCN(C)CC3)cc2)c2cccs2)cc1 29130299 ARDUZGNKOIJBPK-BKMJKUGQSA-N 452.620 3.924 0 1 JHAF Cc1ncc(N2CCC(CN3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)cc1C(=O)O 29133378 QYYQCMLJQKNZQZ-UHFFFAOYSA-N 474.001 3.994 0 1 JHAF CC(=O)NCSC[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCC1CCCCC1 82084197 PDIGBKGYUIRPJN-LJQANCHMSA-N 489.667 3.508 0 1 JHAF COc1ccc(CNc2nc(NCCCn3ccnc3)nc3cc(OC)c(OC)cc23)cc1OC 82136491 ZPUKVBFCVIDHLS-UHFFFAOYSA-N 478.553 3.975 0 1 JHAF O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 84723660 ZZZWVADOTWQQFE-VWLOTQADSA-N 485.540 3.752 0 1 JHAF O=C1C[C@@H](c2ccccc2Br)C(=O)N1CN1CCN(c2ccccc2Cl)CC1 84730549 QXZVVSILICXYSZ-INIZCTEOSA-N 462.775 3.725 0 1 JHAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N)CC3)c(C(F)(F)F)n1 88260861 CZKCPJIIWXLBHD-WOJBJXKFSA-N 478.540 3.517 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95693169 CHKBOEGZXMMFCS-RNHFSVANSA-N 497.640 3.619 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21 95888856 OBWIIUJLCUUYQJ-FJIJXJHWSA-N 495.551 3.517 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F 95900342 SJYXGOSVXNMHEN-WRGRXTPVSA-N 497.445 3.533 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)cc2F)CC1 104200012 SHGLEGDQDDHGTH-FYYLOGMGSA-N 493.410 3.978 0 1 JHAF C[C@@H](Nc1cccc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737615 YPPFBBFBBIOYGM-CQSZACIVSA-N 457.477 3.783 0 1 JHAF O=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)C4(CC4)C3)ccc2O1 143812349 UFLQONLKMHNDNC-UHFFFAOYSA-N 484.482 3.947 0 1 JHAF O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1C(=O)C(=O)N(CC2CC2)[C@@H]1c1cccc2c1OCO2 169693716 OFNVSJBKBVFZFZ-RTBURBONSA-N 475.328 3.517 0 1 JHAF CN(C)C(=O)c1cc([C@@H]2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1 203800462 HDSASXVSDXJONP-QFIPXVFZSA-N 483.515 3.951 0 1 JHAF COc1ccc2c(n1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C 215808142 BENOEPUDOPGLCP-XMMPIXPASA-N 483.540 3.773 0 1 JHAF C[C@@H]1C[C@@H](CNC(=O)CCc2cc(=O)[nH]o2)CCN1C(=O)OCc1cc(Cl)cc(Cl)c1 217880775 PHVRJPZKWVNPQW-KGLIPLIRSA-N 470.353 3.761 0 1 JHAF CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 224692859 MMWYONBZWVQASN-WJTDDFOZSA-N 478.688 3.772 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1 225826582 VNSGJPJUJSVBHV-RBUKOAKNSA-N 468.476 3.847 0 1 JHAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCCS4(=O)=O)CC3)cc12 261145080 NSNPLHLWMMBOPL-QAQDUYKDSA-N 464.657 3.988 0 1 JHAF CCCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1 473114962 PQVIVJUHYDLYRA-UHFFFAOYSA-N 478.597 3.620 0 1 JHAF C[C@H](c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)n1cc(Cl)cn1 587080114 RRWMAPPFZDTVCM-GFCCVEGCSA-N 488.918 3.945 0 1 JHAF CCOC(=O)C(=CNc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1)C(=O)OCC 587388541 DPAYTSGPGKBNSH-VWLOTQADSA-N 452.507 3.880 0 1 JHAF COc1cc2ccccc2cc1[C@]1([C@H]2CCCN(C=O)C2=O)CC(=O)c2cc(C)cc(N)c2O1 587392446 AFBCVMKYLYKBDI-CCLHPLFOSA-N 458.514 3.995 0 1 JHAF CCOc1ccc(-c2nn(C(=O)C(=O)NC(CC)CC)c(=O)c3ccccc23)cc1OCC 587668741 CKDSVLJJQHKQTL-UHFFFAOYSA-N 451.523 3.806 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587761242 OQKMDXUBJBMLSO-VUCVNMQBSA-N 471.367 3.748 0 1 JHAF CCOC(=O)c1nocc1[C@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587789978 BDCSDIOVHBWYSX-LAJNKCICSA-N 460.303 3.974 0 1 JHAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCC(=O)O 587796943 UNBQTECLYSBSTF-GIGQVBGESA-N 454.292 3.692 0 1 JHAF CN(C)C(=O)COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1Cl 962698558 NBIDRJUSAYTSBU-LPHOPBHVSA-N 474.838 3.653 0 1 JHAF CCOC(=O)CC[C@H]1c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963774133 FOVIOAMRVYLUHV-FQEVSTJZSA-N 464.518 3.837 0 1 JHAF Cn1nccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1 1772579571 FSMYRFLEJRDXBR-OAQYLSRUSA-N 464.932 3.954 0 1 JHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1Nc1ccccc1 1772596692 GUSVIWXCWLLCLF-HSZRJFAPSA-N 477.590 3.920 0 1 JHAF COc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OC1CCCC1 1857655943 MMJBJONSPGKZHH-UHFFFAOYSA-N 475.593 3.988 0 1 JHAF Cc1cc2c(c(O)n1)C(=O)O[C@@H]2[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 1857767890 XCHQBIJRCPPDBI-WMZHIEFXSA-N 481.302 3.504 0 1 JHAF C[C@H]1CN(CC[S@](=O)C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1C[C@@H](C)O 1911576347 OTDIVKIWFIAMSC-PXHKNVHISA-N 450.595 3.578 0 1 JHAF FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3cccnc3)nn2)o1 1911584541 CFJLMFBGJKZURV-UHFFFAOYSA-N 458.429 3.754 0 1 JHAF CC=C(C)C(=O)O[C@]1(Cc2ccc3c(c2)OCO3)C(=O)OC[C@H]1Cc1ccc(OC)c(OC)c1 2356473691 NXAKWBMWSGBSNY-BCHFMIIMSA-N 468.502 3.639 0 1 JHAF CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@]2(C)CC[C@@H]([C@@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@H]32)[C@H]1O 2356551937 XTAQJIXEGQHTGP-CSAUPPSSSA-N 494.669 3.897 0 1 JHAF CO[C@@H]1c2c([nH]c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@@H]2C[C@@]34CCCN3C(=O)[C@]21NC4=O 2356585506 RWPUAUNPEMCSNR-FPIKBORDSA-N 461.562 3.581 0 1 JHAF COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1 36384338 JGCQKLUZAKPPCE-SUMWQHHRSA-N 458.864 3.974 0 3 JHAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F 788967 NKCNDAZDKCYQLZ-AHWVRZQESA-N 490.575 3.922 0 1 JHAF Cc1ccc(N2CCN(c3cnn(-c4nc5ccccc5s4)c(=O)c3N(C)C)C[C@@H]2C)cc1 2236269 OSSMWWXGIUPQSO-SFHVURJKSA-N 460.607 3.932 0 1 JHAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cccc3ccccc23)C1 4045427 GKQJCEKVMFFMQD-NOOLENRPSA-N 470.573 3.735 0 1 JHAF CC(C)OCCNc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1 13685213 RWCFUFFRGAMLIQ-UHFFFAOYSA-N 474.989 3.695 0 1 JHAF CCN1CCN(C(=O)[C@@H](Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C(C)(C)C)cc2)CC1 26168803 VBTQLJRYVDHQCK-VWLOTQADSA-N 493.648 3.679 0 1 JHAF N=C(N)c1cccc(C(=O)N[C@H](C(=O)NCC2CCC(CN)CC2)c2ccc(-c3ccccc3)cc2)c1 27756512 IYWXIPDHUOCHLM-HTLZXYJSSA-N 497.643 3.990 0 1 JHAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccccc2)cc1 28019629 LUZUQJMOOFMGRU-WWPPMECYSA-N 480.634 3.632 0 1 JHAF C=C[C@]1(C)CC(=O)[C@@H]2[C@](C)(O1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@H](OC(C)=O)[C@@]21C 34088874 DCALPWFJQOAZCX-BINXTNOESA-N 478.582 3.547 0 1 JHAF biogenic Cc1noc(C)c1CN1[C@@H](c2cn(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O 49793026 VLFPTMMXJBTMSK-HSZRJFAPSA-N 451.504 3.625 0 1 JHAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 82075484 WRTSQYHQUFSNHU-RPWUZVMVSA-N 496.567 3.621 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 82211767 TXJSZTDADIHULH-SJBWYUQZSA-N 472.626 3.895 0 1 JHAF CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnco5)n(C5CCCC5)c4n3)cn2C)CC1 84670253 PSWIPMICOQJHRP-UHFFFAOYSA-N 474.569 3.671 0 1 JHAF COC(=O)CN(C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1ccccc1)C(=O)C(C)(C)C 84687948 GQNHFBFYWMIIBE-NFBKMPQASA-N 454.592 3.991 0 1 JHAF CO[C@H](c1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2)[C@H](O)C(C)(C)O 95575629 LZZOZGIVJWVVNH-RPWUZVMVSA-N 468.502 3.875 0 1 JHAF CCOC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1 95579351 HFEWHYSZZPFSCA-UHFFFAOYSA-N 487.560 3.747 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O 95716348 NLOZQMPIFLOJIN-NXMSCROESA-N 476.614 3.603 0 1 JHAF C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95901521 SNGIXDWGPLKZOT-NZAHZBTPSA-N 487.556 3.596 0 1 JHAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO 95904054 QFSNHFHDQKKUQI-LRXVAGHRSA-N 463.529 3.724 0 1 JHAF COc1ccc(NS(=O)(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1 96258536 GWJYQDLLRWEELL-OAQYLSRUSA-N 495.513 3.585 0 1 JHAF COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21 96929146 IOXBQQNEPQTXSK-UHFFFAOYSA-N 466.291 3.759 0 1 JHAF COc1ccccc1OCCN1C[C@@H](COc2ccc3[nH]c4ccccc4c3c2)OCS1(=O)=O 96939481 LENFJMFLZMBXDV-IBGZPJMESA-N 482.558 3.776 0 1 JHAF CCOc1ccc(N2C(=O)C[C@@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(Cc3ccccc3)C2=O)cc1 98085577 DNZCJUYEVHTOGV-ULUWBBDRSA-N 496.560 3.704 0 1 JHAF COc1ccc(C2=NN(C(=O)COc3ccccc3)[C@H](c3ccc(OCC(=O)O)c(OC)c3)C2)cc1 103172836 ZVFQAXRAVGOSKC-QHCPKHFHSA-N 490.512 3.924 0 1 JHAF CCC(CC)CN1CC[C@@H](CNC(=O)/C=C/c2ccc(Cl)cc2)N[C@@H](CN2CCCCC2)C1=O 118700453 IFIMILOLJZBROZ-KYKXIQHDSA-N 489.104 3.951 0 1 JHAF Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CCC(Oc4ccccc4F)CC3)sc12 169330369 MWNYBDMBUNWRDN-UHFFFAOYSA-N 493.560 3.702 0 1 JHAF COC(=O)c1ccc([C@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 169690255 ASUZXMTWZNODRS-SFTDATJTSA-N 458.426 3.672 0 1 JHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](S(=O)(=O)c4ccccc4)[C@@H]3C3CCCCC3)cc2)no1 169696409 XZKAXMFBAOMQCC-GMAHTHKFSA-N 479.558 3.752 0 1 JHAF COCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cncnc21 169708044 UPPZFQHIMKWCCY-UHFFFAOYSA-N 478.940 3.668 0 1 JHAF COC(=O)c1cccc(NC(=O)N2CCn3c(c(O)n([C@H]4C[C@@H]4c4ccccc4)c3=O)C2)c1Cl 169724958 NHJFXSVEOFQPOO-AEFFLSMTSA-N 482.924 3.572 0 1 JHAF CC1=C[C@H]2[C@H]([C@@H](O)C[C@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)CO)[C@]2(C)Cc3cnn(-c4ccccc4)c3C=C12 195161541 FKAINCOIINXAOK-UXPRSAOFSA-N 488.628 3.730 0 1 JHAF O[C@H](COc1cccc(-c2ncc3ccn(C4CCNCC4)c3n2)c1)CN1CCc2ccccc2C1 219778911 SBFMFZNHNVQTIF-SANMLTNESA-N 483.616 3.821 0 1 JHAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1-c1cncnc1 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CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]12C 2356572156 QGNJGKWIOMQCST-APCKNBGMSA-N 462.671 3.726 0 1 JHAF CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCCc2ccccc2)c2cc(C(N)=O)ccc2O1 2492075 LWELUAJJDZCAIC-QHCPKHFHSA-N 492.620 3.655 0 1 JHAF O=C(c1cccnc1)[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cn4ccccc4n2)CCO3)C1 11784629 MJXBAFPVBAJEIQ-QHCPKHFHSA-N 495.583 3.859 0 1 JHAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(NC(=O)CCC(=O)O)cc1 27863964 PHTOEVUIUDHUOE-QHCPKHFHSA-N 467.522 3.753 0 1 JHAF CC(C)CNC(=O)[C@H]1S[C@@H](c2ccc(F)c(Br)c2)N(CCc2ccccn2)C1=O 28819479 GICHLNQZBLBXIN-NQIIRXRSSA-N 480.403 3.941 0 1 JHAF C[C@H](Cc1ccc2c(c1)O[C@@](C(=O)O)(C(=O)OCC(C)(C)C)O2)NC[C@H](O)c1cccc(Cl)c1 29555517 YTNVHDGHMXNPQC-LROSEOONSA-N 491.968 3.736 0 1 JHAF COc1ccc(CN(Cc2ccc(-c3nnn[nH]3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 49090058 FBAYADNKOSZSNU-UHFFFAOYSA-N 469.954 3.920 0 1 JHAF CCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(Oc3ccccc3)O[C@H]2[C@@]1(C)F 66262527 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CN1C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21 95888774 OPCFEBKPVRKUOI-YVWKXTFCSA-N 473.913 3.839 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 95900667 MCJXNBRGFCMFNB-ASASOQJESA-N 465.550 3.774 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1 95900668 MCJXNBRGFCMFNB-FEGXGRLVSA-N 465.550 3.774 0 1 JHAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@@H]1CO 95907138 UXPANLXRCNMZBB-XUVXKRRUSA-N 484.355 3.983 0 1 JHAF COc1ccccc1[C@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2nc(C)no2)cc1 96177146 AYBDPRBWSXRQEE-NRFANRHFSA-N 459.506 3.796 0 1 JHAF C[C@H](NC(=O)c1cnn(C)c1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709597 WFIJKBYDPZMLQR-HRAATJIYSA-N 471.508 3.608 0 1 JHAF Cc1cc(CN2CCC(CO)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O 169711405 PVICIBSSBOPGLQ-UHFFFAOYSA-N 496.007 3.871 0 1 JHAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccco3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 210806819 LMHISDJKTGLVSH-LVEBQJTPSA-N 493.512 3.800 0 1 JHAF C[C@H](c1ccc(Cl)cc1OC1CNC1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219032018 ZEDLSCZYQROHLE-MRXNPFEDSA-N 482.991 3.752 0 1 JHAF COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccccc1I 299839681 SCVMOTIBGIQSEZ-UHFFFAOYSA-N 475.666 3.714 0 1 JHAF O=C(O)c1cc(F)cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587108468 QTFUPJGTMYMEQJ-CQSZACIVSA-N 457.405 3.945 0 1 JHAF COc1ccc([C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OCC(=O)N(C)C)c1 587431019 XYFSUEQSDGNCNP-DFHRPNOPSA-N 473.525 3.862 0 1 JHAF CC[C@@H](C(C)=O)[C@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963067522 QGJHEELVMFYQDX-YMGHSFPGSA-N 458.555 3.996 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1c(F)cccc1N1CCOCC1 963149806 QYMORKYKTRBVPF-SBUREZEXSA-N 477.558 3.629 0 1 JHAF CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(C)CC3)c2cn1 1772612157 QCXZBOAXZXYRAD-UHFFFAOYSA-N 462.554 3.631 0 1 JHAF CC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@]3(CO)C[C@@H]23)c2ccccc21 1772652075 LQWOMTATXDJQAR-BKSPAHHJSA-N 498.942 3.768 0 1 JHAF O=S(=O)(Nc1ccc([C@@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccccc1 1857748626 CJXRDDBUZFGXAM-NRFANRHFSA-N 457.602 3.561 0 1 JHAF CC=C(C)C(=O)OC[C@](O)(COC(=O)[C@H](C)CC)c1ccc(COC(=O)[C@@H](C)CC)cc1O 2356741029 DJSPEHXVLALPGQ-UVNWJPITSA-N 464.555 3.768 0 1 JHAF COc1ccc(NC(=O)c2cc(-c3sc(NC(=O)c4ccccc4)nc3C)n(CCO)n2)cc1 95600910 RDCLITCFQKOHSC-UHFFFAOYSA-N 477.546 3.821 0 3 JHAF CCOC(=O)[C@@H](Nc1ccccc1NC(=O)OC(C)(C)C)c1nnnn1Cc1ccccc1 205858317 CMXWDCCXDIGFRP-IBGZPJMESA-N 452.515 3.785 0 3 JHAF COCCCN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2136739 YXXITLOQZNPPPP-KBMIEXCESA-N 451.954 3.889 0 1 JHAF biogenic COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4045256 MWMQWZXOYURWRF-NOOLENRPSA-N 473.573 3.573 0 1 JHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4080793 VUTPORKXHLWNNS-SYYKKAFVSA-N 455.942 3.615 0 1 JHAF CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2ccc(Br)cc21 13737540 XQOHOAPORHVHSQ-LPHOPBHVSA-N 459.369 3.915 0 1 JHAF CN1CCC[C@H]1CCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964786 AAOMCRXLZYHHET-SFHVURJKSA-N 458.580 3.928 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2 22930623 YMYZKGIHGMHZDL-WDAWEKNVSA-N 463.578 3.536 0 1 JHAF CC(=O)N1CCN(Cc2ccc3[nH]c(-c4cc5cc(-c6cn[nH]c6)ccc5[nH]c4=O)cc3c2)CC1 28604269 YZAHMIZAOIVVEF-UHFFFAOYSA-N 466.545 3.731 0 1 JHAF CC(=O)O[C@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2C=C(C)[C@@]2(C)C(=O)[C@H](C)C(=O)[C@@]32C(=O)O)C1(C)C 29230981 BXQKMPWOGVXXTR-WIFILUMMSA-N 472.578 3.781 0 1 JHAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]cn1)OCCc1c[nH]c2ccccc12 29565295 XSPXCFFWWXNIEV-VWLOTQADSA-N 484.560 3.611 0 1 JHAF O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1)N1CCCC1 34859921 PKINHLIBYNSHBS-UHFFFAOYSA-N 450.383 3.924 0 1 JHAF CC(C)C[C@H](N)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 40662848 IJLSAPBOKUPXOG-YWMAMYRUSA-N 481.933 3.725 0 1 JHAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 82208522 KSEGTEUIRFTJMT-GSDHBNRESA-N 494.632 3.654 0 1 JHAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)N(C(=O)c3cnccn3)C2)c1 82214456 JGMDGWKOPIEUEA-VVFDFAJGSA-N 492.620 3.712 0 1 JHAF CCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O[C@]1(O)C(F)(F)F 95560323 POWFXANMMZEXFC-KUDFPVQQSA-N 452.356 3.887 0 1 JHAF NS(=O)(=O)c1ccc(CCNc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3s2)cc1 117617850 AFIMWDFNFASEIT-UHFFFAOYSA-N 467.498 3.779 0 1 JHAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169695206 CRHJQKCMAHFUPC-RTBURBONSA-N 456.564 3.717 0 1 JHAF O=C1CCCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)CO1 253917824 OBYVYGBKVWLLAJ-CLJLJLNGSA-N 492.616 3.935 0 1 JHAF COC[C@H]1C[C@H]1c1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2 261160478 QTABVVZSDGWCFB-JSCKWUSGSA-N 465.587 3.860 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC(F)(F)C(F)(F)C4)c3F)C2)cc1 261187229 XUYDKSPSNYBZLL-SUMWQHHRSA-N 485.457 3.561 0 1 JHAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2ccc(Br)nc2[nH]1 586946467 YMGZCQJISVNJQH-UHFFFAOYSA-N 455.384 3.989 0 1 JHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4nc(O)[nH]c4cc3[nH]2)C[C@@H](C)O1 586969853 OZOZPZFOUULTPP-BETUJISGSA-N 461.551 3.994 0 1 JHAF CCS(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238855 GTGJVFXDOOZLTA-OMXJDXKCSA-N 463.600 3.912 0 1 JHAF Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587513483 AHHVDRJEHRSWLX-AREMUKBSSA-N 451.567 3.508 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCN3CCN(C)CC3)cc2)N1 587766882 OSGAFWCKMOSDGK-WAIKUNEKSA-N 462.407 3.838 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(CO)cc12 587828315 SFRYSRDGDKLSGT-APXPCNQMSA-N 484.321 3.862 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Br)s2)(C(O)O)N1 587844456 ANKFGOYVKHNQRC-NZFNHWASSA-N 451.155 3.501 0 1 JHAF CN(C)CCCNS(=O)(=O)c1ccc([C@]2(C)c3ccsc3CCN2Cc2cccnc2)cc1 962998871 WSZVRPJTVFOHQF-RUZDIDTESA-N 484.691 3.695 0 1 JHAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@@]1(C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963137902 HCOFGBIEVGSLDD-MWTRTKDXSA-N 490.582 3.817 0 1 JHAF C[C@@]1(CCC(=O)c2ccccc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963669929 WKFPIRXCNAKSCI-IALVYGIMSA-N 486.568 3.678 0 1 JHAF COc1ccc([C@]2(CO)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c(OC)c1 963905540 YFGDJJWLPASXSK-WXTAPIANSA-N 471.550 3.885 0 1 JHAF O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)nc1C1CC1)c1ccccc1-n1nccn1 1772615321 PGLAFVSBBJDKSH-HOTGVXAUSA-N 457.460 3.717 0 1 JHAF Cc1ncc([C@H](CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)s1 1772625768 QHNOSMIBNRPDFO-KRWDZBQOSA-N 458.490 3.728 0 1 JHAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CCCCC3)cc2)cc1 1857773455 DWMTUTVNKOTWEW-UHFFFAOYSA-N 456.608 3.952 0 1 JHAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2([C@H](O)CCC(C)C)[C@@H](O)CCC(C)(C)[C@H]12 2356372268 AVTWZMIMQMGJEM-QCYWYWEQSA-N 480.642 3.533 0 1 JHAF CC(C)CC[C@@H](O)[C@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356452687 ZQJLJTBAWSHGIA-APXQPTFFSA-N 450.660 3.704 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 2356613755 XTLHEUFWRQKNNG-HXUWFJFHSA-N 455.466 3.736 0 1 JHAF COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 95569259 YGWHZKWKKSSXRX-XMMPIXPASA-N 473.581 3.866 0 3 JHAF COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)Nc4cccc(O)c4)C3=N2)cc1OC 104030377 SGCLUKAWHWIJRP-LPHOPBHVSA-N 462.428 3.526 0 3 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4ccccc4)C[C@H]2C(=O)N3)cc1 8300058 JQAAWMTVZMRBCV-RDPSFJRHSA-N 455.514 3.718 0 1 JHAF biogenic CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(c2ccccc2)C5)CC1 13600102 SJNNSUBLVMRRRE-UHFFFAOYSA-N 464.522 3.755 0 1 JHAF CCNC[C@@H]1CCN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 13649758 WUHZZIORFGVDDD-AWEZNQCLSA-N 459.468 3.850 0 1 JHAF O=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)cc1C(F)(F)F 28770993 DWHJMEBVMRWJNK-PWRODBHTSA-N 476.451 3.645 0 1 JHAF COc1ccc(Br)c([C@@H]2CCO[P@@](=O)(COCCn3cnc4c(N)ncnc43)O2)c1 28974712 OGOZVCVNHIYNDI-JGVYIQDASA-N 498.274 3.525 0 1 JHAF COc1cccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 38147499 OVDBMYJIRRBBKC-CLCZQPDDSA-N 452.570 3.960 0 1 JHAF COc1ccc(-c2nc3ccc(NCc4cccc(C)c4)nc3n(CCNC(C)=O)c2=O)cc1 40429374 CUZUNVLTQYLNFQ-UHFFFAOYSA-N 457.534 3.524 0 1 JHAF CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@@H](O)[C@H]2O 40862311 CNJVHHYFXJIZHZ-OEOAZWSVSA-N 456.491 3.584 0 1 JHAF biogenic Cn1c2ccccc2c2nnc(Sc3nc(N4CCCCC4)nc(N4CCCCC4)n3)nc21 49820358 NZOFNLOHPVJQKU-UHFFFAOYSA-N 461.599 3.833 0 1 JHAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 82213882 ZOGKSMXOJSUYQB-IKBVOHNTSA-N 480.605 3.515 0 1 JHAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2CC)cc1 95590261 KHRNSXIHUJHLRG-NBHGPNQESA-N 450.587 3.592 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@H](CO)N3C)cc1 95666771 GDEYPADDHJISEC-HRNNMHKYSA-N 461.606 3.946 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccccc1 95727540 MAQXNBBOUPRBOV-YPCDYVTLSA-N 495.645 3.649 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95794062 JOLNEHFVMQQSOB-OSWQYVSFSA-N 486.657 3.967 0 1 JHAF CNC[C@@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95849160 FXDXYRRSNQUVQL-JLHGSKIFSA-N 494.617 3.502 0 1 JHAF CCCc1sc(-c2ccc(OC)c(OC[C@H](C)O)c2)nc1CSc1nc(N)cc(N)n1 96283894 CPOIYKQLEDMXOZ-LBPRGKRZSA-N 461.613 3.778 0 1 JHAF Cc1cc(-n2c(SCc3cc(=O)n4ccccc4n3)nc3nnc(C)c-3c2N)ccc1Cl 103623261 KCHVPKGKFXQHOL-UHFFFAOYSA-N 463.954 3.920 0 1 JHAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](O)C1CC1 140548982 HJNTUQUTZWHBEL-OAQYLSRUSA-N 451.910 3.964 0 1 JHAF CN1CC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)CC1=O 169346691 PGLNCLMGIVUYCJ-UHFFFAOYSA-N 454.880 3.968 0 1 JHAF CN1CCN(CCOc2ccc(-n3c(-c4ccc(O)cc4)cc4ccc(O)cc4c3=O)cc2)CC1 169348167 MHLOFQBKAZYQQC-UHFFFAOYSA-N 471.557 3.695 0 1 JHAF CN1CCC[C@@H]1COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 299881164 NMXACVFLEWSRNF-YADHBBJMSA-N 494.617 3.839 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc6c(cc5[nH]4)NC(=O)CO6)[nH]c23)cc1 586953976 VVQKWIDOWNUHPI-UHFFFAOYSA-N 489.513 3.852 0 1 JHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 587049967 KYPUEOMHBCRWKL-SREVYHEPSA-N 453.886 3.938 0 1 JHAF CC1(C)[C@@H]2CC[C@@]1(CS(N)(=O)=O)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369915 RNHNCCZMJHKUPK-OPJFBBAISA-N 459.539 3.744 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCN(CCO)CC2)cc1Cl 587541184 DODIZHQZMDOBST-JYFHCDHNSA-N 480.948 3.863 0 1 JHAF CC(C)(C)OC(=O)N1C[C@]2(CC[C@H]1C(=O)O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580864 FEQMNBCLIKWSSQ-RGUAHJAXSA-N 455.463 3.577 0 1 JHAF CCCCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587750968 VRDUPPWPUSZQKU-NZCGUCNHSA-N 455.368 3.720 0 1 JHAF CCN1C=C(C(=O)OC)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 587766687 GYFLCOYDYIJUBD-DMZKTXOQSA-N 460.347 3.966 0 1 JHAF CC(C)(C)OC(=O)N1CCN(CCOc2ccc([C@@]3(C)NCCc4nc5ccccn5c43)cc2)CC1 962983122 AQKBFSJMFMOPSU-MUUNZHRXSA-N 491.636 3.675 0 1 JHAF COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)cc1)C[C@@]21N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963552982 QEGREZIBQVXYES-VLUSQRCCSA-N 477.513 3.790 0 1 JHAF COc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)cn1 1772643173 FHCTVOWBKSMPQX-QGZVFWFLSA-N 474.439 3.874 0 1 JHAF C[C@@H]1NCCc2c1sc(NC(=O)CCN[C@H]1C[C@@H]3CNC[C@@H]3C1)c2-c1nc2cnccc2s1 1857615839 PDPXCZXYUKMTFR-CAOSSQGBSA-N 482.679 3.543 0 1 JHAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c4c2[C@]2(CO4)[C@H](CC(=O)[C@H](OC)[C@@H]2OC)C[C@@H](C)[C@@H]1C)OCO3 2356329064 RORPCOKXTNGOLM-CHNWRHHNSA-N 486.561 3.891 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356565775 KTUQOEPNJJMHIM-NXHBOIQCSA-N 490.637 3.740 0 1 JHAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)c(O)c(OC)c1O 2356752685 JXEFXFMYJZJUSV-BVZFJXPGSA-N 466.486 3.632 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61904860 YDHQTOMLKDHIBO-LJQANCHMSA-N 475.781 3.685 0 3 JHAF Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccco4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 61921223 JMSLEVPZXQAXQI-DOUCHOMGSA-N 483.568 3.595 0 3 JHAF CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)C1 8595785 TWNJZOHBLRGVLQ-GOSISDBHSA-N 472.545 3.601 0 1 JHAF CCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc12 13611794 QUJQEVWYSDTKRE-UHFFFAOYSA-N 450.520 3.568 0 1 JHAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCN2CCCC2)cn1 38270001 BMOCRUPXBPXIDF-NRFANRHFSA-N 475.584 3.848 0 1 JHAF O=C(O)COc1cccc2c1[C@H](O)C[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2 40567254 XXDPZQAVYHVWAV-RLWLMLJZSA-N 463.486 3.836 0 1 JHAF CCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1 73198536 VKISKXWEKUKQJG-QHCPKHFHSA-N 493.629 3.849 0 1 JHAF CCOC(=O)N1CCN(c2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82126752 SMJOWNLLGKMAKJ-UHFFFAOYSA-N 451.527 3.538 0 1 JHAF COc1cc2nc(NC[C@@H](O)CO)nc(NCCc3ccc(Oc4ccccc4)cc3)c2cc1OC 82130703 KGBZWQLKOQVAQJ-LJQANCHMSA-N 490.560 3.859 0 1 JHAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccccc3)n2)C1 82132420 TWQPAHWSCNCZAQ-SFHVURJKSA-N 483.494 3.794 0 1 JHAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC 82192208 QDWAZHANCHDNFS-OAJATRTFSA-N 496.604 3.828 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc(F)cc1)CC31CN(CC2CCOCC2)C1 95793733 RKMLOWHTXZCLAZ-SANMLTNESA-N 493.623 3.855 0 1 JHAF O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95875696 QUOXIPRDJDALTM-REUBFRLUSA-N 459.565 3.882 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(CC5CCOCC5)CCCCN4[C@H]3CO)cc2)c1 95877153 HTOXPRASVGCNJV-ULNSLHSMSA-N 491.676 3.707 0 1 JHAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccc4c(c3)OCO4)nc(Br)c3cccnc23)CC1 103072901 MSSOVAJOJVVJPA-GASCZTMLSA-N 498.381 3.733 0 1 JHAF COc1ccc(CC2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1 138220411 FTKWTXVQRSNZSN-UHFFFAOYSA-N 455.584 3.638 0 1 JHAF CCC[C@@H]1c2ccccc2CNN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 214319671 VKMIDUPIBSZXTO-NELJVSICSA-N 488.592 3.650 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(F)cc(F)c3)cc2[nH]1 223784396 SZEUUTNYIKHBRV-QHCPKHFHSA-N 450.401 3.873 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2[C@H]3CC4C[C@H]2CC(Cl)(C4)C3)cc1F 261158034 QHMLHLDDXYHXGR-MUBOBSOCSA-N 483.005 3.948 0 1 JHAF O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(OC(=O)CC2CC2)c1 299821321 CGQOANXOCNXBEZ-GOSISDBHSA-N 491.466 3.819 0 1 JHAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299879449 KSEGTEUIRFTJMT-TWJOJJKGSA-N 494.632 3.654 0 1 JHAF O=[S@](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(c1ccccc1)c1ccccc1 586961781 XRQFWFQUDDSOQA-MGBGTMOVSA-N 495.626 3.622 0 1 JHAF NC(=O)c1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 587178475 CFNTVEUEYFKVFX-UHFFFAOYSA-N 489.054 3.538 0 1 JHAF COc1cc2c3c(c1)O[C@@](c1cc4ccccc4cc1OC)([C@H]1CCCN(C=O)C1=O)[C@@H](C2)C3=O 587440671 BPHHNVZQIYBBHW-IKSSWHGMSA-N 471.509 3.895 0 1 JHAF COC(=O)C[C@@]1(c2cccc(OC)c2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601342 SBONDYPFOMIYJR-OFVILXPXSA-N 450.443 3.830 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)NCCC(=O)O)(c2cccs2)N1 587847874 MGIHPJAOSGKUCJ-FKIZINRSSA-N 469.376 3.799 0 1 JHAF NC[C@H]1CC[C@H](NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 653747981 MYLXBPBYSLWELK-RSXXEETQSA-N 472.427 3.850 0 1 JHAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(CCOc4ncc(Br)cc43)N12 962667143 NGVOUUKHYMLPDQ-VXKWHMMOSA-N 454.324 3.517 0 1 JHAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1cccc(I)c1)(c1ccccn1)NCC2 962923595 IIXSVDMOFGIPPZ-QHCPKHFHSA-N 483.353 3.826 0 1 JHAF COC(=O)c1ccc([C@@]2(C3CCNCC3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963173978 FSDGHNSEYUFKOC-JPYJTQIMSA-N 496.913 3.988 0 1 JHAF COc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)c1 1772608785 GDXGGCSXNWKUKL-QGZVFWFLSA-N 474.439 3.874 0 1 JHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H](N2CCOCC2)C1 1772632673 YZNQEVAANSONJW-GOSISDBHSA-N 472.467 3.988 0 1 JHAF O[C@H](Cn1cncn1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 1772636608 IUWNEYXCHYFQDL-CYBMUJFWSA-N 450.134 3.972 0 1 JHAF COc1ccc(CCN2C=N[C@@H]3C(=O)NC(Cc4ccc(OCc5ccccc5)cc4)=N[C@H]32)cc1OC 1857610475 PEUPKQGPACRQGN-NSOVKSMOSA-N 498.583 3.635 0 1 JHAF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c(C(=O)OC)[nH]c4ccccc14)[C@@H]23 1857748393 LVWHMTCENYDBSA-SNMOHMLRSA-N 467.610 3.973 0 1 JHAF CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1 1911579336 YNOXQYPNBSQQEI-FQEVSTJZSA-N 453.518 3.756 0 1 JHAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3Cc2cn3ccccc3n2)cc(OC)c1OC 1911583397 QFNLHHCMQDABJU-ZKTXZKFHSA-N 464.566 3.676 0 1 JHAF COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NCc3cccc(Cl)c3)CN(C)C(=O)C2)cc1 2356367247 YZTHYLXHCIFHQQ-IRLDBZIGSA-N 458.002 3.772 0 1 JHAF COc1c(Br)cc(Br)c(CCNC(=O)[C@H]2CCCN2C)c1Br 2356796306 NCJYNZUCDUGPSV-GFCCVEGCSA-N 499.041 3.736 0 1 JHAF CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCSCC1)C2 95600631 VLQCMXPDDJPWEN-NLFFAJNJSA-N 460.640 3.918 0 3 JHAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]1(C)C2=O 100067727 CNSUXOYAIZBGRY-MXJWONDPSA-N 472.578 3.948 0 3 JHAF in-vitro CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4039006 XVKLRASSOHGTFR-LRQRDZAKSA-N 478.362 3.633 0 1 JHAF O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4c[nH]nn4)cc23)CC1 13493016 TZCZMKAONNBNIA-UHFFFAOYSA-N 473.556 3.759 0 1 JHAF COC(=O)[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1)c1ccccc1 13560998 HFQBEBGFOOARGT-OAQYLSRUSA-N 459.481 3.643 0 1 JHAF COc1cccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)c1 13778423 IAOGVQLLIKLDLH-HSZRJFAPSA-N 450.516 3.818 0 1 JHAF COc1ccccc1N1CCN(Cc2c(Br)nc3c4ccccc4nc(O)n23)CC1 13780720 SQLAWIQQCRSIOA-UHFFFAOYSA-N 468.355 3.681 0 1 JHAF O=C(Nc1ccc(F)c(F)c1)[C@@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 16042838 FMCGJXRTDIOWFL-SELNLUPBSA-N 492.526 3.505 0 1 JHAF biogenic COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Br)c2Cl)cc1N1CCNCC1 27654564 SWYUHORONVNNJC-UHFFFAOYSA-N 495.226 3.975 0 1 JHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(Cl)cc2o1 36126707 PGRNXALRNBGGDQ-UHFFFAOYSA-N 458.873 3.709 0 1 JHAF Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)CC(C)C)c(C)c1 38455507 LPIODVFRQMCPON-GOTSBHOMSA-N 493.570 3.734 0 1 JHAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 40763994 YWGWPMPUZNGACH-DPJBPYIISA-N 451.607 3.778 0 1 JHAF O=C(O)CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1 53184671 NDGVHMLPQLCZGY-UHFFFAOYSA-N 478.503 3.708 0 1 JHAF O=C(NCc1ccncn1)c1ccc(Oc2ccc(CC[C@@]3(O)CN4CCC3CC4)cc2)cc1 72173465 YROZMGJALTWTLQ-HHHXNRCGSA-N 458.562 3.588 0 1 JHAF CCN(CC)C[C@@H](O)CN1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 84462530 AZMBUVRQZHGIJU-XMMPIXPASA-N 485.717 3.844 0 1 JHAF CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1F)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 84618812 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CC(=O)[C@H]1CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 255208074 DVBQZLGFGCAWRI-VEGDBGFWSA-N 470.606 3.661 0 1 JHAF Cc1cn(-c2ccnc(Nc3cc(C)c(OCCN4CCCC4)c(C)c3)n2)cc1CN1CC(O)C1 263620338 CXYOUSONGUCKEF-UHFFFAOYSA-N 476.625 3.587 0 1 JHAF in-vitro CC1=CC(=O)O[C@@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 299806683 KPHFCEHLXFRNMH-SLWLNILOSA-N 451.585 3.522 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C 299886112 WPPZDSLQRQYILT-SJBKTWHCSA-N 477.671 3.507 0 1 JHAF COC(=O)c1cc2[nH]c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2cc1OC 586939866 YBJDBYPDRJBYFP-SFHVURJKSA-N 451.932 3.687 0 1 JHAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)CCN1C(=O)c2ccccc2C1=O 587623207 NXEQHAGEBCBEFN-UHFFFAOYSA-N 451.280 3.984 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587806618 KISJBKNHAQVWPW-IPQOISQHSA-N 482.346 3.955 0 1 JHAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c2c(n1CC(=O)O)CCCC2=O 653717825 GTXMSWKDWDLLNC-UHFFFAOYSA-N 455.507 3.963 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc([C@@H]3NC4(CC4)Cc4ccc(Br)cc43)cc12 961613917 INHCQCWEOPODDJ-XLIONFOSSA-N 487.423 3.630 0 1 JHAF CCOC(=O)C[C@]1(c2ccc(OCC)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962675072 WRHGNVWIVIGFCP-SVBPBHIXSA-N 462.546 3.929 0 1 JHAF O=C(O)CN1C=C[C@@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2cccc(Cl)c21 962701578 KJQZSJMVHOJSND-OXJNMPFZSA-N 470.806 3.759 0 1 JHAF CC(C)(C)OC(=O)NC[C@]1(c2ccc(O)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962773474 WNXCHQVGHNPXSE-XMSQKQJNSA-N 450.457 3.806 0 1 JHAF COc1ccc2c(c1)OC(c1ccccc1OC)=C[C@]21N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963505962 DDEDALBOCNPNLV-IDISGSTGSA-N 459.498 3.994 0 1 JHAF COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCSC(=N)N2)c2cc(O)cc(F)c2O3)cn1 1772649870 HJUXEBNQECCPRT-QFIPXVFZSA-N 467.482 3.593 0 1 JHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCN(C)C)C4=O)cc3n2)cc1Cl 1857600841 CFCHAWHMZOSJHB-UHFFFAOYSA-N 457.962 3.866 0 1 JHAF Cc1ccc(-c2c(N)c(-c3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 1857758836 YXHTUWSJQNYFMR-UHFFFAOYSA-N 451.324 3.619 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C(C)(C)[C@]2(O)CCc3c(cc4occc4c3C)[C@]2(C)[C@H]1OC(C)=O 2356383058 XOTNHMCJXKGKCN-ZFHDUQIYSA-N 472.534 3.511 0 1 JHAF CC(=O)[C@H](O)[C@H](O)CC(C)=CCC[C@@H](C)C=CC=C(C)CCCC1=CC(=O)N(CC(=O)O)C1 2356644937 YLWWSDVSVMNCNP-RNHNHXFSSA-N 461.599 3.576 0 1 JHAF O=Cc1ccc([C@H](C2CCCC2)[C@@H]2C[C@H](CN[C@@H]3CC[C@H](O)C34CCCC4)[C@@]3(O)C[N@@]23)cc1 2356676810 ZJWZLBREFXSBBT-HRAORJRSSA-N 452.639 3.839 0 1 JHAF COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccsc3c2=O)cc1OC 2909232 MZIAIURGYCSNAG-UHFFFAOYSA-N 486.575 3.745 0 3 JHAF CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1 3222619 WBFLGXSZHMTNJY-GFCCVEGCSA-N 473.938 3.813 0 3 JHAF aggregator CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1=O 12053940 GDAJOVQPNLRNIY-OAQYLSRUSA-N 478.637 3.886 0 1 JHAF CC(=O)OC(C)(C)[C@H]1CC[C@](C)([C@@H](O)COc2ccc(CCNC(=O)c3ccccc3)cc2)O1 14824323 GFABGVSRKCKLKA-CLCZQPDDSA-N 469.578 3.678 0 1 JHAF OC[C@@]1(CCc2ccccc2)C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 26002466 HPOFBTJVKIPQOL-BUDNTNNOSA-N 475.629 3.814 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@H]1CN2 28654951 JODRRUQCPGURFJ-TTXYLKAQSA-N 462.594 3.570 0 1 JHAF COCCO[C@H](C)c1ccc2cc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)ccc2n1 40934300 WZJDPQPHKCQBOE-MRXNPFEDSA-N 498.547 3.831 0 1 JHAF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C=C[C@@H](O)C(=O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 49872159 MCEHIUSRVOSOFI-PPEGKMTJSA-N 462.671 3.726 0 1 JHAF O=C(N[C@@H](CCc1ccc(F)cc1)C(=O)NC[C@H]1CC(Br)=NO1)OCc1ccccc1 70460269 GXVQRGKWWGSXBX-MOPGFXCFSA-N 492.345 3.667 0 1 JHAF COc1ccccc1-c1ccc2cnc(Nc3cccc(N4CCN(C[C@H](C)O)CC4)c3)nn12 73141736 LPIVFMVCIWTQEK-IBGZPJMESA-N 458.566 3.651 0 1 JHAF CC(C)(C)N1C(=O)N/[N+](=C(C(/c2ccccc2)=[N+]2/NC(=O)N(C(C)(C)C)C2=O)\c2ccccc2)C1=O 73294781 TZEACJLEMOQVNK-UHFFFAOYSA-P 490.564 3.707 0 1 JHAF COc1cccc(CNC(=O)[C@@H](NC(=O)c2csc(-c3ccccc3)n2)C(C)C)c1OC 82069934 RPPUBPUEQMIUOV-FQEVSTJZSA-N 453.564 3.898 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C 95689015 BJYPLSOQEPUFOR-LEHBWIKQSA-N 489.563 3.929 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccccc1F)O2 95726485 BPFQPMHSEGKASF-ZNFXYMOSSA-N 470.545 3.638 0 1 JHAF CCOC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95872678 SVRUDDLQEWNAQN-IMWIBFENSA-N 454.567 3.800 0 1 JHAF NC(=O)c1cc(I)ccc1NC(=O)/C=C/c1cccc(Br)c1 96923719 PIQFLKOEQNXADK-QPJJXVBHSA-N 471.092 3.805 0 1 JHAF Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H]3CN(c4cc(C)nc(C(F)(F)F)n4)C[C@@H]3C2)c1 116822374 FJWPOPXYAKMPAW-IAGOWNOFSA-N 468.483 3.778 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCN(c3ccccn3)C[C@@H]2C)n2c1COCC2)c1ccccc1 146092353 ZADIMFJOLYPMLW-NZQKXSOJSA-N 487.604 3.645 0 1 JHAF Cc1ncccc1-c1nc2cn(-c3ccccc3)nc2c(=O)n1C[C@H]1CCCN(C[C@H]2CCCO2)C1 169331020 OEMOAFYQHHFAMW-JTHBVZDNSA-N 484.604 3.844 0 1 JHAF Cc1ccc(N2CC(=O)[C@@H](C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1 169717314 VABJUYAPHWVGJU-DEOSSOPVSA-N 466.534 3.970 0 1 JHAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21NC(=S)N(C2CCOCC2)C1=O 201207011 GIDPASWLICOOCL-IVXJCAOYSA-N 479.440 3.672 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1 299876382 FOYJOZGNSXYKDO-PAJFACADSA-N 464.606 3.810 0 1 JHAF CC(C)[C@H]1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc([C@H](C)O)c(C(F)(F)F)n1 473152148 VGEORAURCJKCNM-SJCJKPOMSA-N 483.516 3.519 0 1 JHAF CCOC(=O)Cc1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 586950720 BKWJXTKSLOMSSU-UHFFFAOYSA-N 478.368 3.539 0 1 JHAF O=C1C[C@@H](Cc2nc3cc(I)cnc3[nH]2)c2c(Br)cccc2O1 587004250 SBVJTYXJANSQSP-MRVPVSSYSA-N 484.091 3.960 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(CSc4nnc(S)s4)[nH]c3c2)cc1 587024556 CDNRJYVMRUCTJK-UHFFFAOYSA-N 465.607 3.805 0 1 JHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc6c(cc5[nH]4)OCCCO6)nc3n2)cn1 587129027 AUISHOGZRJPHRN-UHFFFAOYSA-N 480.479 3.768 0 1 JHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)NCc4ccc(C(=O)O)cc4)cc1)[C@@H](C2)C3=O 587447526 BJEWFLOFGOINSP-HFZDXXHNSA-N 493.537 3.535 0 1 JHAF O=C(c1ccn(Cn2cc(Br)cn2)n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657769 ZMNVPFLCXMCYCK-UHFFFAOYSA-N 493.296 3.552 0 1 JHAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587700842 MOOIIJKZBFHRNU-WIUDPPPLSA-N 494.748 3.937 0 1 JHAF Cn1c(=O)c(-c2c(F)cccc2F)cc2cnc(N3CCN(c4ccc(F)cc4)CC3)nc21 653849323 YSXJOHBCTKRNPI-UHFFFAOYSA-N 451.452 3.739 0 1 JHAF COc1ccc2c(c1OC)[C@@](C)(c1c3c(c(OC)c4c1OCO4)CN(C)CC3)N(C)[C@H](C)C2 962636909 NTMGNDMLEVIIIK-WZQKQDCOSA-N 454.567 3.569 0 1 JHAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@]12c1cccc(Br)c1CCN2C 963270317 OSGKLJMAUYGIJU-YKSBVNFPSA-N 487.394 3.964 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(-c2ccc([C@H]3N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)o2)cc1 963529773 XVRPRLMAKSNDLX-YADARESESA-N 484.574 3.679 0 1 JHAF COC(=O)c1ccc(S(=O)(=O)c2ccccc2-c2cn(-c3cccc(OC)c3OC)nn2)cc1 1857563857 KDQLJPCMXVDZKE-UHFFFAOYSA-N 479.514 3.571 0 1 JHAF CCCCc1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1 1857578768 YURPVQUSDMJKCJ-XZOQPEGZSA-N 463.534 3.552 0 1 JHAF COC(=O)[C@@H](C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857616409 OLONXCPERZEYCI-HUUCEWRRSA-N 476.982 3.966 0 1 JHAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccccc2C)cc(OC)c1OC 1911577483 GCSXWQQSFNSSSR-MZADTFQBSA-N 481.593 3.775 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)c3cncnc3)C=C2C)cc1 2356440079 MMZUZUKKQWPADC-IMSXRSKXSA-N 450.583 3.776 0 1 JHAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)cc(CCCO)c1O 2356702623 MUSZBEOJUUSKBE-DWACAAAGSA-N 478.541 3.843 0 1 JHAF CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)O[C@H](C)[C@@H]1OC(=O)C(C)C 2356798636 SSQVYIIIOZZEAD-BJKUESEOSA-N 475.582 3.816 0 1 JHAF COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)c2ccccc2)cc2c1OCO2 2356819233 FAJQATXXQQHVIW-DQEYMECFSA-N 486.568 3.951 0 1 JHAF O=C(CSC1=NN/C(=C2/C=Nc3ccccc32)N1C[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2 104005478 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CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)C[C@@H](O)[C@@H](N)CC(C)C 28770011 PZZHBZZBAUAQAV-OJJQZRKESA-N 461.691 3.663 0 1 JHAF CC(=O)c1ccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1 33820019 NCONCLVEVRMXHN-UHFFFAOYSA-N 486.553 3.661 0 1 JHAF CCOC(=O)C1=C(C)O[C@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O)[C@H]2S1 40447651 KLQUNDOIRWHEPS-CMQZIKIOSA-N 486.586 3.801 0 1 JHAF COC(=O)c1c(S(=O)(=O)NCc2ccccc2)sc2c1CCN(Cc1ccc(OC)cc1)C2 45336073 KMLMKEWJHCQQKX-UHFFFAOYSA-N 486.615 3.580 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3C[C@H]4CC[C@@H]3C4)c2)CC1 58512068 HBESBLSFMMMSSP-YSQWDHOWSA-N 469.576 3.641 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ncccc34)CC2)cc1 64664339 YOCNRNBEVZABNA-UHFFFAOYSA-N 451.577 3.573 0 1 JHAF NCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1 66078904 DTAYTVXFJSGNRQ-UHFFFAOYSA-N 477.468 3.817 0 1 JHAF CC(=O)N1CCN(CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 66259617 ZYLPJPQCCOPICV-UHFFFAOYSA-N 454.615 3.710 0 1 JHAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCc4ccccn4)C3)cs2)c1 82081561 CYEUEAONYVPPAG-QGZVFWFLSA-N 481.574 3.860 0 1 JHAF COCCCNC(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1cc(OC)c(OC)c(OC)c1 82143539 UGKBODQVHLTZSU-UHFFFAOYSA-N 494.592 3.899 0 1 JHAF CCN1[C@H](C(=O)N[C@@H](C)c2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21 95879429 ODECSCNVCNFLFI-DIDAQCDFSA-N 475.564 3.515 0 1 JHAF C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95900354 JUGVVXKOEIJUBH-PGIPIIDYSA-N 464.562 3.687 0 1 JHAF CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1 96286515 ZFBAWZGHTZFLLX-UHFFFAOYSA-N 496.490 3.610 0 1 JHAF COc1cc2nc3c(c(N)c2cc1OC)CC[C@@H](CNCOc1c(OC)cccc1OC)C3 103218944 ZKSFHGKLWAUISW-OAHLLOKOSA-N 453.539 3.582 0 1 JHAF COC[C@H]1Cn2c(-c3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3c2[C@H](c2ccc(Cl)o2)O1 217430879 LRRLJNXFJDBUES-SZNDQCEHSA-N 490.343 3.740 0 1 JHAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(N2CCC(O)CC2)cc1 473164919 FLHVERREEZCQTD-UHFFFAOYSA-N 487.585 3.774 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(F)c(F)c(F)c3[nH]2)cc1 586952006 AEFWHGHFJZDXNE-HNNXBMFYSA-N 484.500 3.833 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586962413 WXLNHKUPFDMZOC-UXPWSPDFSA-N 488.635 3.508 0 1 JHAF COC(=O)c1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1OC 587005978 CQRXJQANYBCFNF-UHFFFAOYSA-N 468.307 3.998 0 1 JHAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)cc1 587039483 FXDPASPPGWSHMT-OAQYLSRUSA-N 488.635 3.880 0 1 JHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587227264 KAKKDWIGQUGQGV-UHFFFAOYSA-N 456.808 3.658 0 1 JHAF Nc1c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cnn1-c1ccc(F)cc1 587655555 MRDYAGCOQWCZES-UHFFFAOYSA-N 461.403 3.937 0 1 JHAF COC(=O)[C@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587767717 JFNYHJUVWUNDKL-MEELVIRWSA-N 471.367 3.890 0 1 JHAF CCCN(CCN1CCN(Cc2c[nH]c3cccc(OC)c23)CC1)[C@@H]1CCc2nc(N)sc2C1 653793266 POJXCVGKHPRAJN-HXUWFJFHSA-N 482.698 3.602 0 1 JHAF CCNC(=O)COc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963182549 OZNCPGJXQXHSRX-VBKZILBWSA-N 486.874 3.571 0 1 JHAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@]23N[C@@H](C)Cc2c(OC)ccc(OC)c23)N1C(=O)OC(C)(C)C 963636136 PTZUBMVHLAHYKX-RYBMHHNASA-N 474.598 3.784 0 1 JHAF COc1cc(N(Cc2cc(Cl)cc3c2OCO3)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772610555 YAADXJUJPZZTSD-IRXDYDNUSA-N 458.898 3.792 0 1 JHAF CN1CCN(c2ccc(NC(=O)c3cc(N(C)Cc4ccc(C(F)(F)F)nc4)ncn3)cc2)CC1 1772622799 YCPLOUPCFSRRRW-UHFFFAOYSA-N 485.514 3.531 0 1 JHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCNC(N)=O)nc12 1857557852 SUNRVMQMGBPUEI-UHFFFAOYSA-N 462.583 3.911 0 1 JHAF Cc1cc(=Nc2nc(Nc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)ncc2F)[nH][nH]1 1857619179 MWOPXKCVPUICDD-UHFFFAOYSA-N 481.556 3.653 0 1 JHAF COc1cc(OC)c2c(=O)cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)oc2c1 1857654806 RNXAJDXEDORTNS-UHFFFAOYSA-N 450.535 3.842 0 1 JHAF O=S(=O)(c1ccc2c(c1)c(=Nc1ccc(F)c(C3CC3)c1)[nH]n2C1CC1)N1CCC(O)CC1 1911577095 BODVZUYJSGXBJA-UHFFFAOYSA-N 470.570 3.699 0 1 JHAF COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC4CCN(C(C)=O)CC4)C=C3C)[nH]c2n1 2356286520 CFKMVUCGFOVQNH-VWPQPMDRSA-N 453.631 3.964 0 1 JHAF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C(=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1[C@H](C)[C@@H]1NC[C@H](C)C[C@@H]1O 2356557340 KOJVZJIMHQWOHG-YICSHFADSA-N 489.697 3.722 0 1 JHAF COC(=O)[C@H](C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356659523 HNUUVRPPAXFVNX-PBIQCUFOSA-N 480.686 3.534 0 1 JHAF CC(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)NC=C[C@]1(CC=C(C)C)C(=O)Nc2ccccc21)C(C)C)C(C)C 2356762759 RVCGZLLNFZYJTG-JPYHZWLXSA-N 496.652 3.506 0 1 JHAF CCCCn1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 72137643 QOKQZUDDJHBJQK-HSZRJFAPSA-N 491.596 3.560 0 3 JHAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 777036 WHUWVLBKUCKRBN-VWNXMTODSA-N 470.610 3.838 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 4208475 RGEBDOXOQXMILF-XKCSPQBFSA-N 455.942 3.568 0 1 JHAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2([S@@](C)=O)O1 27554551 ICWSNAVBDKFNIV-WORJLMDLSA-N 452.588 3.584 0 1 JHAF COc1ccc([C@H]2CCO[P@@](=O)(COCCn3cnc4c(N)ncnc43)O2)cc1Br 28974764 FGLQLUSMCPORFJ-WYIRRWHOSA-N 498.274 3.525 0 1 JHAF Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@@H](c4ccccc4)[C@H]3CN3CCCC3)c2cc1C 29044983 HRYXMTQIDOBCMH-JYFHCDHNSA-N 458.606 3.884 0 1 JHAF CC(C)NC(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 34367995 JARVZISYARUPPQ-QJHFNJIPSA-N 458.628 3.612 0 1 JHAF biogenic COC(=O)c1ccccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 35090735 ISZPHEGQKPKOQW-GFCCVEGCSA-N 452.404 3.668 0 1 JHAF O=C(CN1CCCC1)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 38140980 JSKRBVNGOUHWRN-DGGJZMOXSA-N 494.082 3.908 0 1 JHAF Cc1c(C(=O)Nc2ccccc2)[nH]c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 40896462 YDAONUTYYLJUSK-WOJBJXKFSA-N 454.498 3.901 0 1 JHAF COC(=O)c1ccc2c(=O)n(Nc3nc(C)cc(C)n3)[n+](SCc3cccc(Cl)c3)cc2c1 49031952 YLBVEDBKVYZZNS-UHFFFAOYSA-O 482.973 3.708 0 1 JHAF COc1ccc2oc(C(=O)NCC[C@H](F)CN3CCN(c4ccccc4OC)CC3)cc2c1 71330200 CSQTYZHHBNDDMS-IBGZPJMESA-N 455.530 3.730 0 1 JHAF COc1ccc(CNc2nc(NCCCCCO)nc3cc(OC)c(OC)cc23)cc1OC 82125952 SLEWMBRCTQOIIA-UHFFFAOYSA-N 456.543 3.851 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC 82213315 BVLWPJNHAVWKAP-OWAOAUACSA-N 458.643 3.960 0 1 JHAF C[C@H](CCC(=O)N[C@@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95583289 XIDPLSVCKATVQF-IOJOMAJISA-N 463.659 3.984 0 1 JHAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]1C 95661747 MRJHOTBGYQVXMQ-YDIMBITNSA-N 474.646 3.967 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95891505 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O=S(=O)(NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCC1)CC2)C1CCC1 199680916 QUVGWWIFTVXFQT-CLJLJLNGSA-N 454.636 3.884 0 1 JHAF CC(C)Oc1ccc(Nc2nc(=O)n(CC(C)(C)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1F 200528944 HGRPNRICIGWDCD-UHFFFAOYSA-N 490.963 3.795 0 1 JHAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccnc4scnc34)cc2)CC1 221277805 ILRWXNOEXZLSNU-UHFFFAOYSA-N 474.608 3.505 0 1 JHAF NC(=O)[C@H]1CCN(c2nc(N3[C@H]4CC[C@H]3CC(O)C4)nc3scc(-c4ccccc4Cl)c23)C1 223009861 FDOIAEULPIRXEF-KKUMJFAQSA-N 484.025 3.815 0 1 JHAF CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4=C5O[C@@H]6CO[C@@]7(C)OC[C@@]5(CC[C@@H]43)[C@H]67)C2)O[C@H](C)[C@H]1O 255209105 FGCNBHJIMQXNDU-QYVUMVHSSA-N 488.621 3.845 0 1 JHAF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cc(OC)cc(OC)c4)nn3)ccc2O)c1 299829942 NAEAGLUMQZLQJC-UHFFFAOYSA-N 474.473 3.696 0 1 JHAF Cc1c(CNC(=O)c2ccc(F)cc2)c(C)[n+]2c(c1CNC(=O)c1ccc(F)cc1)CCC2 473096136 YYBHYGQATFXVCA-UHFFFAOYSA-O 450.509 3.675 0 1 JHAF C[C@](O)(c1ccc(-c2ncc(S(=O)(=O)c3ccc(=N)[nH]c3)s2)c(Cl)c1)C(F)(F)F 473136654 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JHAF O=C1c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2C(=O)N1c1cccnc1 653851677 YYRIKAFSDFNFNU-UHFFFAOYSA-N 463.393 3.582 0 1 JHAF O=C(O)C1=C[C@]2(C(OCc3ccccc3F)=CO1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962671673 SELDWKCIXFGMNL-KAYWLYCHSA-N 490.487 3.725 0 1 JHAF NC[C@]1(c2cccnc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018075 NGXPTHXNBRZHGQ-BWKNWUBXSA-N 460.921 3.570 0 1 JHAF COc1ccc(OC)c([C@@]2(CCC3OCCCO3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963235816 VNBCWYUXUDMCGA-YIXXDRMTSA-N 478.545 3.638 0 1 JHAF COC(=O)[C@@H]1SCC[C@@]12c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963928865 PMXMBCKSCWHWON-HTAPYJJXSA-N 473.986 3.703 0 1 JHAF C[C@H](C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1 1857612578 FFPFKZZZBHYHJM-GFCCVEGCSA-N 496.338 3.918 0 1 JHAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(Cc2cccnc2)CC1 1857629601 LDFPYOKZRJVMCS-UHFFFAOYSA-N 475.499 3.557 0 1 JHAF C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](O)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1 2356400451 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JHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Br)ccc2o1 36351844 FRBYHJIOLWOVEH-UHFFFAOYSA-N 485.334 3.679 0 1 JHAF CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1 44460276 LYSCAOWDVVWGQK-UHFFFAOYSA-N 465.531 3.898 0 1 JHAF in-vitro CN1CCN(c2cc3c(Nc4ccc5c(cnn5Cc5ccccc5)c4)ncnc3cn2)CC1 45228758 WWAHWFCQESJGIU-UHFFFAOYSA-N 450.550 3.918 0 1 JHAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129750 NDGTXXXKYXUITL-UHFFFAOYSA-N 489.498 3.980 0 1 JHAF COc1ccc(CCNc2nc(NCCCN3CCCC3=O)nc3cc(OC)c(OC)cc23)cc1 82131406 ZJWBOOYHQUWKIY-UHFFFAOYSA-N 479.581 3.735 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NC)CC1(CCCCC1)O2 82180820 MQKHTXOSUBBDBX-JAXLGGSGSA-N 473.614 3.534 0 1 JHAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](Cc1ccccc1)N2)C1CC1 82205501 CSEPFLCYCNKYMF-QFIPXVFZSA-N 466.541 3.597 0 1 JHAF O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](CC2CCCCC2)N3)c1 82206206 OTVQHQDYCMYOLF-QFIPXVFZSA-N 489.576 3.528 0 1 JHAF CCCCn1c(-c2cc(-c3cccc4[nH]ncc34)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 95590412 XZIADLYCTOCKRV-UHFFFAOYSA-N 467.533 3.995 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2 95604247 BYJFOJVMGKORHN-SSPYTLHUSA-N 497.567 3.651 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1cccnc1 95700007 BCBYIZZMLGEEKG-IPVFLDMMSA-N 495.645 3.649 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2 95893143 BYJFOJVMGKORHN-SFLYRZDNSA-N 497.567 3.651 0 1 JHAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)N(CC)CC 103216115 MEKLNZVLWRNINM-FOCLMDBBSA-N 454.567 3.929 0 1 JHAF Cc1ccc(F)c([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)n1 116186750 OUTALUBDMLULSQ-GOSISDBHSA-N 474.431 3.861 0 1 JHAF CCS(=O)(=O)c1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1 142349217 DRGAQTSVNLTVNI-UHFFFAOYSA-N 486.557 3.936 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56CCCC(=O)[C@]6(C)[C@H]4CC(=O)[C@@]32C)C1 169638173 NEZZSDGIVRKJEM-VEZPDSMNSA-N 470.606 3.928 0 1 JHAF CCOCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696569 HYLCHUWSFDHNEZ-FGZHOGPDSA-N 477.517 3.916 0 1 JHAF C[C@@](O)(c1cccc(C(F)(F)F)c1)c1ncc(-n2ccc(NC(=O)c3cscn3)cc2=O)[nH]1 219792731 GRXACSZEXPOWKP-HXUWFJFHSA-N 475.452 3.544 0 1 JHAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(CC(=O)N4CCC(O)CC4)CC3)cc12 226094878 JSQOGXIYSSITIT-UHFFFAOYSA-N 482.531 3.589 0 1 JHAF COCC(=O)Nc1cccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)c1 253918531 UUDXMIIAUDPHHM-UNMCSNQZSA-N 484.560 3.580 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H]([C@@H]3CCCO3)CC2)C1 261074015 APPVJJKLPJJEBH-KLHJMIIUSA-N 477.531 3.599 0 1 JHAF NS(=O)(=O)c1ccc(CCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1 586930075 OLONPZZCOKCDLK-UHFFFAOYSA-N 464.263 3.657 0 1 JHAF O=S(=O)(NCc1nc2ccc(Br)c(F)c2[nH]1)c1ccc(Br)s1 586942977 SXDAXUOSMBUKGV-UHFFFAOYSA-N 469.155 3.767 0 1 JHAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 587042967 ODHVMFZTDQJCRX-SFHVURJKSA-N 476.562 3.909 0 1 JHAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(N3CCN(C)CC3)ccc2[nH]1 587180584 HGHVRVUWYXWVLI-CYBMUJFWSA-N 464.355 3.754 0 1 JHAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(CC(=O)Nc4ccc(C)cc4)c4ccccc41)[C@@H](C2)C3=O 587436257 OYIYKYZNJCDWSY-CCLHPLFOSA-N 454.482 3.632 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(CC(=O)N[C@@H](C)C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678132 PLDFJVVVCAPNRQ-LFVRLGFBSA-N 462.468 3.915 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](c2nccn2C(F)F)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963079901 SQWDCIFEVCOHCQ-BXWFABGCSA-N 476.480 3.846 0 1 JHAF COC(=O)C[C@]1(CC(F)(F)F)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963137367 DRDRJOWDMCXHLD-QFIPXVFZSA-N 466.456 3.695 0 1 JHAF COc1ccc(NC(=O)CN2CCC(C[C@H]3Cc4cc(OC)c(OC)cc4C3=O)CC2)cc1OC 1772606048 NOFVHHBQEDJECI-IBGZPJMESA-N 482.577 3.817 0 1 JHAF CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCC2)cc1 1857557464 LPYVIUDGOUDFRU-QFIPXVFZSA-N 471.623 3.620 0 1 JHAF COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)nc4)CC3)c2cc1OC 1857567442 GMQHWFXEDIYBFG-UHFFFAOYSA-N 462.428 3.960 0 1 JHAF CCCS(=O)(=O)NC1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 1857579565 OPKXTBBEFVQFRX-UHFFFAOYSA-N 493.029 3.970 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@@H](O)[C@]34CC[C@H]5[C@@H]([C@H](O)C=C6C=CCC(=O)[C@@]65C)[C@@H]3CC[C@H]24)C1 1857619012 HHWHYJNHHONIQC-SSIDXKGSSA-N 468.590 3.621 0 1 JHAF CN(C)CCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cccnc2c1O 1857655393 LAZSBIFVGZNGPN-NRFANRHFSA-N 472.633 3.824 0 1 JHAF COc1c2c(cc3oc4c(c(=O)c13)[C@H](c1ccc(NO)cc1)CC[C@@H]4O)O[C@@H](C(C)(C)O)C2 2356309748 KGDTUYMKJWQTLY-URLQWDBASA-N 453.491 3.636 0 1 JHAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(COC2CCCCC2)C(C(=O)O)=C3C1 2356372589 INRBATQWVDNIJF-ISAVSCMOSA-N 457.615 3.648 0 1 JHAF O=C(CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12)NC1CCCCC1 205715144 OXOCFPLACOUOPO-MHZLTWQESA-N 485.632 3.958 0 3 JHAF COc1cc([C@@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 1878621 VQKIVBMPTDHSLX-FCHUYYIVSA-N 490.468 3.911 0 1 JHAF Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4F)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 9598144 QUWISDSGSMNHPR-GRSOWLQASA-N 458.489 3.650 0 1 JHAF COc1ccc(NC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1 13494000 GJFVCSIWUJNFMJ-UHFFFAOYSA-N 450.484 3.646 0 1 JHAF Cc1ccc(C(=O)NC2CCCC2)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1 28636017 VCPPHNZUQNGKME-FQEVSTJZSA-N 480.661 3.852 0 1 JHAF O=C(O)c1cn(OCc2ccccc2)c2ccc3c(sc(=O)n3Cc3ccccc3)c2c1=O 39215010 RJBOIEAHZFPQQQ-UHFFFAOYSA-N 458.495 3.753 0 1 JHAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1 84670193 WYPGVVZBOCXSCK-NRFANRHFSA-N 453.926 3.824 0 1 JHAF CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NCC1CCCCC1)c2=O 95586372 POZRHKCUTNDGCT-SFHVURJKSA-N 485.032 3.712 0 1 JHAF CCOC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95678611 SVRUDDLQEWNAQN-XLNZFTOWSA-N 454.567 3.800 0 1 JHAF COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@@H](C)CO2 95692815 MQWQDAVBIBJDRV-YTZAWJCFSA-N 484.597 3.775 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(-c3ccccc3)cc2C1=O 95730594 LKWROLXNVKNHNW-WYEJZRMESA-N 491.563 3.880 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F 95731100 LKWROLXNVKNHNW-XHNVNVPESA-N 491.563 3.880 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3cccc(F)c3)O[C@@H]1CO2 95893138 BYJFOJVMGKORHN-JCTONOIOSA-N 497.567 3.651 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ncccn2)n2c1COCC2)c1ccccc1 146094226 SRAQCBDQGXMDFU-NHCUHLMSSA-N 459.550 3.667 0 1 JHAF Cc1cc2nc(O)c3cnn(C4CCC4)c3c2cc1C(=O)N1CCN(CC2CCOCC2)CC1 261094120 FATRLAXAOTUEJJ-UHFFFAOYSA-N 463.582 3.508 0 1 JHAF CN(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1 473115496 SZBRLUOEGXOUIA-UHFFFAOYSA-N 455.502 3.672 0 1 JHAF Cc1cc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)/C=C\CN(C)C)C2)ccn1 584905310 SKLAQDNYYXAFGK-OJTSNAHWSA-N 474.609 3.972 0 1 JHAF in-vitro COc1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2cn1 587173408 URGAKQLRVBSOSQ-AWEZNQCLSA-N 462.529 3.740 0 1 JHAF CCN1C(=O)c2cc(OC)cc(OC)c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587336657 AHNPQRUBQYVOEY-WXVAWEFUSA-N 491.471 3.805 0 1 JHAF COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1 587411840 KSXDEHDGSYAFFJ-JYFHCDHNSA-N 461.470 3.864 0 1 JHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NCc4ccc(F)cc4)cc1)[C@@H](C2)C3=O 587428839 QQPACXFCYHUSOS-OFVILXPXSA-N 467.518 3.976 0 1 JHAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760220 JUAYOGAWVOSUGP-VGOTVNKLSA-N 473.342 3.839 0 1 JHAF O=C(Nc1cnc(-n2nccn2)c(C(F)(F)F)c1)Nc1cnc2cc(Cl)nn2c1[C@H]1CCCO1 653878763 JPJNJCRHXRRUBG-CYBMUJFWSA-N 493.837 3.873 0 1 JHAF COc1ccc([C@H]2Oc3c(ccc(OC)c3OC)[C@]3(NCCc4ccc(O)cc43)C2=O)c(OC)c1 963331480 ZFOZZERSIWRZCP-YIXXDRMTSA-N 477.513 3.519 0 1 JHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CC(C)C)c1c[nH]c(C(=O)NCCCn2ccnc2)c1 963609215 MVXOXHWQIMRGSC-WINIVTDRSA-N 479.625 3.872 0 1 JHAF CS(=O)(=O)N(C(=O)c1cc(NN2CCOCC2)c(Cl)cc1Cl)c1cc(F)c(F)c(F)c1 1772570677 BLDKLQWNOHNECW-UHFFFAOYSA-N 498.310 3.676 0 1 JHAF NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1 1772606487 KDZPSBDCJHROOD-UHFFFAOYSA-N 480.571 3.810 0 1 JHAF COc1ncc(-c2cc3c(C)[nH]c(=N)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F 1857757616 VAWUMMRNRUYZAS-UHFFFAOYSA-N 463.491 3.562 0 1 JHAF CSCC[C@H](c1nnnn1-c1c(C)cccc1C)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72121364 NLZDINBPLNIPKV-JOCHJYFZSA-N 491.665 3.502 0 3 JHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC(C)(C)O2 776153 MDPVIBSJHVVZTA-OFNKIYASSA-N 454.567 3.847 0 1 JHAF COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)c1 790868 ZPXVNUGHRLQNTQ-DHIUTWEWSA-N 484.593 3.836 0 1 JHAF CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1Cc1ccccc1-c1ccccc1 1544109 JFGNLCXHUWJQET-UHFFFAOYSA-N 470.525 3.979 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC 4207150 FHSAMTLIGWVLRK-RQIDZSJNSA-N 488.968 3.877 0 1 JHAF O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CCC2CCCCC2)CC1 13725860 OOCGWSZDANISNS-UHFFFAOYSA-N 465.598 3.678 0 1 JHAF CCCCc1ccc(C(=O)N2CCN(C)CC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 28256046 PVPLXKNKBAHKBN-UHFFFAOYSA-N 487.600 3.992 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cccs4)C[C@H]2C(=O)N3)c(OC)c1 33638904 XDOXTYJBSHBIQW-IERDGZPVSA-N 491.569 3.788 0 1 JHAF biogenic COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC 34014586 FJHDZOUCRDBUGM-LEWJYISDSA-N 477.565 3.999 0 1 JHAF Cn1ncnc1COc1nn2c(-c3c(F)cc(F)cc3F)nncc2c1-c1ccccc1F 36088318 IGTNDWINIZAURX-UHFFFAOYSA-N 455.375 3.722 0 1 JHAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1 43527321 BYVVROHPBUNUAT-ONBPZOJHSA-N 475.637 3.543 0 1 JHAF biogenic O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccs1 45374825 FWYXLDROMMGZKZ-UHFFFAOYSA-N 462.539 3.765 0 1 JHAF CO[C@H]1CC/C=C(\C)C(=O)Nc2cc(O)cc(c2)C[C@@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1O 56874152 JUHXUUXMSBXUJZ-GIMSAANSSA-N 475.626 3.974 0 1 JHAF in-vitro COc1c(N2CC[C@@H]([C@H](N)c3nccs3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71316786 ZXMIJCNCEABPNG-BMIGLBTASA-N 487.582 3.782 0 1 JHAF COc1cc2nc(N3CC[C@H](NC(=O)c4ccncc4)C3)nc(NCc3ccccc3)c2cc1OC 82119273 ATXOWYCYFKZFEF-FQEVSTJZSA-N 484.560 3.663 0 1 JHAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(OC)cc3)cs2)CC1 82193527 LDMYSQRSMZXMCM-FQEVSTJZSA-N 458.584 3.525 0 1 JHAF COc1ccc([C@@H]2N[C@@H](NCc3ccccc3)S[C@H]2c2ccc(S(N)(=O)=O)cc2)cc1F 84708404 CHPZLYNWDORWQT-RJGXRXQPSA-N 473.595 3.674 0 1 JHAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccncc5)CCCCN4[C@H]3CO)cc2)c1 95873735 DWUAPQSICDSQRL-IUAQSZDVSA-N 471.601 3.751 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1 95892131 YGUFTQFNTCYJBX-IEIRFRATSA-N 499.995 3.889 0 1 JHAF CCC[C@@H](Cn1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21)C(=O)O 96270249 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473145363 QVTFMRCALHRROQ-QFIPXVFZSA-N 486.568 3.868 0 1 JHAF 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 504581056 MFEBZGVGGHPYMT-WIJXCSNCSA-N 460.014 3.908 0 1 JHAF biogenic CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(OCCN(C)C)cc2[nH]1 586935653 FSZWYCUBAKBNCT-FQEVSTJZSA-N 450.992 3.832 0 1 JHAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cnc4ccccc4c3[nH]2)c1 586943652 CLSQUALKNLKCDK-UHFFFAOYSA-N 483.981 3.722 0 1 JHAF Oc1nc(NCc2ccccc2)c2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc-2[nH]1 587119292 VPNZCSRZBBIZOF-UHFFFAOYSA-N 456.388 3.541 0 1 JHAF Nc1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2cc1N 587173505 XSEROXDMASAMNZ-CYBMUJFWSA-N 461.545 3.501 0 1 JHAF CCc1ccc2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2CC(=O)O 587341728 XIBCFHZYFHMIJO-ZEQKJWHPSA-N 461.445 3.779 0 1 JHAF Cc1c(I)cnn1C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569875 NBYIDLOEIUYGDN-XLIONFOSSA-N 476.270 3.922 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587767059 HYWPHEAETZBCGD-GZOOOWMASA-N 477.330 3.813 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587870049 UBNRGXJQDUSMJP-ZXPDZVFASA-N 473.459 3.595 0 1 JHAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3cccc4[nH]ccc34)nc21 653797718 CAVHGQYGBKRUIZ-UHFFFAOYSA-N 467.457 3.664 0 1 JHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCN=c1c2c([nH]c3ccccc13)CCCC2 1857558803 JKAMSUWXIOJFTB-QHCPKHFHSA-N 455.606 3.895 0 1 JHAF Cc1c(C(=O)NCCCN2CCOCC2)sc2[nH]cnc(=Nc3ccc(F)cc3OC(C)C)c12 1857611517 NRSHTPLPFHUPCP-UHFFFAOYSA-N 487.601 3.544 0 1 JHAF COc1cc(CS(=O)(=O)c2nc3ccccc3[nH]2)ccc1OCc1nccc(OC)c1OC 1857759337 OKCFZYSCLWZBQZ-UHFFFAOYSA-N 469.519 3.537 0 1 JHAF COC(=O)C[C@@H]1C(=O)[C@H](C)CC[C@]2(C)OC(=O)C(OC)=C(C(C)C)[C@H]2CC=C(C)[C@H]1OC(C)=O 2356322722 AGENWZPQZJGIGC-RWJYNRCVSA-N 478.582 3.921 0 1 JHAF CCCC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@@H]3C(=O)O[C@@H](O)[C@]321 2356798771 SVWKGQNCEWYLMG-PUEGWMSDSA-N 450.572 3.612 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1 772178 QYFZFQWCJSXFGH-WPYKKVEZSA-N 455.942 3.568 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2=O)c1 4207762 DWSZNUZOLLBDIG-ISKFKSNPSA-N 469.969 3.959 0 1 JHAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@H]3CC=CC[C@H]23)cc1OC 26147606 CZFXKMHZLIYHEV-NDXORKPFSA-N 472.545 3.897 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4csc5ccccc45)CC3)[C@H]1CO2 26657477 SNKCREOVGWDJDI-YKSBVNFPSA-N 479.602 3.848 0 1 JHAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)CCC(=O)O)cc1 27872129 ZXFCOVHRKIMKGM-QHCPKHFHSA-N 452.507 3.997 0 1 JHAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C2)[C@H](C)CC[C@H](C(C)(C)O)[C@@]1(C)CCC(=O)O 35457284 HQAWFRBIUSNFLA-KJSYNHLVSA-N 460.567 3.812 0 1 JHAF biogenic Cc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c2)cc1 40953634 JLCBKZPEUMOYQE-KRWDZBQOSA-N 450.866 3.725 0 1 JHAF CCN(CC)C(=O)CN(c1cc(N(C)CC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1 40973860 LUNZEQYEAOZSDT-UHFFFAOYSA-N 498.045 3.877 0 1 JHAF COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)N2CCCC2)CC1 45300381 XDUYXLMLLVPKOR-IZZNHLLZSA-N 491.680 3.506 0 1 JHAF CN1CCc2nc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2C1 49808205 LECMPGQCFPFHIP-HXUWFJFHSA-N 489.663 3.606 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cccc5O4)ccc3O[C@@H]2CO)ccc1O 71316097 ULLXWHUHJMBELZ-ZWSUVBHBSA-N 450.443 3.686 0 1 JHAF CC1(C)C[C@@]2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C(=O)O1 73140759 SJPYDPLSWLTOHX-RUZDIDTESA-N 484.622 3.804 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN(C)C)cs1 82069272 HEUIGKYFVJKUQS-FQEVSTJZSA-N 467.591 3.655 0 1 JHAF C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN(C)C 82070887 BHLVOZOAPCVCPG-SNVBAGLBSA-N 467.366 3.602 0 1 JHAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc([C@H]3CC=CC[C@H]3NC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C 95576740 BACNANPWQSGDKW-UYUXZHGPSA-N 499.579 3.682 0 1 JHAF COc1ccccc1CN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C 95687334 ZUNFVDQFBBFBKV-MVYHEMRASA-N 483.609 3.660 0 1 JHAF COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@H](C)CO3)c1 95691355 XDWPDFGHDYXRAH-HOOSLVGPSA-N 484.597 3.775 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95700574 ZBPWLLNBJKTXNY-WYEJZRMESA-N 478.568 3.635 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)CC1CC1 95716648 AKQMXNIKXXYMCG-JLWLKBHWSA-N 484.662 3.967 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95730188 OMYMLLFRSOYQNA-KFLONMPWSA-N 476.614 3.759 0 1 JHAF CCCNC(=O)N1CC2(C1)CN(Cc1cccc(F)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95796221 ASNXJGVJPNQHCI-JOCHJYFZSA-N 466.557 3.538 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCCC1)O2 95860296 VJBUGJFZXIHAGL-ZYLNGJIFSA-N 488.673 3.949 0 1 JHAF COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(C)c(-c2cnn3ccccc23)n1 96937804 QWVDOEJGSQMFKO-VQHVLOKHSA-N 457.538 3.908 0 1 JHAF COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)cc1F 113203219 CZWPVGCFIFKHLF-UHFFFAOYSA-N 460.509 3.622 0 1 JHAF Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)cs3)cccc2n(C)c1=O 117156951 SEZSWZYJAHZVBQ-UHFFFAOYSA-N 492.454 3.700 0 1 JHAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)c2oncc2C[C@]23C[C@@H]4C[C@@H](O[C@@]4(C)C2)[C@H]13 169291234 HULSPKHVVAIYNW-HSZVDOQQSA-N 468.506 3.591 0 1 JHAF OC1CCN(c2nc(-c3n[nH]c4cnc(-c5cccnc5)cc34)ccc2Br)CC1 205262617 DFLOMAREWUSYDW-UHFFFAOYSA-N 451.328 3.806 0 1 JHAF CCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)[C@H](CC(=O)O)c1ccc(Cl)cc1 207212951 VPZRMUQNNRCKGM-JOCHJYFZSA-N 499.995 3.626 0 1 JHAF CCCCS(=O)(=O)N[C@@H](c1nc2c(I)cnc(Cl)c2[nH]1)C(C)C 586932127 AXUTYTSIBIQJIU-SNVBAGLBSA-N 470.764 3.633 0 1 JHAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3ccccc3cc2[nH]1 586934445 BRQMZKAXLCSAIT-SFHVURJKSA-N 477.995 3.824 0 1 JHAF Cc1cc(Br)cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586942732 POSVWUGJMSBRSI-UHFFFAOYSA-N 465.192 3.936 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCNC(=O)OCc3ccccc3)[nH]c2c1 587228723 XFVNXKCPIYQKKD-UHFFFAOYSA-N 480.546 3.841 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c([C@@H](N)CCCNC(=O)OCc3ccccc3)nc2c1 587258790 DDXRUGXKHOIDRN-INIZCTEOSA-N 475.343 3.818 0 1 JHAF COc1cc2c3c(c1)O[C@](C(=O)c1ccc4c(c1)OCO4)(c1ccc4c(c1)OCO4)[C@@H](C2)C3=O 587452249 KFQBKJIXEQADJO-MRDQGFSESA-N 458.422 3.678 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21 587475765 AFQIGDMVJLCBRX-AOYPEHQESA-N 478.453 3.731 0 1 JHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCN1CCOCC1 587597416 VCHBMXOUYSLSGV-RPLLCQBOSA-N 477.513 3.815 0 1 JHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587617193 JBFLYHPUPCJQMY-HHJKRLRDSA-N 479.510 3.855 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(O)nc(=O)n(-c3ccc(Cl)cc3)c2N)N1 587692155 ABANIIFYZWERJK-XLFHBGCDSA-N 479.737 3.699 0 1 JHAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1 653730540 QBXAIVGOAROPJH-YLJYHZDGSA-N 489.571 3.984 0 1 JHAF Cc1ccc(S(=O)(=O)Oc2ccc3cc(-c4noc([C@@H]5CCCN5C(=N)N)n4)ccc3c2)cc1 653873339 FLEQEYQAXBGOQW-NRFANRHFSA-N 477.546 3.996 0 1 JHAF CC(=O)c1ccc2c(c1)[C@]1(C[C@H]3NCCc4cccc1c43)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622228 AOEIOTWMCSVZFG-UMTXDNHDSA-N 462.546 3.970 0 1 JHAF COc1ccc2c(c1OC)[C@@](c1ccc(C)cc1)(c1ccc(CC(=O)O)n1C)NCC21CCOCC1 963184316 DDDHHOUJSLZJSQ-GDLZYMKVSA-N 490.600 3.921 0 1 JHAF CCCC[C@@]1(Cc2ccc(OC(C)C)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963213091 GFFUARXMUTXSHG-AOJNWGRGSA-N 450.583 3.583 0 1 JHAF CN1CCc2cn(C)nc2[C@]1(CSc1nnc(-c2ccncc2)n1C)c1ccc(Cl)cc1 963956854 ZYZPNCLHTLCACD-QHCPKHFHSA-N 466.014 3.788 0 1 JHAF Oc1nc(C2CCN(c3ncccn3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772639579 OJSNDXQQLPUZHJ-QGZVFWFLSA-N 488.621 3.797 0 1 JHAF C[C@@H](CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 2356660682 PZIRUHCJZBGLDY-XESUUQDPSA-N 462.627 3.862 0 1 JHAF CC(C)=CC[C@]12C[C@@H]3C(=O)N4[C@@H]5Nc6ccccc6[C@@]5(C)C[C@@H]4C(=O)N3[C@@H]1N(C)c1ccccc12 2356714952 ATLREEVABDWJKO-GQKUHONSSA-N 468.601 3.982 0 1 JHAF COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N(C)C)cc1OC 770186 JKNAJHNLJMIZAW-PZJWPPBQSA-N 476.371 3.712 0 1 JHAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCO 4212885 GTGQAPIEKMXNON-RTBURBONSA-N 457.365 3.589 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)nc2n(CCC)c1=O 13679038 FRVBLOCRPDPORZ-UHFFFAOYSA-N 475.549 3.699 0 1 JHAF CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCc1ccccc1 13759535 SFXFJMNNVMLAHN-ZEQRLZLVSA-N 495.620 3.540 0 1 JHAF Clc1ccc(Cc2nc(N3CCNCC3)nc(N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 28006465 IBJNQWQCIJGGKJ-UHFFFAOYSA-N 484.435 3.505 0 1 JHAF O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1 29123623 LDRLIZFDLBKXLF-UHFFFAOYSA-N 499.590 3.743 0 1 JHAF N[C@@H](CC(=O)NC1(c2nc3c(Cl)cccc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F 40395435 MCUQQWQJTSQJPK-OAHLLOKOSA-N 496.029 3.569 0 1 JHAF O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1 40411545 JFVOIMDJWFZWKP-UHFFFAOYSA-N 451.489 3.682 0 1 JHAF O=P(O)(O)C(O)(CCCn1c2c(c3ccccc31)CCSc1ccccc1-2)P(=O)(O)O 40421710 ONGRFPJKEQVBTM-UHFFFAOYSA-N 483.419 3.738 0 1 JHAF CNC(=O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1 64548555 TUTLIAQQHVREMJ-UHFFFAOYSA-N 467.435 3.740 0 1 JHAF CCCCOCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82075220 CTVNTQJGLCLYOC-OAQYLSRUSA-N 493.560 3.734 0 1 JHAF Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5nc(C)oc5C)[nH]c34)CC2)no1 95561793 CTCCPCJJBBXFHA-UHFFFAOYSA-N 472.347 3.611 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2 95703574 KNEFQEIUBZRATN-GOHWNWGWSA-N 490.604 3.504 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95709363 QZFJDHDBBHYKPX-PMAPCBKXSA-N 464.603 3.603 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)CC1CC1 95716352 NLOZQMPIFLOJIN-GGUMNFRJSA-N 476.614 3.603 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC1CC1)O2 95735160 DUJQZBWFZFXOJW-JXQFQVJHSA-N 465.594 3.536 0 1 JHAF COc1ccc(Oc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1 96923540 YYUVVXFBDREZPQ-HSZRJFAPSA-N 466.515 3.943 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@H]2CN(c3nccnc3C3CN(c4ccc5ccccc5n4)C3)C[C@H]2C1 139359564 JXRJMQILVQDVKJ-PMACEKPBSA-N 472.593 3.932 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCOC[C@H]3C)c(F)c2)n1 142072626 RPNJRAMKFDXSBB-GQIGUUNPSA-N 471.533 3.631 0 1 JHAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1OC(=O)c1ccc(I)cc1 169350242 WETAZYPAWSGUOO-AXIIEQSXSA-N 496.341 3.876 0 1 JHAF Cc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CC[C@]2(CCOC2)C1 169701427 OYTBGHACGUTJEN-MHZLTWQESA-N 474.561 3.561 0 1 JHAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3cccc4[nH]ncc34)cc2)C1 223462118 PFUABCQWXXOJGR-QGZVFWFLSA-N 453.546 3.610 0 1 JHAF CCCc1nn(C)c2c(=O)nc(-c3cc([C@@H](OC)c4ccc(C(=O)NO)cc4)ccc3OCC)[nH]c12 224518697 USGFHVSYPWSGEG-QHCPKHFHSA-N 491.548 3.530 0 1 JHAF CC(C)c1ccc(-c2nc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)co2)cc1 299835731 LJOJKDPJECUQMO-QHCPKHFHSA-N 460.467 3.864 0 1 JHAF COC(=O)C1=C(C)N=C2C[C@H](c3ccc(OC)cc3)[C@@H](C(=O)OC)C(O)=C2[C@H]1c1ccccn1 299846738 MLKDIKHDPCFZKG-YHYVQYDKSA-N 462.502 3.864 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299886260 WWUXZBCQENKQJA-PBXDDXTRSA-N 452.551 3.996 0 1 JHAF COc1cc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2cc1C 586933742 VEZIAOKXTXPMBJ-UHFFFAOYSA-N 478.530 3.624 0 1 JHAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586946441 XXCFRPBNNFLGKQ-UHFFFAOYSA-N 468.251 3.842 0 1 JHAF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3SCC2(CO)CO)[C@H]1c1ccc(F)cc1 587374676 PKRGEMVUYXIJIQ-DHLKQENFSA-N 452.503 3.862 0 1 JHAF COc1cc2c(cc1OC)[C@]1(CCOc3cccnc31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963727491 DIUUMHSRRVTJTH-NDEPHWFRSA-N 483.524 3.874 0 1 JHAF Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc6c(c5)OCO6)CC4)cc3)c12 1772574132 INFKEXSACBWFSL-UHFFFAOYSA-N 455.474 3.898 0 1 JHAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1ccccn1 1772639913 CVYUYFJPFQVDGK-DEOSSOPVSA-N 452.461 3.532 0 1 JHAF COc1cc(CN(C)[C@@H](C)c2ccc3c(c2)CCO3)cc(OCCCN2C(=O)CCC2=O)c1 1772655453 BMIQXJKXUDFFAI-SFHVURJKSA-N 452.551 3.741 0 1 JHAF O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCC[C@@H](O)CC2)c1 1857547267 DIVYXVTWCPGMOP-OAHLLOKOSA-N 458.914 3.796 0 1 JHAF CN(C)CCCn1ncc2c(Oc3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)ncnc21 1857569996 PYDAPFIEFHGGBX-UHFFFAOYSA-N 478.557 3.922 0 1 JHAF O=C(CCN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)Nc1nc(-c2ccccc2)cs1 1857617473 KBTWYSYYXYZBBF-UHFFFAOYSA-N 491.038 3.799 0 1 JHAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCO[C@@H]2CN(Cc3cccnc3)C[C@H](N3CCCC3)[C@H]21 1857639335 NMHBJNRIZGIDFC-JBRSBNLGSA-N 489.447 3.507 0 1 JHAF COC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2[C@@H]1CC(=O)c1cccc(OC)c1 1857654011 GRSAAXITVPENNX-AWEZNQCLSA-N 462.296 3.559 0 1 JHAF CC(=O)[C@@H]1C(=O)Nc2c(cnn2Cc2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 1911578980 CRIMQZLYYIGWKU-XMSQKQJNSA-N 455.301 3.634 0 1 JHAF O=C(NCc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1)[C@@H]1CCCN1Cc1ccccc1 1911583233 MEZKEQMOMKMKDO-VWLOTQADSA-N 468.561 3.727 0 1 JHAF Cc1nc(-c2ccccc2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)c2ccccc2C(=O)O)n1 2356305127 NVSXKFGVBVTHQE-SXWKCWPCSA-N 456.546 3.758 0 1 JHAF CC(C)[C@H](C)[C@H](O)[C@@H]1CC[C@H]([C@]2(C)CCC(=O)[C@]3(C)CC[C@H](O)C[C@@]34C=C[C@@](O)(O4)C2=O)[C@H]1C 2356325830 QSKJBXZZOXFMNA-ULQGBPSZSA-N 476.654 3.805 0 1 JHAF CC[C@H](CC[C@H](O)C[C@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O)CNC(=N)NC 2356768154 MHSNCGDXKBLXNC-NWSQWKLXSA-N 477.646 3.879 0 1 JHAF COc1ccc2c(=O)c(Oc3ccc(C(=O)N4CCN(C5=CC=C[CH]N5)CC4)cc3)coc2c1 2356855593 SXUQMZFXEZZZRI-UHFFFAOYSA-N 458.494 3.514 0 1 JHAF CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NCc3ccccc3)n(C)n2)cc1 8635363 KVLUZHHTXPAFKB-CAOCKLPOSA-N 472.637 3.830 0 1 JHAF biogenic Cc1ccc([C@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1 9598201 JORBEUKNXOFKLT-IDIXZGLXSA-N 458.489 3.650 0 1 JHAF CN1CCC[C@H]1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964496 RYNPLYXLRUHYEL-SFHVURJKSA-N 457.596 3.961 0 1 JHAF CC1(C)OC[C@@]2(C)[C@H](CC[C@@]3(C)[C@@H]2C[C@H](O)[C@@]2(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]32)O1 26579876 DIIHXVXQXHPHFA-ZHFDECHLSA-N 497.588 3.841 0 1 JHAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2C(=O)C(C)(C)c3ccccc32)CC1 27978925 RUJCWYWWBNPBOR-UHFFFAOYSA-N 477.605 3.762 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@H]1C=C[C@H]31 28770553 MJYGWZVRAODBCA-ZUYVPRDGSA-N 485.550 3.827 0 1 JHAF Nc1nc(NCCc2ccccc2)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1 29127810 UAILMHCJUQOMGV-UHFFFAOYSA-N 454.538 3.555 0 1 JHAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C[C@H](O)c3ccccc3)CC(=O)N21 35883189 UQOQJTHQERXYQB-FMGHJNRGSA-N 481.552 3.595 0 1 JHAF biogenic COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(NC(=O)CN(C)C)cc1)c1ccccc1 40872564 CMSQYYMTWHIKRA-IZHYLOQSSA-N 470.529 3.906 0 1 JHAF COC(=O)[C@H]1C[C@H]2c3c(cnc4c(-c5ccc(Cl)c(O)c5)c(-c5ccncc5)nn34)C[C@@H]1N2C 43207426 ORPGEMOJGKEZOC-WDSOQIARSA-N 475.936 3.908 0 1 JHAF CCCN1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1 45384774 DIIRZJJQHDDARZ-DEOSSOPVSA-N 494.636 3.523 0 1 JHAF C[C@H](CCC(=O)N1CCNCC1)[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 66101328 VCLJBBKXNZUFGM-QUKDRKDGSA-N 460.703 3.825 0 1 JHAF O=C(NCCc1ccccc1)[C@H](CCO)N1CCN(C(c2ccccc2)c2ccccc2)CC1 66102083 AXOJMDRHYMFAEQ-MHZLTWQESA-N 457.618 3.504 0 1 JHAF COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1 72175023 YJNORDWQAVLCQD-PKTZIBPZSA-N 472.029 3.502 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)N3CCCNCC3)C(C)C)co2)cc1 82070113 GQQIMRYIDAZISZ-HSZRJFAPSA-N 470.614 3.877 0 1 JHAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82119610 JTLSBBUENLLBPQ-FQEVSTJZSA-N 463.582 3.560 0 1 JHAF CCCC[C@@H](CC)CNc1nc(N2CCN(CC(=O)OCC)CC2)nc2cc(OC)c(OC)cc12 82127425 UPCSJHQREQTCKX-LJQANCHMSA-N 487.645 3.960 0 1 JHAF Cc1ncsc1CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@H](c1ccccc1)CN2 82208603 PTHWBEKPPARISA-FQEVSTJZSA-N 477.565 3.784 0 1 JHAF O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccnn2CCO)c(F)c1 95581065 ADQUCPVWSTWZAY-UHFFFAOYSA-N 478.502 3.870 0 1 JHAF COc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@@H](c2ccccc2)C1 95583730 QYDCGRJZKQACGG-OAQYLSRUSA-N 475.526 3.805 0 1 JHAF COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(S(=O)(=O)N(C)C)cc1OC 103271916 WVAVWECPYOIWOD-UHFFFAOYSA-N 468.988 3.793 0 1 JHAF COC(=O)c1ccc(OC[C@@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1 103287710 PSVGYAPNHYJKCV-SFHVURJKSA-N 453.457 3.775 0 1 JHAF CCOC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 169355860 VEZYTAYSYJXCCV-GBXYDCMPSA-N 498.535 3.632 0 1 JHAF 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 195502704 NGGMYCMLYOUNGM-VMPBZMAESA-N 458.551 3.915 0 1 JHAF O=c1nc(OC[C@H]2COc3ccccc3O2)cc2n1CCc1cc(OCCN3CCCCC3)ccc1-2 209717356 QUAZKDWAQBUPBO-JOCHJYFZSA-N 489.572 3.550 0 1 JHAF CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2Cl)CC1 253666398 JSDMNVWPECZJKQ-CWSKOGRWSA-N 461.994 3.846 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4c(F)cc(C(F)(F)F)cc24)C3=O)cn1 299868502 ROILOPRQCLXNJN-UHFFFAOYSA-N 473.430 3.648 0 1 JHAF COc1cc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587144106 PMIITAHSYQWALV-UHFFFAOYSA-N 469.494 3.993 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587396484 SSTUDUZEXUWIQU-UQBPGWFLSA-N 452.507 3.503 0 1 JHAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584078 VWDDEWXZJYFDQD-CTIGNXTNSA-N 469.490 3.665 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccc(S(N)(=O)=O)cc2)N1 587840623 LOMLQIUJYOWJMS-MPBGBICISA-N 464.360 3.650 0 1 JHAF CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)[C@@]2(c3ccsc3CCN2Cc2cccn2C)[C@](C)(O)C12CC2 962371951 IIDXSPREUQWUMY-RAKSCHNQSA-N 466.647 3.501 0 1 JHAF Cc1ccc([C@]2(c3c[nH]c(C(=O)NCc4cccnc4)c3)NCCc3c(C(=O)O)cccc32)cc1 963135022 VSIGBXJOJMUYAS-MUUNZHRXSA-N 466.541 3.784 0 1 JHAF COc1ccccc1[C@@]1(CCC(=O)O)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963149416 UUIKMRCWGNHOCZ-NYHFZMIOSA-N 462.524 3.507 0 1 JHAF COc1ccc(C2=C[C@]3(N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c3ccccc3O2)c(OC)c1 963488983 HFUHJZDKGDRHBM-IDISGSTGSA-N 459.498 3.994 0 1 JHAF Cc1nc([C@H]2C[C@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2[C@@H](O)c2ccccc2)n1 1772645103 KNXBJKYUCFBCHA-GLDPYIMESA-N 451.534 3.914 0 1 JHAF C[C@@H]1c2c[nH]nc2CN1C1=Nc2c(C(N)=O)cccc2[C@H](NCc2c(F)cccc2C(F)(F)F)N1 1857757249 XQNAZXGWQSZGGO-WSVYEEACSA-N 487.461 3.622 0 1 JHAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356304434 IFNLMABVMWZGNC-SZHSTHCZSA-N 469.651 3.857 0 1 JHAF Cn1ccnc1CN1C[C@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2 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484.600 3.837 0 1 JHAF biogenic CCN1C(=O)N(Cc2ccccc2F)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)C1=O 28704466 MTRPUUNNZYWHTB-UHFFFAOYSA-N 461.541 3.830 0 1 JHAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(N)=O)[C@H](c2nccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 28822189 YHODKUVGGVXRND-MDOVXXIYSA-N 469.485 3.720 0 1 JHAF CC1=C[C@@H]2[C@H]([C@H](O)C[C@@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)CO)[C@]2(C)Cc3cnn(-c4ccccc4)c3C=C12 40640716 FKAINCOIINXAOK-KQLUZWCNSA-N 488.628 3.730 0 1 JHAF CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)CO[C@H]12 45315862 NZVRNYCRFKJLMJ-XDZVQPMWSA-N 488.492 3.828 0 1 JHAF CC(=O)N1CCN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccccc2F)CC1 82152170 BKZCRUNXERSXTD-UHFFFAOYSA-N 467.932 3.853 0 1 JHAF O=C1c2ccc(C(F)(F)F)cc2C(=O)N1C[C@H](CO)N1CCC(c2noc3cc(F)ccc23)CC1 87722240 YPIYNYPMMRCRCR-MRXNPFEDSA-N 491.441 3.822 0 1 JHAF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95871477 FESQIDXMVSZQCI-ZEVJAHDQSA-N 475.520 3.704 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5cccnc5)C[C@H]34)cc2)cc1 95875682 BRTODLBRZJDUON-NLDZOOGBSA-N 484.644 3.875 0 1 JHAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888956 MIAQVFQIHJOEMH-XKCSPQBFSA-N 480.565 3.546 0 1 JHAF O=C(Nc1cc(-c2cccc(Cl)n2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 96167396 WOENFQWOKAQAOG-UHFFFAOYSA-N 476.928 3.649 0 1 JHAF O=C(Nc1cccc(C(=O)c2ccc(Cl)cc2)c1)C1=C(O)c2ccccc2S(=O)(=O)N1 101331136 BALBNZIEZPXHTF-UHFFFAOYSA-N 454.891 3.728 0 1 JHAF CCOC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 169323853 NOOGKFIOXBDULC-DNKBLXEYSA-N 462.495 3.610 0 1 JHAF COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nncs3)ccc12 225062604 SBQJKIAIJMYKKT-UHFFFAOYSA-N 467.454 3.977 0 1 JHAF CC1(C)CC(=O)c2c(CC3CC3)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 253651248 NYFLKVGDCDKTAU-SAABIXHNSA-N 450.583 3.794 0 1 JHAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cccnc1O 261105779 HKARKNAVVKQMPE-UHFFFAOYSA-N 456.499 3.698 0 1 JHAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(-n4ccnn4)cc3)c2cn1)c1ccc(F)cc1 261137670 MJVCBWVRLFEMGV-OAQYLSRUSA-N 472.484 3.854 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299874705 BVLWPJNHAVWKAP-QCTUYUCJSA-N 458.643 3.960 0 1 JHAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)cc(Cl)c2[nH]1 586938589 WUTCKJFTXWQKOF-CQSZACIVSA-N 496.825 3.977 0 1 JHAF COc1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(Cl)c1OCC(C)C 587046567 WGRVVNCBVBITDK-UHFFFAOYSA-N 479.986 3.948 0 1 JHAF O=C(c1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1)N1CCN(CCO)CC1 587083872 PROMJUSRKKFLJX-UHFFFAOYSA-N 461.953 3.695 0 1 JHAF Cc1ccc(S(=O)(=O)N2CC3(C2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587370436 WTJSWIQVFWNFAU-QFIPXVFZSA-N 453.491 3.642 0 1 JHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NCc4ccc(C(=O)O)cc4)cc1)[C@@H](C2)C3=O 587447527 BJEWFLOFGOINSP-LVXARBLLSA-N 493.537 3.535 0 1 JHAF CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2N2CCCC2)N2C1=N[C@@H]1CCC[C@@H]12 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C[C@@H](CCC[C@@H](C)CCC[C@@H](CCCC(C)(C)O)COS(=O)(=O)O)COS(=O)(=O)O 2356845454 OFBAAMLXOJOUSW-SQNIBIBYSA-N 476.654 3.795 0 1 JHAF Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2cccs2)c1 13150909 SLROLMCMPQUSHP-UHFFFAOYSA-N 450.564 3.515 0 3 JHAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 2486916 YONVUVCJQNVIIF-HSZRJFAPSA-N 492.620 3.873 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCCC2=O)c1 4153472 YOJHVPFLNIZXGX-RSXGOPAZSA-N 479.577 3.705 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCSCC1 5596567 VXPRVUQNCLJWPW-NRFANRHFSA-N 457.596 3.672 0 1 JHAF O=C(NC1CCCCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O 13487255 ZTEALGGSHRFOOF-UHFFFAOYSA-N 491.331 3.788 0 1 JHAF CCN(CC)C(=O)CSc1nc2ccccc2n1S(=O)(=O)c1ccc(Br)cc1 20663380 SGIHMQKAVFAWOF-UHFFFAOYSA-N 482.425 3.996 0 1 JHAF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](N)Cc1ccc(O)cc1 27624313 OUUBTOPYBFYWPN-HZQHCPKGSA-N 462.502 3.817 0 1 JHAF Cc1cc(C2=NCCCN2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 28703711 OPICGPYWGONRDP-HXUWFJFHSA-N 476.968 3.765 0 1 JHAF C[C@H]1COc2c(N3CCC(O)(c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 29126905 AXECXXADYKFQDU-ZDUSSCGKSA-N 472.900 3.934 0 1 JHAF CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 38562950 WWDZEXIJJNQHFV-KVUKYWRJSA-N 452.950 3.665 0 1 JHAF CSc1ccc(CN[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 40428798 WBPSLXPFDYXHRH-RTWAWAEBSA-N 494.583 3.957 0 1 JHAF Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)cc1 40860748 JPXHCKGNGWYDAP-UHFFFAOYSA-N 484.422 3.654 0 1 JHAF CCNCC1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)N1CCCC1)OCO3 45245535 DMBCFEUBVIAKBS-CLJLJLNGSA-N 494.588 3.818 0 1 JHAF Oc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1 45336343 HGLYXSLZOIRAJP-UHFFFAOYSA-N 484.604 3.948 0 1 JHAF COc1c(N2CC[C@H](CNCC(C)C)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71316475 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C2)N1 587759554 GHBICDMIXHNKKV-QRVQBPJGSA-N 457.340 3.802 0 1 JHAF C=C1NN(CC(=O)c2ccc(Br)cc2)C(=O)c2nn(-c3cccc(OC)c3)c(C)c21 957577786 YHWXJQYKZYCRHW-UHFFFAOYSA-N 467.323 3.766 0 1 JHAF O=C(O)[C@H]1Cc2cccnc2[C@@](CO)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962579038 ZOTXVOLUYGJDSP-UFHPHHKVSA-N 470.525 3.940 0 1 JHAF COc1cccc([C@]2(c3cnccc3C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1OC 963224440 CCFIIDWZCZSAMC-WNCULLNHSA-N 455.514 3.846 0 1 JHAF COc1cc(N2CCC2=O)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1 1857561785 MCSAMTILYJAPSD-UHFFFAOYSA-N 452.902 3.743 0 1 JHAF Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1 1857645415 IRROXHPBMSLEFY-UHFFFAOYSA-N 465.501 3.766 0 1 JHAF CCCCn1cc(C(=O)NCc2ccccc2F)c(=O)c2cc(F)c(N3CCOCC3)cc21 1857746971 HWFIOELHPCPEEG-UHFFFAOYSA-N 455.505 3.846 0 1 JHAF 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 2356313969 RDBVGLHGYXTTIF-NLUFISASSA-N 465.585 3.728 0 1 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JHAF O=C1CCc2cc3nc([C@@H]4CCCN4S(=O)(=O)c4ccccc4C(F)(F)F)[nH]c3cc2N1 587108377 KQJSVNCPARWNRJ-KRWDZBQOSA-N 464.469 3.992 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)[nH]c2c1 587169007 PYTCCAIKPFNIEU-UHFFFAOYSA-N 454.531 3.906 0 1 JHAF Nc1cc2nc(-c3cc(I)ccc3I)[nH]c2cc1N 587179400 WNIKEICUBCXGOU-UHFFFAOYSA-N 476.059 3.604 0 1 JHAF N=c1[nH]c2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)nc-2c(Cl)[nH]1 587237869 PGTPCOKHXALIGK-UHFFFAOYSA-N 490.951 3.915 0 1 JHAF CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2 587526956 VQTIIAYKIDDGJB-UODIDJSMSA-N 454.519 3.525 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nn(C)cc2I)N1 587733801 PMVNPCHZMSNDNU-ANRSDYALSA-N 464.120 3.724 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](C)NC(=O)CCC(=O)O)N1 587739425 BEAOBQWEZNJHIW-SOHPYSCWSA-N 463.347 3.736 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587810853 YBGOXXZMQOVNLM-IPQOISQHSA-N 480.330 3.781 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Br)c(S(N)(=O)=O)c2)N1 587839800 IPFGEAGZXVIAMO-HUTHGQBESA-N 492.208 3.796 0 1 JHAF CN(C)c1ccc(C(=O)Nc2ccc(CNC(=O)COc3ccc4c(=O)ccoc4c3)cc2)cc1 1857545858 IHWHCBPFQWGDHS-UHFFFAOYSA-N 471.513 3.807 0 1 JHAF CCOc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1 1857591392 CUIBMEWRAXNXOA-UHFFFAOYSA-N 451.591 3.509 0 1 JHAF CC(C)C[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911576392 QMZSRMDNZKAGLO-RPWUZVMVSA-N 465.642 3.592 0 1 JHAF CN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCO[C@H](c2n[nH]c(-c3cnc4n3CCC4)n2)C1 1911581124 GSZZPZUAXZYKHR-WBVHZDCISA-N 460.460 3.626 0 1 JHAF Cc1cnc(C(=O)N(CCCn2ccnc2)[C@@H]2C(=O)Nc3ccccc3N=C2c2ccccc2)cn1 103062879 QPOABMYNRKBQJX-VWLOTQADSA-N 479.544 3.656 0 3 JHAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccc[n+]([O-])c3)CCCC2)C(=O)O)cc1 13445290 BWSAPBQCDRMPGV-QHCPKHFHSA-N 460.530 3.620 0 1 JHAF COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccc(N)cc3N)CC1)CCS2 35284302 YSZNPTSYFLAPBB-UHFFFAOYSA-N 454.640 3.639 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)NCc2cccc(OC)c2OC)cs1 82088098 FMMNHKMPESMLOI-UHFFFAOYSA-N 469.563 3.614 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OC[C@@H]2CCCN2C)co1 82088111 TYOULDYMSLNVCP-XUZZJYLKSA-N 477.561 3.603 0 1 JHAF CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CC(=O)CC4)[C@@]2(CCN3CC2CC2)C1 95558431 YVMLGEJOIINBCZ-JGCVSIOYSA-N 464.606 3.959 0 1 JHAF CCCN(CCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2nc(N)sc2C1 95574828 YXOJSZBNFOORSL-HXUWFJFHSA-N 480.682 3.624 0 1 JHAF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2 95599376 FSHRXRVHKASUJS-RIPRBREISA-N 483.540 3.867 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@H]1C 95688576 RENBNVSQSOQEFF-IECBHUPTSA-N 487.641 3.948 0 1 JHAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccncc5)CCCCN4[C@H]3CO)cc2)c1 95873732 DWUAPQSICDSQRL-XQFUHLNNSA-N 471.601 3.751 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 95901452 LDGCPXKMKGRZSF-MDJJAXGLSA-N 484.980 3.780 0 1 JHAF O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1 96906870 ABLVJJLALUMAFD-BJXGRRSKSA-N 495.579 3.511 0 1 JHAF O=C(c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl)N1CCN([C@H]2C[C@@H]3C[C@@H]3C2)C(=O)C1 103246453 KCNHXPPPWTWDJK-AGGWBTHJSA-N 466.891 3.967 0 1 JHAF NCCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114984099 NMQVGLYVUIRMSR-DEOSSOPVSA-N 492.085 3.686 0 1 JHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-c4cccc(CN)c4)nc3n2)cc1CO 139647415 QIJMQWDXIPWYDU-KRWDZBQOSA-N 471.561 3.544 0 1 JHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OCCNC(=O)/C=C/CN(C)C 141281370 XXAYRGBBSLGRSQ-SNAWJCMRSA-N 491.926 3.926 0 1 JHAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695165 HKAJDVBSGPKCBX-LEWJYISDSA-N 477.517 3.650 0 1 JHAF N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1NC1CCCC1 221272640 VYXJBNDKQCYINK-UHFFFAOYSA-N 456.554 3.736 0 1 JHAF Cc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1 221382933 DPXYXADKTIGGSU-MDZRGWNJSA-N 477.462 3.977 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C(=O)O)cc3[nH]2)c1 586931244 ZBIXQKUARYOCOG-UHFFFAOYSA-N 456.568 3.949 0 1 JHAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(CNS(C)(=O)=O)oc5C)[nH]c4c3)o2)cc1 586945304 CZKXQOJRWYQPPT-UHFFFAOYSA-N 479.518 3.906 0 1 JHAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4ccc(O)c5c4c(c3C[C@H]2CN1C(=O)OC)-c1ccccc1C5=O 586988413 RAAXTGFBCNGNPK-GXZWQRSESA-N 486.524 3.887 0 1 JHAF O=C(O)[C@@H]1[C@H](c2nc3c(O)ncnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010346 JFIOWKUVPDJCSN-ZLDXEKMBSA-N 478.934 3.688 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587566678 AKXQWHPUWHANJM-SQJMNOBHSA-N 450.418 3.911 0 1 JHAF COC(=O)[C@@H](C)N[P@](=O)(OCCN(C)c1cc(=O)oc2ccccc12)Oc1ccccc1 653695782 HHVRDTGLNPIINL-FTDQSSOUSA-N 460.423 3.584 0 1 JHAF COc1cccc(I)c1[C@@H]1N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640396 OQJDFNNURAIJST-XJKSGUPXSA-N 493.219 3.887 0 1 JHAF COC(=O)CN1C=C[C@]2(NC[C@@H]3CC(=O)N(C)c4cccc2c43)c2cccc(C(F)(F)F)c21 963023706 KMWIYZQUAQCXNG-LFVRLGFBSA-N 457.452 3.509 0 1 JHAF Cc1cc(Cl)c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(=O)n1CCC(=O)O 963178191 IZYKIXCTOBJAOF-YVEFUNNKSA-N 493.265 3.645 0 1 JHAF C[C@@H](O)CN1CCN(CC[S@](=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1 1772636277 NTUJAWIOFULCKV-JWRCQZCYSA-N 455.451 3.830 0 1 JHAF CC(C)n1cc(C(=O)c2cc(NC(=O)Cn3cc(C(F)(F)F)nn3)ccn2)c2cncc(F)c21 1772654448 IKVPMNUANPUSLJ-UHFFFAOYSA-N 475.406 3.631 0 1 JHAF O=C1S/C(=C\c2ccc(OC[C@H](O)CNCc3ccccn3)cc2)C(=O)N1Cc1ccccc1 1857748756 ORKGDMCWZPSGQK-UTKDAVAPSA-N 475.570 3.848 0 1 JHAF O=C(N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1)C1(O)CC1 1857752164 LFEHRIZUTZZXOQ-GOSISDBHSA-N 469.541 3.595 0 1 JHAF 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 2356306619 OQVHXRSFXFNVKK-WQTJWURTSA-N 492.664 3.736 0 1 JHAF 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 2356319600 QPYPEYKQWAVONX-PJMOIEOISA-N 463.622 3.956 0 1 JHAF CCO[C@@H]1c2c([nH]c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@@H]2C[C@@]34CCCN3C(=O)[C@]21NC4=O 2356327423 ABGLIBVHQPDKHL-AEQSLLNGSA-N 475.589 3.971 0 1 JHAF CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 2356747970 KPHFCEHLXFRNMH-HAQLJNRYSA-N 451.585 3.522 0 1 JHAF O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 4092279 SDSBDRMABSGERB-XMMPIXPASA-N 460.534 3.628 0 3 JHAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)[C@H]1c1ccc(F)c(Cl)c1 254005607 JLDBXNGXSWBCSB-IBGZPJMESA-N 456.898 3.799 0 3 JHAF CNC(=S)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 760219 SEUSUJAXGIRYMV-FCHUYYIVSA-N 494.661 3.694 0 1 JHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NC)CC1(CCCCC1)O2 777018 MQKHTXOSUBBDBX-URVUXULASA-N 473.614 3.534 0 1 JHAF CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccccc32)CC1 3816877 SZBYFHQFXXWAMK-HXUWFJFHSA-N 481.540 3.551 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(OC)c1 4296245 QZZDHSDFGYKNKU-OUOWLKGYSA-N 495.576 3.921 0 1 JHAF 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 17000727 VTHDACIJKLUNPX-OJQXHEGPSA-N 498.620 3.832 0 1 JHAF CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCCN3CCCCC3)[C@H](CC)C2)c1 25434104 GNGMXEKJCFZKQL-RTWAWAEBSA-N 472.630 3.736 0 1 JHAF biogenic CC1=CC[C@@H](C(=O)NCCc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)C3=N)cc2)CC1 28017376 SBEDDVWOIMFZRT-OAQYLSRUSA-N 472.655 3.665 0 1 JHAF COc1c(N2CC[C@@H]([C@@H](C)NC3CC3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 34894695 QBYYEQRDIVDUDE-VXGBXAGGSA-N 458.559 3.766 0 1 JHAF COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN1CCC(O)CC1 40421066 AJNJSFFOYCPZNE-UHFFFAOYSA-N 488.947 3.714 0 1 JHAF CCCN(CCN1CCN(C(=O)c2cnc3ccccc3c2)CC1)[C@@H]1CCc2c(O)cccc2C1 43069212 CORRNILCUDTMSS-RUZDIDTESA-N 472.633 3.968 0 1 JHAF CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F 49020164 WCUAFHYQNZBNRN-UHFFFAOYSA-N 482.965 3.743 0 1 JHAF in-vitro CC1=Nc2ccc(Cl)cc2[C@H](c2ccccc2)N1CCN1CCN(C(=O)CN(C)C)CC1 72123283 FPYXGFFQMKFPNO-VWLOTQADSA-N 454.018 3.501 0 1 JHAF COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2cccc(C(F)(F)F)c2)CC1 72125794 PKSQCZGMVVHHOG-UHFFFAOYSA-N 494.510 3.908 0 1 JHAF CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C 82167149 FCAAUIOUXPJMJR-WAVRRAJFSA-N 498.668 3.512 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccccc1F 82214497 LTTPWHWWFKUHOI-KJHQCBHHSA-N 454.542 3.646 0 1 JHAF CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2NC(=O)c2ccccc2F)C1(C)C)c1ccccc1 84706085 GOMMKIIJNUTWRK-HXUWFJFHSA-N 464.545 3.864 0 1 JHAF 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 86050031 MAYJEFRPIKEYBL-WQMQUUMASA-N 454.519 3.925 0 1 JHAF in-man COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C 95678535 LYNAFNWAMBCYIK-JXQFQVJHSA-N 493.604 3.901 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)NC[C@@H]1C 95687822 YVMZISKIILHRSJ-DMPWYTOCSA-N 458.534 3.563 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95709274 JCOLJGTTWDEFNT-ISJBWFOZSA-N 474.605 3.804 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cc(F)ccc1F)CC31CN(C(=O)C2CCC2)C1 95796697 KWQYOPXXHRJLFX-QHCPKHFHSA-N 481.543 3.884 0 1 JHAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO 95904046 QFSNHFHDQKKUQI-KPLVRAHFSA-N 463.529 3.724 0 1 JHAF COc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2C)cc1OC 101813316 ASEYRIXMZQLYOY-UHFFFAOYSA-N 451.508 3.529 0 1 JHAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCC(N2CCOC2=O)CC1 103246469 NYLIZBGWJCHJJX-UHFFFAOYSA-N 456.852 3.941 0 1 JHAF CNC(=O)Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12 103252470 PWCJKHUSUDJCHW-URIRLFJHSA-N 460.618 3.760 0 1 JHAF Cc1cccc2nc(CSc3nc4nncc-4c(O)n3-c3ccc(Br)cc3)cc(=O)n12 103976876 GKQXMILHNWAPPC-UHFFFAOYSA-N 495.362 3.844 0 1 JHAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1ccccc1-n1nccn1 143639715 KAUAUHXGJUWWTR-QGZVFWFLSA-N 484.589 3.547 0 1 JHAF CCc1cnc(N2CCC(n3nnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1 204217333 BSQQUJUEDAMHJB-UHFFFAOYSA-N 462.579 3.696 0 1 JHAF C[C@H]1CNCCN1c1cnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1 204974738 CIPJSPNNLSDSSM-HNNXBMFYSA-N 474.569 3.766 0 1 JHAF O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@@H]2CCOC2=O)c1 205518206 XZTGPNPNISFWHR-CQSZACIVSA-N 490.290 3.916 0 1 JHAF OC1(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(-c4nn[nH]n4)c3)s2)CCC1 221151973 VNBUJTLLKRICJL-UHFFFAOYSA-N 460.445 3.914 0 1 JHAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4nccnc34)cc2)CC1 224382866 OSAMBGAEJMPTGH-UHFFFAOYSA-N 486.569 3.583 0 1 JHAF COC(=O)c1cc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2c(F)c1Nc1ccccc1 586931535 XIFDWSVOHOIELA-UHFFFAOYSA-N 458.471 3.743 0 1 JHAF COc1cc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2cc1Cl 586933252 OENNOTGVEWBMKT-FQEVSTJZSA-N 464.975 3.537 0 1 JHAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(-n4cnnn4)cc3[nH]2)c1C 587165634 HCNCXHOQDCVIJC-UHFFFAOYSA-N 459.485 3.874 0 1 JHAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(CCO)cc4[nH]2)cn3C2CC2)C1 587172636 KCSYYENDOSJHBN-KRWDZBQOSA-N 475.568 3.871 0 1 JHAF CC(=O)N[C@H](Cc1ccc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1)C(=O)O 587392146 XHJDWOBBKXNSHR-YIXXDRMTSA-N 458.514 3.618 0 1 JHAF COc1cc2c3c(c1)O[C@@](c1ccc4c(c1)OCO4)([C@@H](O)c1ccc4c(c1)OCO4)[C@@H](C2)C3=O 587451569 IGWXBVOBXIGBNZ-CQEOPILBSA-N 460.438 3.529 0 1 JHAF COC(=O)c1nnn(-c2c(-c3ccc(OC)cc3)[nH]c3ccc(F)c(Cl)c23)c1C(=O)OC 587631955 NOHYIWKLGHLDGS-UHFFFAOYSA-N 458.833 3.790 0 1 JHAF CCOC(=O)C1=C[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccccc2O1 962931888 YZAJJCPTTMBLBJ-CUNXSJBXSA-N 473.481 3.866 0 1 JHAF COc1ccc([C@]2(c3ccccc3CN3CCN(C)CC3)NCCc3c(C(=O)O)cccc32)cc1 963118512 COIMSLGWSAQQLG-GDLZYMKVSA-N 471.601 3.578 0 1 JHAF COc1cc2c(cc1OC)[C@@H](c1ccccc1OCCC(=O)O)N(C(=O)c1ccccc1N)CC2 963137403 DYCSGTHPYUGGTC-AREMUKBSSA-N 476.529 3.927 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1ccccc1OCCC(=O)O)N(C(=O)c1ccccc1N)CC2 963137404 DYCSGTHPYUGGTC-SANMLTNESA-N 476.529 3.927 0 1 JHAF CC(=O)N(C)[C@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1 1857615059 OONZXAFGOJTJGL-SFHVURJKSA-N 490.633 3.729 0 1 JHAF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C=C[C@@H](O)C(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356466588 MCEHIUSRVOSOFI-RTYHMEIGSA-N 462.671 3.726 0 1 JHAF CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C 15936681 SUYHNOHTOZLJQT-OKFYXZINSA-N 470.909 3.819 0 3 JHAF COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]2(C)[C@H]1c1ccccc1 36389055 CTSPYQBAMIPLRB-MLQASWRXSA-N 458.514 3.765 0 3 JHAF COc1ccc(-c2cnc3c(NC=O)cc(-c4ccc(S(C)(=O)=O)cc4)cn23)cc1OC 61906439 QNJNZAWXSZCBKY-UHFFFAOYSA-N 451.504 3.657 0 3 JHAF Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72136036 QALQBHFOQIOQEO-AREMUKBSSA-N 493.615 3.797 0 3 JHAF CC1(C)C[C@H](NCCc2ccccc2F)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 771153 KKWPODYZKKDGCA-VXKWHMMOSA-N 453.558 3.659 0 1 JHAF Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 13445437 JQPOKKSPLVGJGJ-UVTDQMKNSA-N 482.903 3.614 0 1 JHAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)(C)C)cc1 13746929 HKFUBVWJLXAVLN-KSNOWIBYSA-N 482.577 3.770 0 1 JHAF COc1ccccc1CNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958672 VTXSKFRFGRSNNQ-SKCUWOTOSA-N 488.588 3.943 0 1 JHAF biogenic C[C@H](CN1CCN(C[C@H](c2cccc(Cl)c2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1 22927934 YHDSDSYGZUMRGB-ATIYNZHBSA-N 469.073 3.765 0 1 JHAF CC1=NO[C@](C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1 34883650 IRZPAURZPBUWNH-JTSKRJEESA-N 478.332 3.913 0 1 JHAF CN(C(=O)c1cc2n(n1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O)c1ccccc1 40764282 FJWKOGQDJWCCEF-UHFFFAOYSA-N 471.605 3.844 0 1 JHAF COc1cc(C2=C(c3cn(C[C@H]4COC(C)(C)O4)c4ccccc34)CNC2=O)cc(OC)c1OC 40836472 CCYHKZZXNPUQDU-KRWDZBQOSA-N 478.545 3.859 0 1 JHAF COc1ccc2cc3[n+](c4ccn(CCCN5CCOCC5)c1c24)CCc1cc2c(cc1-3)OCO2 71341260 BNKNYIKITKLPHM-UHFFFAOYSA-N 472.565 3.765 0 1 JHAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3ccccc3)n2)C1 82133856 GUASPHCGAYTZOA-SFHVURJKSA-N 483.494 3.794 0 1 JHAF COc1cccc(CC(=O)N2CCc3c(c(=O)[nH]c4c3c(C3CCC3)nn4CC(F)(F)F)C2)c1 82222859 LAFUOHWTKSJMDO-UHFFFAOYSA-N 474.483 3.690 0 1 JHAF CC(C)CC[C@@H](O)[C@](C)(O)[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 84336560 UQTLRMAXXDCFFD-ODUVHUIYSA-N 450.660 3.704 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C 95679476 RXRDOJBQTCEWFN-UNVFRBQDSA-N 494.636 3.826 0 1 JHAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1 95900317 LHJCGFYIVQCPBG-UPSSIMKTSA-N 493.482 3.822 0 1 JHAF O=C(Nc1ccc(CO)cc1)Nc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1 103256391 QZNXITNZMZADJC-UHFFFAOYSA-N 456.506 3.665 0 1 JHAF C/C1=C/[C@@H](C)[C@H](O)C/C=C/CC/C=C\C(=O)O[C@@H]1[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 169290489 SDFJTTHOVRPJCL-UBGITVOTSA-N 459.583 3.566 0 1 JHAF O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cc(Cl)cnc56)(CC3)OC4)nc2N1 299860397 JFWFOFVSNIMPLO-UHFFFAOYSA-N 497.958 3.952 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299886261 WWUXZBCQENKQJA-UPPNCUKMSA-N 452.551 3.996 0 1 JHAF CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)CC1 473114969 PWIYPVAYSYHZKP-UHFFFAOYSA-N 455.502 3.672 0 1 JHAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(S(=O)(=O)N(C)C)ccc4[nH]3)cc2)c1C 586948941 NHILJMBOHOVNBN-UHFFFAOYSA-N 484.603 3.898 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586958859 IXRUZHJFIKPQLT-USCONSEESA-N 488.635 3.508 0 1 JHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(S)nc(S)nc3[nH]2)CC1 587092789 YOJNQEQNNNZNQE-UHFFFAOYSA-N 465.523 3.735 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc(CO)ccc5F)[nH]c4c3)cc2)CC1 587140780 QIEBWFXBUOFUSL-UHFFFAOYSA-N 487.579 3.904 0 1 JHAF O=C(c1cccc(I)c1)c1c(CO)oc2cc(Br)cnc12 587275481 ASHDSJAQWKEYSE-UHFFFAOYSA-N 458.049 3.918 0 1 JHAF CCN1N=C(C(=O)O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc3c(cc21)OCO3 587336402 KDBUKAKRRMHNPA-ATIYNZHBSA-N 490.443 3.795 0 1 JHAF COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587340398 SNHGOWYLGAKAMS-KNOQFWTLSA-N 471.481 3.811 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(-c3ccc(Cl)cc3)c2N)N1 587696379 KFJMOILWYFRXPD-VVVCHXIZSA-N 479.737 3.699 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cc(F)ccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587721982 XIHGFEVVDQQWEW-CFMSYZGJSA-N 456.258 3.776 0 1 JHAF Cc1cccc([C@]2(C(=O)c3ccc4ncnn4c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587791733 GDWHCHRUOZVWLW-PSLXWICFSA-N 480.341 3.995 0 1 JHAF Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@]3(CC2)CN(c2ccccc2)C(=O)O3)n1 618016931 WHZFWEZJGGLPJG-SANMLTNESA-N 473.533 3.694 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@@]21N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962701896 HDKIBIQGTLQZFK-DYRNQGKJSA-N 458.452 3.916 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cc2cccc3c2n(c1=O)CCC3 963132345 AHINLDKVKSKMIA-IEBWSBKVSA-N 467.547 3.740 0 1 JHAF CCO[C@@H]1C[C@@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1(CC)CC 963701035 HNQKBWOLGUIGRZ-FLSMRUOLSA-N 480.605 3.611 0 1 JHAF N[C@@H]1CCCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1 1772651774 XHKPYWKJUUQQMQ-MRXNPFEDSA-N 474.899 3.886 0 1 JHAF O=C(NCc1ccccc1OC(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857548409 MAGYJMQWYFTTQK-UHFFFAOYSA-N 457.506 3.883 0 1 JHAF O=C(N[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1)c1ccc(-c2ncnc3c2CC[C@@H]3O)s1 1857554605 SFQRUWNPBHKLSQ-JQHSSLGASA-N 454.983 3.714 0 1 JHAF CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O 1857559079 HVHOOKABEVVVMP-UHFFFAOYSA-N 491.772 3.561 0 1 JHAF CNC(=S)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 760222 SEUSUJAXGIRYMV-YADHBBJMSA-N 494.661 3.694 0 1 JHAF CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O 13537730 IFWHRSAJDUCTAY-ANFUCANNSA-N 470.610 3.599 0 1 JHAF CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@](CCC)(NCCCC2CCCCC2)C1=O 26263323 UIIXBVIBMYKPTA-WCYRKSIYSA-N 478.722 3.893 0 1 JHAF COc1cccc(COc2ccc([C@H](C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1 27211473 COJSZUJTKLRWGI-KRWDZBQOSA-N 475.549 3.557 0 1 JHAF Cc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cs1 28383048 TXJDJAKZBSMUEX-FQEVSTJZSA-N 468.529 3.777 0 1 JHAF COC(=O)c1cc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)oc1C 28969418 VZGWJCSFLVDNOA-UHFFFAOYSA-N 485.356 3.564 0 1 JHAF COC(=O)c1ccc([C@@H](NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N2CCN(C)CC2)cc1 33913715 DLKZTHMEARVNFP-IBRWZOGUSA-N 493.604 3.797 0 1 JHAF CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1/C=C/c1ccccc1 38145074 VMUQBCNONOPITB-SDNWHVSQSA-N 451.548 3.566 0 1 JHAF O=C(O)COc1cccc2c1[C@@H](O)C[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2 40567255 XXDPZQAVYHVWAV-LVXARBLLSA-N 463.486 3.836 0 1 JHAF COc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(C)=O)NC(=O)C2CN(C)C2)[nH]1 40876154 TZDWXEFTYSLGGT-QFIPXVFZSA-N 463.582 3.892 0 1 JHAF CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC 45259886 BYOSWWXWRKDSMR-MDZDMXLPSA-N 492.620 3.757 0 1 JHAF CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1 49068373 AZHYBJQPCCNXNC-XGEQSBFVSA-N 472.626 3.610 0 1 JHAF C[C@@](O)(CS(=O)(=O)c1ccc(Br)cc1)c1nc(-c2ccc(F)c(Cl)c2)no1 73310184 PBDLGYDCKQMDCE-QGZVFWFLSA-N 475.723 3.973 0 1 JHAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCc3ccccc3)c2cc1OC 82126723 DSKOXPNJWLHYLE-UHFFFAOYSA-N 456.550 3.981 0 1 JHAF CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2cc(Cl)sc2Cl)CS3)cc1 84706853 CDGDMKMUFWIECA-UHFFFAOYSA-N 459.405 3.999 0 1 JHAF C/C=C(\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@]12C 85869870 LRRBQWHWKJDDAW-QUAKTMFOSA-N 492.697 3.700 0 1 JHAF in-man Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(c5ncccn5)C4)c4ccccc43)c(F)c2)cn1 95591422 IAWYCISQARSVTJ-SANMLTNESA-N 454.509 3.711 0 1 JHAF O=S(=O)(c1cccs1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95875647 UGVXNRQJBFDHFZ-FIXSFTCYSA-N 458.649 3.929 0 1 JHAF CCC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@@H](C)c1ccccc1)[C@@H]2CO 95879178 KYTBACWSOVUGGS-PHAKBKLZSA-N 489.616 3.583 0 1 JHAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1 95892948 ANPNCKARMDTJMY-WPYKKVEZSA-N 481.549 3.891 0 1 JHAF O=C1N(c2ccc(OCC(F)(F)F)cc2)C[C@H]2C[C@H](NS(=O)(=O)c3ccccc3Cl)CN12 96168557 FWNWACDFVMSRLF-DZGCQCFKSA-N 489.903 3.643 0 1 JHAF CN(C)[C@@H](c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1CCN1CCOCC1 96922025 KDMYZJWLVVXWME-DEOSSOPVSA-N 493.015 3.602 0 1 JHAF C[C@H]1CN(C(=O)[C@H]2CN(c3ncccn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 101337955 WAAMCZYAPJAPAO-HCCOPHJMSA-N 492.570 3.977 0 1 JHAF 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 103014449 AEAQHSDTCXEHCH-UQBPGWFLSA-N 477.671 3.653 0 1 JHAF O=C(NC[C@@]1(CC2CC2)[C@H]2CN(S(=O)(=O)CC3CC3)C[C@H]21)c1ccc(Cl)cc1Cl 103271457 PDYCVVOGWKQWSN-RMFSNUHRSA-N 457.423 3.811 0 1 JHAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 104421140 WNUZILYPCDRRLU-UCFCWBNQSA-N 471.642 3.921 0 1 JHAF NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cc(-c3ccccc3)no2)c2ccccc21 148001718 FAWSZEVJWGYNKT-FQEVSTJZSA-N 458.478 3.858 0 1 JHAF O=C(NCCc1ccc(Br)cc1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167537810 VIGXCNJGXOENFK-UHFFFAOYSA-N 466.379 3.975 0 1 JHAF COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1CO 205012261 NQQGGUTYDIQJAU-UXHICEINSA-N 489.551 3.528 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(COc2cnc(C3CC3)c(Cl)c2)cc1F 206030762 MLYVMULYAYFYCD-UHFFFAOYSA-N 474.341 3.664 0 1 JHAF CC1=C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)CO)[C@]2(C)Cc3cnn(-c4ccccc4)c3C=C12 253683982 FKAINCOIINXAOK-VNWZFQORSA-N 488.628 3.730 0 1 JHAF CCc1oc(=O)c(Cc2c(O)c3c(c(C(=O)[C@@H](C)CC)c2O)O[C@@H](C(C)(C)O)C3)c(O)c1C 299822887 PQHOSRICBIEBDR-APPDUMDISA-N 460.523 3.521 0 1 JHAF O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3CC[C@@H]12)c1ccc(Cl)s1 299824935 JABFNUXAOLUVTP-IRXDYDNUSA-N 459.955 3.988 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299881121 NKVTYNLWURPSAM-JZWVFAODSA-N 455.942 3.568 0 1 JHAF COC(=O)c1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1OC 586959617 KOXUHGKPKHYZPB-MHZLTWQESA-N 451.342 3.861 0 1 JHAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(F)cc1 587169991 MALJREXZDCCEDV-OAHLLOKOSA-N 451.405 3.530 0 1 JHAF CCOC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587170808 STHRBCXVSVCHQD-NRFANRHFSA-N 453.495 3.947 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)ncnc1N1CCN(C(=O)OC(C)(C)C)CC1)O2 587379222 GLRPHOMQFCNOAO-QGZVFWFLSA-N 473.961 3.784 0 1 JHAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584652 ZWQOTMUSZNXPGV-WEVXLUSXSA-N 469.490 3.523 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNC(=O)c3[nH]c(Br)cc32)N1 587682573 MRYUGSVRFAWTRG-RBHXEPJQSA-N 457.141 3.590 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)NCC23CCN(C(=O)OC(C)(C)C)CC3)N1 587764048 BOTLJKUEEBVPQY-PSLXWICFSA-N 496.421 3.855 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCN3CCN(C)CC3)cc2)N1 587764557 FUNWVFZGOUTQGX-WAIKUNEKSA-N 462.407 3.838 0 1 JHAF O=C(O)C1=C2SCCCN2c2ccccc2[C@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962697968 CHTYDCLIWHGTBH-KSFYIVLOSA-N 494.466 3.940 0 1 JHAF O=C(O)c1noc(Nc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2)n1 1772615800 YZCHNFRWBVPNKN-UHFFFAOYSA-N 471.065 3.617 0 1 JHAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)C[C@]3(OC)OC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@@H]1C 2356691923 BKKHGOMZLAUTLY-UXWBQSSRSA-N 476.566 3.529 0 1 JHAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C(F)(F)F)cc1 2356775154 IPNBGXCOQAYEAR-IDPBPBMLSA-N 470.605 3.813 0 1 JHAF COc1ccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)c(OC)c1 790808 CXFHLYWCNLUDGG-FGZHOGPDSA-N 470.566 3.793 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1OC 4054548 BYTUQECPRGOAKK-JBYOLUDKSA-N 475.973 3.524 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4153407 UMZJZMFHTFYWAV-SWXWDQRWSA-N 452.551 3.996 0 1 JHAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC 13474784 ZOSKLTNONLQLOH-UHFFFAOYSA-N 451.527 3.788 0 1 JHAF COc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1 15266106 BXLGBRLDRRZQKR-UHFFFAOYSA-N 482.441 3.874 0 1 JHAF biogenic CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)[C@H](C)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 28366451 UYBMQHXQIGYVDZ-XQWOLFOMSA-N 473.702 3.893 0 1 JHAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccc(OC)cc2OC)nc2sccn12 29132630 XXVFUPFHYHXSLD-UHFFFAOYSA-N 483.546 3.661 0 1 JHAF NC(=O)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1 36127097 QNTDXCLSNFTGEE-UHFFFAOYSA-N 458.497 3.962 0 1 JHAF O=C(O)CC[C@@H](NC(=O)c1ccc(CNc2cccc(/C=C3\SC(=S)N=C3O)c2)cc1)C(=O)O 40936772 AQJKYFLGRVVSNX-LVSMMTLPSA-N 499.570 3.676 0 1 JHAF CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1 40975883 VITMMSAVYOMOBK-UHFFFAOYSA-N 482.524 3.860 0 1 JHAF COc1cc2nc(N3CCC(CNC(=O)/C=C/c4cccc(C)c4)CC3)nc(N)c2cc1OC 45316832 XMWJBGYDWDPLTM-BQYQJAHWSA-N 461.566 3.584 0 1 JHAF Nc1nccc(-c2ccc3nc([C@H]4COc5ccc(C(=O)NCc6cccnc6)cc5C4)[nH]c3c2)n1 49054184 XQYNNQJIZZSZHD-HXUWFJFHSA-N 477.528 3.646 0 1 JHAF CCCCN(CCCC)CCNC(=O)CNC(=O)c1csc(-c2ccccc2OCC)n1 82072211 IFMWQJJDOKTZNF-UHFFFAOYSA-N 460.644 3.957 0 1 JHAF CCCCCNc1ncnc2c1nc(-c1ccc(C(=O)OC)cc1)n2CCCN1CCCC1=O 82186359 XIFMVGUDOMFDLS-UHFFFAOYSA-N 464.570 3.895 0 1 JHAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@H](N1CCC1)CC2 88260783 CCAVNVYPXNXAMY-IZZNHLLZSA-N 472.626 3.881 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCCCC1)O2 95855753 VJBUGJFZXIHAGL-FHAGJXEFSA-N 488.673 3.949 0 1 JHAF CC(C)(C)OC(=O)N1CCC(CCOC(=O)N2CCc3cc(S(C)(=O)=O)cc(F)c32)CC1 103271293 IOUPOTLEIOXIRM-UHFFFAOYSA-N 470.563 3.766 0 1 JHAF CCCc1nc(-c2ccc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)cc2)co1 103301173 QIVGBICCAVBCCS-HSZRJFAPSA-N 460.467 3.693 0 1 JHAF COC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)nc4c32)CC1 118532879 BDQITZJMEBESBV-UHFFFAOYSA-N 468.517 3.902 0 1 JHAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2C[C@@H]3CC[C@H](C2)N3C(=O)C2CCCCC2)C1 118803673 SUEUCOGWGDIMGA-AIZNXBIQSA-N 498.635 3.848 0 1 JHAF O=C1N[C@](O)(CCn2cc(-c3ccccc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1 169328380 YBIMAQITNYCANF-NDEPHWFRSA-N 482.540 3.799 0 1 JHAF CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(N)nn3)s2)c1 169698311 MXDJEYNCEHEZDS-UHFFFAOYSA-N 497.625 3.682 0 1 JHAF CC(C)[C@@]1(C)COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)CC3)cc2)n1 205141522 ZXJPIOXEBIYSLQ-UQBPGWFLSA-N 452.603 3.768 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@@H]4CCCO4)ncc3Cl)C2)cc1 261178033 VJWASCIMLSLENS-ORYQWCPZSA-N 474.005 3.600 0 1 JHAF COc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1 299851348 FJYLRZANEOCWON-UHFFFAOYSA-N 459.325 3.689 0 1 JHAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cccc(S(N)(=O)=O)c4[nH]3)c(=O)oc2c1C 586918186 LPGGBSORNWJAGE-UHFFFAOYSA-N 467.547 3.869 0 1 JHAF COc1ccc(-c2nc3cnncc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948732 UIHPYBKNRRRHCU-UHFFFAOYSA-N 460.313 3.592 0 1 JHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1 586951053 HEUMETMSANTZRF-UHFFFAOYSA-N 461.263 3.847 0 1 JHAF CC(C)Oc1cc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cc1Br 586959579 RXBHULXFAYLKHK-GOSISDBHSA-N 454.346 3.582 0 1 JHAF O=S(=O)(NCc1nc2cc(Br)c(Br)cc2[nH]1)c1ccc(F)c(F)c1F 587134063 KHYVAXOLMVYNFD-UHFFFAOYSA-N 499.106 3.984 0 1 JHAF COC(=O)[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587340387 SNHGOWYLGAKAMS-AOUJKTHWSA-N 471.481 3.811 0 1 JHAF C[C@]1(c2ccc(N3CCN(CCO)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342974 IMGPSVHIXQDSTA-IXCJQBJRSA-N 476.548 3.920 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)OCC 587480975 XBEAQSCHQDTQSL-RXFWQSSRSA-N 467.518 3.880 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809943 RYPWBKQJXDGCKQ-QKVFXAPYSA-N 450.304 3.772 0 1 JHAF CCn1cc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c(=O)c2ccc(C)nc21 587869277 FNMYILPYAFFOSZ-UHFFFAOYSA-N 457.412 3.699 0 1 JHAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NCc1ccccc1[C@H](O)[C@H](C)O 1772607075 HQHDXZSLJFVDOB-UPCLLVRISA-N 481.499 3.844 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(C(F)(F)F)ccc5o4)C[C@@H]3C2)c1 1772656471 CHVKGZKBAFETMZ-IYBDPMFKSA-N 482.466 3.944 0 1 JHAF N=C1NC[C@H](CC2CCCCC2)N1C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 1911584711 LUJCTEUFCIPDCG-GOTSBHOMSA-N 454.640 3.755 0 1 JHAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2([C@H](O)CCC(C)C)[C@@H](O)CCC(C)(C)[C@@H]12 2356372270 AVTWZMIMQMGJEM-WNXVDEKUSA-N 480.642 3.533 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)([C@@H](C)OC(C)=O)[C@@]12C 2356391575 SNODXXCIXZZWAD-UAQDAOBPSA-N 490.637 3.596 0 1 JHAF COC[C@H](C)C1=N[C@H](c2nc(C=C[C@H](OC)[C@@H](C)C(=CC(=O)OC)OC)cs2)CS1 2356466209 WYVRIBVBTSLHBZ-FSDCSDTHSA-N 454.614 3.980 0 1 JHAF C[C@H](O)[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=S)NCCc1ccccc1 72137608 ZUFTYJAAQFWNFT-DMGDPNCRSA-N 462.663 3.885 0 3 JHAF CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(C3CC3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2132213 QACNISLZGBQHPE-UZTOHYMASA-N 459.546 3.769 0 1 JHAF biogenic COC(=O)[C@H]1CCCN1C(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O 13537740 RDLNLWFRLNSNIR-BIDBZBLASA-N 484.637 3.688 0 1 JHAF NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1 13588679 SNMYABPHLKGWFL-RUZDIDTESA-N 476.621 3.943 0 1 JHAF COc1cc(OC)c(C[S@](=O)c2ncccc2C(=O)Nc2ccncc2)cc1Br 13605329 KZWPVDIYKIAQPX-GDLZYMKVSA-N 476.352 3.816 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)Cc4cccs4)C[C@@H]2C(=O)N3)cc1 25189723 DHHVZRWTXDVYPO-FDDCHVKYSA-N 475.570 3.708 0 1 JHAF biogenic O=C(CC1CC1)N1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1 26285077 HUBWIIWJNKXHQV-DEOSSOPVSA-N 466.453 3.670 0 1 JHAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N(CC)Cc1ccccc1 27105138 KSSXMQIVFORAOP-DNQXCXABSA-N 495.620 3.840 0 1 JHAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2c(F)c(F)c(F)c(F)c2F)CCO1 27717928 UWVZQPKKQJWYTC-SNVBAGLBSA-N 493.860 3.647 0 1 JHAF COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1 28703556 UNYMWSTWKGIIOC-OAQYLSRUSA-N 456.506 3.566 0 1 JHAF CCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21 28954162 VIFANYIGAFDRKU-UHFFFAOYSA-N 474.605 3.875 0 1 JHAF COc1cc(NC(=O)N2N=C(C)N(C(=O)Nc3cc(OC)cc(OC)c3)N=C2C)cc(OC)c1 40504461 GUILQBDJEAXUBJ-UHFFFAOYSA-N 470.486 3.769 0 1 JHAF CCn1ncc2c(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN)cc4)cc3)nc21 45253010 ODSKIIXTBSXLGG-SZPZYZBQSA-N 498.591 3.984 0 1 JHAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1 59203323 WVHOOARJHLELEM-HSZRJFAPSA-N 465.303 3.629 0 1 JHAF CCCOCc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)c1 71296395 AEZXMYXSAYELNI-ZNZIZOMTSA-N 459.652 3.843 0 1 JHAF COc1cccc(-c2nc3ccc(-c4ccc(CN(C)C)o4)cc3c(=O)n2CC(=O)NC(C)C)c1 71341364 SFGFBSKCGDDTHD-UHFFFAOYSA-N 474.561 3.918 0 1 JHAF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccccc1 82133986 PUMIQQOVUNLNGO-JOCHJYFZSA-N 457.578 3.896 0 1 JHAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccccc1Cl)C3 82196005 UQEUQQGCMYIYML-UHFFFAOYSA-N 482.890 3.718 0 1 JHAF CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 82213233 NACFWLSIUAGENS-PVSGBFIBSA-N 470.610 3.900 0 1 JHAF CC[C@@H](COC)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 87613010 XRUVUFGQWZAOKH-AZUAARDMSA-N 457.962 3.734 0 1 JHAF O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(N2C(=O)COC2=O)CC1 95553866 WQBUZKJXZGSEIS-UHFFFAOYSA-N 496.829 3.850 0 1 JHAF CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cccc(C(F)(F)F)c1)c1ccccc1O2 95594058 BVNXQGPXNNHHJY-UHFFFAOYSA-N 475.511 3.992 0 1 JHAF CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC[C@@H]1C[C@@H]2CC[C@@H]1C2 101282709 IAGOXDYBSMBVIL-OYHZZYGJSA-N 451.655 3.845 0 1 JHAF COc1cc(F)c2c(c1)[C@@]1(CCSC(N)=N1)c1cc(NC(=O)c3cnc(OC)cn3)ccc1O2 219820637 GTNDHGPFQLLMRP-HSZRJFAPSA-N 481.509 3.686 0 1 JHAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CC[C@H](O)C1 220096464 NODGDMXFLGOUSF-INIZCTEOSA-N 467.595 3.613 0 1 JHAF COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1ccc(C(=N)N)cc1)c1ncc-2[nH]1 230572772 PMXACAYWYWMWSW-SFHVURJKSA-N 489.536 3.523 0 1 JHAF COC(=O)c1cc2nc(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2cn1 586916394 YGKNNWBZVKBLKN-LFYBBSHMSA-N 451.479 3.559 0 1 JHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(F)c(F)c(F)c3[nH]2)cc1 586932535 AUTPTJHKPIXCKA-UHFFFAOYSA-N 488.447 3.724 0 1 JHAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1c(N)sc4c1CCS(=O)(=O)C4)[C@@H](C2)C3=O 587450444 GRMQFNUTTPHSNU-AVRWGWEMSA-N 481.595 3.809 0 1 JHAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Br)c1OCC(N)=O 587499659 OBGKYWWJYKZXQT-GOSISDBHSA-N 460.324 3.907 0 1 JHAF CCOC(=O)c1cnn(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)c1 587580415 HYEWWFYFYMJHCA-ZJSXRUAMSA-N 457.442 3.853 0 1 JHAF O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661269 MWGYHKOEJAQEIP-LJQANCHMSA-N 491.544 3.944 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1 587766543 GHBICDMIXHNKKV-UHBVIIIMSA-N 457.340 3.802 0 1 JHAF C[C@H]1C[C@H](C)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 587799878 ZOBCGUPKKXKXNI-JUPMKNQCSA-N 495.433 3.804 0 1 JHAF Cn1cc([C@@]2(c3ccccc3F)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1C=O 962646037 WADYLLFQVZUQOX-IFMALSPDSA-N 462.399 3.766 0 1 JHAF COc1ccc([C@H]2Oc3ccc(C)cc3C(=O)[C@@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)c(OC)c1 962901678 RNVHANQZSIDAKV-MAFNXUKGSA-N 477.488 3.962 0 1 JHAF COc1ccc([C@@H]2Nc3ccccc3C(=O)[C@]23N[C@H](C(=O)O)Cc2cc(C)c(O)cc23)cc1OC 963511757 VADIPOIUPNQDMB-IUGBQFMMSA-N 474.513 3.562 0 1 JHAF COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2OCc2cn(C[C@H](C)O)nn2)n1 1857764461 CIRZCGJKHAGDMU-HNNXBMFYSA-N 457.490 3.721 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](C2=CN[C@@H](N)C=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356832271 JUGUAISINNCUOM-YVAZPRMJSA-N 462.546 3.863 0 1 JHAF COc1ccc(-n2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3c2=O)c(OC)c1 2943023 IWPXAEQBCCKSQK-UHFFFAOYSA-N 488.519 3.504 0 3 JHAF Clc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1 197912274 KACBDTJKYGZZRI-UHFFFAOYSA-N 466.958 3.855 0 3 JHAF CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 2488298 PYECGUHBQROWMO-QHCPKHFHSA-N 483.584 3.909 0 1 JHAF Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2 11971260 WEMAYYNTSNCHID-OAQYLSRUSA-N 450.583 3.867 0 1 JHAF CC(C)[C@H](C(=O)NCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958812 KPYFCOVUBOGSPC-AJTFRIOCSA-N 458.562 3.587 0 1 JHAF biogenic CCO/C(O)=C1\C(COC[C@](C)(O)CO)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 26480262 HZQOMUFDPLLZFN-ICZBMXHDSA-N 488.364 3.545 0 1 JHAF O=C(O)Cc1cc(=O)n(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc12 29128434 RHMFIJIAVXUVPF-UHFFFAOYSA-N 481.512 3.565 0 1 JHAF CC[C@@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 29134485 TVSAIJHIWGSNAM-XGPUAACZSA-N 479.665 3.943 0 1 JHAF CO[C@]12C=C[C@@]3(C[C@]14CCC(C)(C)[C@H]4O)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5 29211226 ZKAKTJKHXAIHBA-MZRUHQGHSA-N 463.618 3.944 0 1 JHAF CCc1cnc(N2CCN(C(=O)c3ccc(CNc4ncnc5ccccc45)cc3)CC2)nc1 71282375 VXOJHOONVIFLGA-UHFFFAOYSA-N 453.550 3.557 0 1 JHAF O=S(=O)(c1ccc(Cl)cc1)N1CCN([C@H](c2ccc(Cl)cc2)c2cncnc2)CC1 72103812 UYTWBOUCMRZPFA-OAQYLSRUSA-N 463.390 3.879 0 1 JHAF COc1ccc(Cc2nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c3c(C)noc23)cc1 84596850 UERBDHSITOFBTA-UHFFFAOYSA-N 460.519 3.936 0 1 JHAF CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc21 84709879 RLDIJFHXXAQFAJ-CMLPYJLWSA-N 496.999 3.659 0 1 JHAF CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C[C@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]123 85932313 WFSYATBEJTUDQA-JOJQLTJFSA-N 493.644 3.882 0 1 JHAF in-man COc1ccc(CN2C[C@@H](C)[C@@H](OC)CN(C)C(=O)c3cc(NC(C)=O)ccc3OC[C@@H]2C)cc1 95687893 YPXUOJNSWLIKBH-MVYHEMRASA-N 483.609 3.660 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(C)C[C@@H]1C 95687945 NCPASTZVHAAAHX-QQMNAOGKSA-N 472.561 3.906 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CC1CC1)[C@H](C)CO2 95691198 MQBPYFVBIBWVKN-PMAPCBKXSA-N 473.614 3.558 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1ccncc1 95700727 FBZSRCRYTKQNEL-MHPIHPPYSA-N 478.568 3.635 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@@H]1CN(C)CC1CC1 95834866 BQPWSNDAGMLJHB-KHCICDEESA-N 471.642 3.767 0 1 JHAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)[C@H]2N1Cc1ccccc1 95879435 DKBDSWALLGDVDG-OEUUXDMQSA-N 495.623 3.630 0 1 JHAF C[C@@H](Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21)c1ccccc1 101007565 FWPOEHQMYGFYCF-OAHLLOKOSA-N 460.515 3.573 0 1 JHAF CC1(OC(=O)N2C[C@H]3COC[C@@H](C2)[C@@H]3Oc2ncnc(Nc3c(F)cccc3F)c2F)CC1 148986174 WPBWQZUJTCIISQ-MCBXIFIFSA-N 464.444 3.652 0 1 JHAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166799916 RKAMOJQAMJEQRX-UHFFFAOYSA-N 486.594 3.803 0 1 JHAF CSc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1 200530357 CZLXUMOXYGNOSM-UHFFFAOYSA-N 474.970 3.683 0 1 JHAF COc1cc(C(C)C)c(Oc2cnc(NC(=O)[C@@H](N)C(C)C)nc2N)cc1I 202440472 DNKPFARKQSHTOR-INIZCTEOSA-N 499.353 3.510 0 1 JHAF CCOC(=O)c1c(C(=O)OCC)c2cccc(C)n2c1C(=O)c1cc(OC)c(OC)c(OC)c1 299819353 BSLMHMVAHFZDBL-UHFFFAOYSA-N 469.490 3.858 0 1 JHAF COc1cnc2ccc(=O)n(CCN3CCC([C@H]4C(=O)Nc5ccc(Cl)cc54)CC3)c2c1 299834204 QRHUUTCZBOIWPZ-HSZRJFAPSA-N 452.942 3.506 0 1 JHAF N[C@](CO)(CCc1ccc(-c2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1)COP(=O)(O)O 299836947 OURWRKRFAJCZAV-FQEVSTJZSA-N 486.383 3.759 0 1 JHAF CC(C)Oc1cc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2cc1Br 586941942 FMMVDOCOAOMRMC-UHFFFAOYSA-N 473.780 3.682 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cnc(N)nc3-c3ccccc3Cl)[nH]c2c1 587060697 MKIYHQHIDPZXJL-UHFFFAOYSA-N 456.959 3.953 0 1 JHAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(I)cc2[nH]1 587182485 PWEOKHWVPPQQDN-QMMMGPOBSA-N 478.075 3.886 0 1 JHAF CC1CCN(S(=O)(=O)c2ccc(C(=O)c3c(CO)oc4cc(Br)cnc34)cc2)CC1 587276975 XYGYBRHYYXGPFK-UHFFFAOYSA-N 493.379 3.734 0 1 JHAF CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587341542 JQPVFRCTSUOFHP-XRWSKCOISA-N 464.493 3.953 0 1 JHAF C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587370869 YKKBZPCDFSHLQT-AHWVRZQESA-N 497.544 3.827 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587378879 WRVYCBXGZKDBBN-YBXDKENTSA-N 495.528 3.912 0 1 JHAF COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)([C@@H](C)N1C(=O)CCC1=O)[C@@H](C2)C3=O 587418293 OMZBUPQYCFPRBD-PPQMZZLJSA-N 470.319 3.638 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589739 QJXAGLWXUSHESN-GJZUVCINSA-N 457.438 3.863 0 1 JHAF CCN1CCN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1 653864045 LOVUHVWQSNBKMI-UHFFFAOYSA-N 491.372 3.808 0 1 JHAF COC(=O)[C@H](Oc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccc1OC)c1ccccc1 962906702 QUWUQBJBIPCLIV-WDJPJFJCSA-N 465.477 3.816 0 1 JHAF Cc1cc(Br)c2c(c1)[C@]1(C(=O)N2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963141721 JZWHRSHPCNWJRJ-ZUOKHONESA-N 494.367 3.656 0 1 JHAF CNS(=O)(=O)c1cccc([C@@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1 963841415 NTXISXLQFHXKIQ-XMSQKQJNSA-N 474.579 3.629 0 1 JHAF CN(C)C(=O)c1ccc(N(Cc2cnc(Br)s2)C(=O)c2ccc(O)cc2O)cc1 1857554208 VJSMYBWGSKJUEL-UHFFFAOYSA-N 476.352 3.866 0 1 JHAF CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCOCC3)n2c1 1857770126 KLJLXDGDXSJCRA-UHFFFAOYSA-N 455.367 3.512 0 1 JHAF COc1ccc(CCNC(=O)Nc2nc([C@@H](N)COCc3ccccc3)cs2)cc1OC 61907321 CEPJQXFFBGPGCF-SFHVURJKSA-N 456.568 3.741 0 3 JHAF 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COc1cc([C@@H]2CC(=O)O[C@H](C[C@H](CCc3cc(OC)c(O)c(OC)c3)OC(C)=O)C2)ccc1O 85493359 LPMLFOGPKWOZRU-UFYCRDLUSA-N 488.533 3.867 0 1 JHAF biogenic,in-vitro NCCC[C@H](N[C@@H](CCc1ccccc1)CNC(=O)Nc1ccccc1)C(=O)NCc1ccccc1 95564701 PDWDFBLIXZBMKI-SVBPBHIXSA-N 487.648 3.823 0 1 JHAF COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@H]2CO)cc1 95675383 YKQIDJUJSSSEIT-ACRUOGEOSA-N 496.391 3.852 0 1 JHAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C 95688730 UMCPMTYKFZLTFT-RHGYRFJNSA-N 499.583 3.821 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3F)cc2OC[C@H](C)N(C)C[C@@H]1C 95690459 FSOYZNCORKLRQF-HKARXFIJSA-N 457.546 3.514 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1nccs1)[C@H](C)CO2 95692949 LLNFNSHBDLACGS-JBYIUTFZSA-N 488.654 3.888 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)CC1CC1 95727790 NXVHKURFMFTURR-AXHZCLLHSA-N 490.666 3.671 0 1 JHAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2N1Cc1ccccc1 95879436 DKBDSWALLGDVDG-KSXWREJKSA-N 495.623 3.630 0 1 JHAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(F)cc1)NC[C@H]1CCCO1 100705624 YEDMFTOOCVZOKG-MRXNPFEDSA-N 452.511 3.757 0 1 JHAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C[C@@H]2CCCO2)[C@H]1O5 100948948 WYNXSVPUCGXOSY-CNNHIGGPSA-N 489.612 3.952 0 1 JHAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2ccccc2)CCN1 114097546 GUFUVWGHMIOFRH-HSZRJFAPSA-N 472.029 3.960 0 1 JHAF C[C@@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1 144069190 YRBQMVLKROEXIB-CQSZACIVSA-N 472.471 3.803 0 1 JHAF O=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C[C@@H]1O 150059169 GZMOOCYTZMPTMH-BMIGLBTASA-N 485.821 3.808 0 1 JHAF COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(F)cc4)c3c(=O)[nH]2)c1 150308365 VZRVVPSBDIALQP-UHFFFAOYSA-N 453.495 3.779 0 1 JHAF CO[C@@H]1CC[C@@H](c2c(NC(=O)c3nc(-c4ccccc4F)sc3N)cnn2C)CC[C@H]1N 209926153 JEDVVRARJJKKAC-XGWLTEMNSA-N 458.563 3.517 0 1 JHAF O=C(NS(=O)(=O)N1CC(F)C1)c1cc(C2CC2)c(OCC2CCC(F)(F)CC2)cc1F 216244205 ZZYKDWBEVPUUJE-UHFFFAOYSA-N 464.481 3.536 0 1 JHAF C[C@@H]1CN(C(=O)c2cc(Cl)ccc2-n2nccn2)[C@H](Cc2cc(-c3ncccn3)ccc2F)CO1 222071964 SMVHMTBUOLIQMT-OXQOHEQNSA-N 492.942 3.989 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3C[C@H]4CC[C@H]3C4)c2)CC1 253733674 HBESBLSFMMMSSP-YCYYUTJKSA-N 469.576 3.641 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2c1 586923919 AJBHDYFVISYZRL-BUHFOSPRSA-N 469.544 3.817 0 1 JHAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(Br)c(Br)cc3[nH]2)c1 586938409 JKGNPNJJJNNGKS-UHFFFAOYSA-N 462.167 3.770 0 1 JHAF CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586988537 KWRRVDZOYMPCEP-AREMUKBSSA-N 460.486 3.989 0 1 JHAF C[C@]1(c2cccc(S(=O)(=O)N3CCOCC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587371152 ZYWYGYOBGBDXSY-AOYPEHQESA-N 497.544 3.827 0 1 JHAF CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587528048 WKLYBZILQLXDQJ-QHCPKHFHSA-N 472.589 3.730 0 1 JHAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553497 FNXGFBDJXDRFEC-NQIIRXRSSA-N 479.432 3.708 0 1 JHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@](c2ccc(CN3CCOCC3)cc2)(C2CC2)N1 962640688 WVJSLCSVAAGWQP-UPVQGACJSA-N 476.495 3.670 0 1 JHAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962694978 BZDZZODDRFYYJB-PTMPSMDGSA-N 455.404 3.806 0 1 JHAF CC(C)(C)OC(=O)N1CCN(CCOc2ccc([C@]3(C)NCCc4nc5ccccn5c43)cc2)CC1 962983128 AQKBFSJMFMOPSU-NDEPHWFRSA-N 491.636 3.675 0 1 JHAF O=C(O)[C@@H]1Cc2occc2[C@@H](c2cnc(O)nc2O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963186793 JWALWVUHBZITTC-GMAHTHKFSA-N 499.479 3.831 0 1 JHAF Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)C(C(=O)O)=CN(Cc2ccccc2)c2ccccc21 963488794 FTULMZSJNKIWLV-IDISGSTGSA-N 456.498 3.532 0 1 JHAF CCOc1ccc2c(c1)sc1nc(C(=O)NCc3cn(Cc4ccc(F)cc4)nn3)cn12 1772641748 RZSGYYYFFYKNFF-UHFFFAOYSA-N 450.499 3.657 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@]3(C)C2)c1 1772653742 UBYPLEYZBXWWJH-UPCLLVRISA-N 462.941 3.969 0 1 JHAF CCc1nc(-c2ccc(OCC[C@@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)cc2)no1 1857550432 XHXVFQDYIUEYNW-KRWDZBQOSA-N 450.543 3.844 0 1 JHAF Cc1ccc(-c2cn(Cc3cccc4ccccc34)nn2)cc1C(=O)NCCN1CCOCC1 1857593093 QQWFPULAMOJMNC-UHFFFAOYSA-N 455.562 3.517 0 1 JHAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)c3cccnc3)c2=O)c1F 1857629039 RZNDYXPFSXXEHB-OAQYLSRUSA-N 496.489 3.555 0 1 JHAF COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CCC(C)C)[C@@H]4CCC[C@H]([C@H]2[C@@H]1C)N34 2356296227 KQSYWPVAEARNIJ-YJQAJSGBSA-N 473.610 3.771 0 1 JHAF CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OCC=Cc4ccccc4)[C@@]12C)[C@@H]3OC(C)=O 2356337001 PRXSAUGKOVQAPK-PYAFEGPNSA-N 486.605 3.923 0 1 JHAF COc1ccc(C[C@H](COC(C)=O)C(=Cc2ccc3c(c2)OCO3)COC(C)=O)cc1OC 2356706685 QBKCYLIJKLGCQD-HXUWFJFHSA-N 456.491 3.801 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCN(CC)CC)c1 4041056 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C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@@H]1OCc1ccc(Cl)c(Cl)c1 72175882 MNVPSIWOEXVTDY-PTCKGGSZSA-N 494.379 3.900 0 1 JHAF COc1cccc(CNC(=O)[C@@H](NC(=O)c2coc(-c3ccc(C)cc3)n2)C(C)C)c1OC 82069971 WHCLIWWGOGSKQQ-NRFANRHFSA-N 451.523 3.738 0 1 JHAF CCNc1nc(N2CCCN(C(=O)c3nccc4ccccc34)CC2)nc2cc(OC)c(OC)cc12 82118861 FEEUFDCUXUQTRC-UHFFFAOYSA-N 486.576 3.980 0 1 JHAF COCCCNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143220 RYGPEIKDCGKPKF-QFBILLFUSA-N 472.586 3.926 0 1 JHAF COc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143834 XPGYYZAIXUFSJR-UHFFFAOYSA-N 492.532 3.650 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1 95569440 QZDUCWQYNARPKZ-UPRLRBBYSA-N 489.660 3.997 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1nccs1)C[C@H](C)[C@H](OC)CN(C)C2=O 95680990 YMXFMJSKABUNPZ-NPPFBWRTSA-N 488.654 3.888 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc2ncc(-c3ccccc3)cc2C1=O 95702382 YODDVNXLBGFBIC-SWYRRKHMSA-N 487.600 3.670 0 1 JHAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95900316 LHJCGFYIVQCPBG-FDGCKHTNSA-N 493.482 3.822 0 1 JHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2 101641425 VYUFUXRLJDFDIC-CLAROIROSA-N 460.405 3.663 0 1 JHAF CC[C@H]([C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)N(C)C 149218363 FNPLYOUROKYJMC-GTCCEBARSA-N 492.590 3.760 0 1 JHAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CC=C(c2ncc(C[C@H](O)CO)cc2Cl)CC1 169710881 DMTZGKUBPJHALY-KRWDZBQOSA-N 455.864 3.971 0 1 JHAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(C(C)C)C2=O 205465307 QYHWVKDNADRQQG-UHFFFAOYSA-N 480.586 3.711 0 1 JHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)C(=O)OC3CCCCC3)cc2[nH]1 230568167 MLSWKKYTSVUACC-QWXGXRTQSA-N 492.532 3.655 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299884881 UPOHNGRGWOVJHL-BWKHYTDRSA-N 486.956 3.826 0 1 JHAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cccc(I)c3[nH]2)cc1 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CN1CCN(c2ccc3[nH]c(-c4cc5cc(Br)c(O)cc5oc4=O)nc3c2)CC1 587000719 SXACQTSNKHTQDC-UHFFFAOYSA-N 455.312 3.556 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc(OC)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587725675 RDLBGVGVNSNOPC-WSVYEEACSA-N 468.294 3.911 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)NCC23CCN(C(=O)OC(C)(C)C)CC3)N1 587764047 BOTLJKUEEBVPQY-LFVRLGFBSA-N 496.421 3.855 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc(OC)cc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810852 YBGOXXZMQOVNLM-AMXDTQDGSA-N 480.330 3.781 0 1 JHAF Cc1nc(NCCCC(=O)O)sc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587852419 KXHWVJRIFFYWSJ-GIGQVBGESA-N 456.381 4.428 0 1 JHAF CC(=O)n1nc(N2C(=O)C=C([C@]3(C)c4ccsc4CCN3Cc3cccnc3)C2=O)c2ccccc21 963015587 UPWSVNACOYHDNR-MHZLTWQESA-N 497.580 3.926 0 1 JHAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)nc3ccccn23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772625932 IPMYNONQJGXRMY-CQSZACIVSA-N 463.929 3.552 0 1 JHAF CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857590869 VXLXZBFURAECAA-MRXNPFEDSA-N 465.500 3.729 0 1 JHAF CC1=C(CO)C(=O)O[C@H]([C@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 2356669058 LOHQECMUTAPWAC-YTSJASFLSA-N 468.590 3.561 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61926014 ODTNDBVLVMOZHT-HXUWFJFHSA-N 473.353 3.561 0 3 JHAF CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 789262 PDPWHARJPVBOBB-NRFANRHFSA-N 486.682 3.734 0 1 JHAF O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cc2ccccc2o1 1817904 LVAYFGCBGZQRPH-PKTZIBPZSA-N 480.948 3.760 0 1 JHAF O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1c2c(c3cc(Cl)ccc31)CCCC2)C(=O)O 13781095 WITFDSOZXWEUOT-MWTRTKDXSA-N 451.947 3.775 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1 28822901 LWBKTNMGKROONT-LEWJYISDSA-N 450.926 3.964 0 1 JHAF CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2[C@H](c2ccc(S(C)(=O)=O)cc2)C1 28893163 QRFMINZAYREUQJ-VWLOTQADSA-N 460.615 3.870 0 1 JHAF C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CCCCC5)cs4)cc3c21 28902396 WIVODQGHXOFCFL-GFCCVEGCSA-N 451.552 3.786 0 1 JHAF CCCCCOc1ccc(-c2ccc(OC[C@@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1 29330379 FQCGONNCIXUVIT-OAQYLSRUSA-N 483.565 3.848 0 1 JHAF COc1nc2c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c(Cl)cnc2cc1F 45201142 QQVWMPSRDRAOSY-UHFFFAOYSA-N 499.974 3.559 0 1 JHAF CC(C)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1 68201494 XVVBHKGQHJECBA-UHFFFAOYSA-N 476.629 3.917 0 1 JHAF COc1ccc(Oc2nc(NCC(C)(C)CO)nc(N(C)CCc3ccc(OC)c(OC)c3)n2)cc1 82067266 FMDCLCOSKBAVKP-UHFFFAOYSA-N 497.596 3.799 0 1 JHAF COc1cc2nc(N3CCN(C(=O)c4ccoc4)CC3)nc(NCc3ccccc3)c2cc1OC 82118301 HMCGZNCVCWZMII-UHFFFAOYSA-N 473.533 3.815 0 1 JHAF COc1cc2nc(NCCCN(C)c3ccccc3)nc(NCCCN3CCOCC3)c2cc1OC 82136398 JBZYDRHAKNJAFF-UHFFFAOYSA-N 494.640 3.720 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 82181078 CZANOXDILKRGTJ-QNWVGRARSA-N 485.625 3.942 0 1 JHAF CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1 95583497 CODZFMVGMOWYBR-UHFFFAOYSA-N 490.994 3.942 0 1 JHAF C[C@H]1CN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@H](C)c3ccccc3)cc2)CCN1 95589846 VAMKPTFNPAHMFG-BWAIROOZSA-N 486.660 3.538 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95691036 OXTPNGYEOOIGNP-UMEGOILYSA-N 482.625 3.826 0 1 JHAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCCCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95906036 VUQPFCOJAYMMRA-SLFFLAALSA-N 457.398 3.718 0 1 JHAF CC(C)(C)c1cc(Nc2nc(N3CCC[C@@]3(C)C(=O)C[C@H]3CCCNC3)nn3cccc23)n[nH]1 96177849 JHAOOZKWILHRGK-NSYGIPOTSA-N 464.618 3.811 0 1 JHAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C 101512892 CXWYFIYZAZBQGQ-IDLUQWPUSA-N 479.617 3.733 0 1 JHAF Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)ccc1[N+](=O)[O-] 146254440 ICSQPDLXYOKXPD-UHFFFAOYSA-N 451.878 3.597 0 1 JHAF CN1CCN(Cc2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6ccncc6)cc5c43)cc2)CC1 169354046 KXQLWURUBXYPQJ-UHFFFAOYSA-N 464.573 3.687 0 1 JHAF COc1cccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)c1OC 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Cc1cc(Br)cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc12 586947094 SCUMDZSEQBZISJ-HNNXBMFYSA-N 450.358 3.758 0 1 JHAF C[C@H](O)c1ncc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)s1 587020614 ACNJTDFPIBMGLC-NSHDSACASA-N 487.524 3.663 0 1 JHAF Cc1ccc2c3c(cc(CCCCN4C(=O)[C@@H]5[C@H](N=CN5C)N(C)C4=O)nc13)-c1ccccc1C2=O 587098802 WCNRIVQWAZFZOP-AZGAKELHSA-N 481.556 3.640 0 1 JHAF COc1ccc(N2N=C(C(=O)O)[C@]3(CC2=O)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587334040 DKVYFGWACQBFGY-BKMJKUGQSA-N 490.443 3.515 0 1 JHAF CCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@@]34CC(=O)c3cc(C)cc(N)c3O4)OC2=O)cc1 587401217 UFIIGMQESSVSNI-PHPOKGTFSA-N 494.544 3.747 0 1 JHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1c(O)cc(O)cc1O[C@@]2(O)Cc1ccc(O)cc1 587530219 BNGNVSYGALCXRG-SVBPBHIXSA-N 460.482 3.867 0 1 JHAF CS(=O)(=O)C[C@]1(c2cncc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587531073 IGRMZKYWJVXOSM-FQEVSTJZSA-N 450.354 3.628 0 1 JHAF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595192 JUNQTBJSULUZOX-KDYSTLNUSA-N 476.481 3.992 0 1 JHAF COc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587843392 ZHNIMRMTZYFKEQ-AWEZNQCLSA-N 483.403 3.811 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc12 587844386 NPUVHWZBMKBAHK-BGFJZZDESA-N 493.402 3.625 0 1 JHAF CNC(=O)[C@H](C)Oc1ccc(Br)cc1[C@@H]1c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962636366 SADFFVCHKGUDMY-QLEMLULZSA-N 477.399 3.945 0 1 JHAF C[C@]1(c2cccc(OCc3cc(C(=O)O)no3)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962769692 SYFGKCNJPXZVOR-PGRDOPGGSA-N 460.408 3.861 0 1 JHAF Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963237309 XLKNJMUHNGAIGN-RPBOFIJWSA-N 464.529 3.818 0 1 JHAF N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(Cc4ccccc4)n32)C1)Cc1cc(F)c(F)cc1F 1772616893 OKUNCTNHBMGBKA-GEQKSPFYSA-N 483.538 3.582 0 1 JHAF Cc1ccc(C(=O)Nc2cc3nnc(C)n3c(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1 1857571106 GZOAJSWQULWXOA-SFHVURJKSA-N 489.624 3.525 0 1 JHAF CC(C)OC(=O)[C@H](C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1 1857610558 DKJHFFDOXJXNMU-MSOLQXFVSA-N 483.590 3.692 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)C3CCN(C(C)=O)CC3)C=C2C)cc1 2356312142 CRCNEXVHOMGYGC-OHSXHVKISA-N 497.680 3.931 0 1 JHAF O=C(O)CCCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=CC1(COc2cccc(Cl)c2)OCCO1 2356543433 RWTBSBMVEFAIJX-CBPXPLCBSA-N 466.958 3.577 0 1 JHAF CC=C(C)C(=O)OC[C@](O)(COC(=O)[C@@H](C)CC)c1ccc(COC(=O)[C@H](C)CC)cc1O 2356741027 DJSPEHXVLALPGQ-QDKQFYOWSA-N 464.555 3.768 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccc(C)cc2)C1=O 61921192 DBCHMIZHIDHKAF-PIXQIBFHSA-N 499.533 3.841 0 3 JHAF CNC[C@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 61947846 FXDXYRRSNQUVQL-PNLZDCPESA-N 494.617 3.502 0 3 JHAF CC(=O)OC[C@]1(C)[C@H](OC(C)=O)C(=O)C[C@@]2(C)[C@@H]1CC[C@]1(COC(C)=O)c3cocc3CC[C@@H]12 14714221 DROVIZCBNUEQBB-HGJFOVQVSA-N 474.550 3.533 0 1 JHAF biogenic CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@@H]3[C@@H](C)[C@@H](O)O[C@@]3(O)C=C12 26402161 VUBFFVCJUJKTKT-BDMQCYKASA-N 450.572 3.791 0 1 JHAF COc1cc2oc(=O)cc(COC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c2cc1OC 26402989 KWOYVRBRKFIOOZ-VOTSOKGWSA-N 456.447 3.593 0 1 JHAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)CCC(=O)O)cc1 27872122 ZXFCOVHRKIMKGM-HSZRJFAPSA-N 452.507 3.997 0 1 JHAF Cc1ccccc1CNc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC2(C3)OCCO2)n1 28333211 DXRJUQCQQVUDKI-UHFFFAOYSA-N 473.508 3.590 0 1 JHAF CNC(=O)[C@H](NC(=O)[C@H](CCc1ccccc1)C[P@](=O)(O)Cc1ccccc1)C(C)(C)C 28761998 ROFAQOFULLWONA-YADHBBJMSA-N 458.539 3.983 0 1 JHAF COc1ccc(CCCCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC 29319341 IKGOCXKQZVVVOS-UHFFFAOYSA-N 484.637 3.993 0 1 JHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Nc2ccccc2)c(F)c1 70463360 OBQZKTHLYMINJK-NRFANRHFSA-N 482.537 3.775 0 1 JHAF Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N(CC(C)C)CC(C)C)c1 82147563 CBGCPRAXDJEATF-OAQYLSRUSA-N 451.615 3.908 0 1 JHAF CC(C)Oc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1 84711830 VNZHZFJLBHXDBU-UHFFFAOYSA-N 463.538 3.791 0 1 JHAF CC(C)SC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1 95577929 DZGOEXQGQAVUPK-UHFFFAOYSA-N 494.614 3.818 0 1 JHAF O=C(O[C@@H]1CCSc2ccc(Br)cc21)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12 95579711 OPUJSFZMYKHRTH-CBGDNZLLSA-N 459.365 3.781 0 1 JHAF O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95605148 UHIUXPJNALEJNF-TWJOJJKGSA-N 492.547 3.963 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCCCC1)O2 95862476 VJBUGJFZXIHAGL-OHUGHZGNSA-N 488.673 3.949 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C)C[C@@H]1C 95864608 TWRINNICIVDVHY-QQMNAOGKSA-N 457.546 3.514 0 1 JHAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H]1C 95864897 LACBMNRHJVAXIP-RZQQEMMASA-N 473.536 3.794 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4cccnc4)cc2)[C@@H]3CO)c1 95873772 GPZRUKFNYIBIIW-PVHODMMVSA-N 477.630 3.670 0 1 JHAF C/C=C(\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@@]12C 100777278 LRRBQWHWKJDDAW-ZMXWTOSBSA-N 492.697 3.700 0 1 JHAF endogenous,in-man O=S(=O)(c1ccc(Cl)c(NC2=NN=C(c3c[nH]c4ccccc34)CS2)c1)N1CCOCC1 102415822 YIZXNSJGRYTBDY-UHFFFAOYSA-N 490.010 3.761 0 1 JHAF CC(C)[C@H]1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CCN1 118241169 LVJPLDQUBMPWQX-WOJBJXKFSA-N 469.540 3.811 0 1 JHAF C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(C(=O)O)[nH]n1)C(=O)O 143538254 MIAHQIQESNFCRN-ACJLOTCBSA-N 455.898 3.880 0 1 JHAF O=C(NCc1ccccc1OC(F)(F)F)N1CC2(CCN2S(=O)(=O)c2ccc(Cl)cc2)C1 205433167 GKSVVXCNQPVJAL-UHFFFAOYSA-N 489.903 3.597 0 1 JHAF COc1cc(OC)cc(N(CCC(=O)N(C)OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 222882674 YZFIDVOGSPMNRW-UHFFFAOYSA-N 476.537 3.596 0 1 JHAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ccc(N)nc34)cc2)CC1 224383004 HIMQAKSURWHZHD-UHFFFAOYSA-N 482.606 3.631 0 1 JHAF Nc1nccc(-c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)n1 299850586 BSHRCYPHAZJIAU-UHFFFAOYSA-N 476.299 3.522 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCC(=O)c5ccc(N)cc5)[nH]c4c3)cc2)CC1 587251640 KRGSBNNVULQQPK-UHFFFAOYSA-N 496.615 3.960 0 1 JHAF COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587340400 SNHGOWYLGAKAMS-NNPDTBDGSA-N 471.481 3.811 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCCN3CCOCC3)c(Br)c1)O2 587376215 IFOVAXXQKSJGTR-OAQYLSRUSA-N 461.356 3.757 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N(c3cccc(Cl)c3)N=C2C(=O)O)N1 587705202 XOEJMXQRHNFIFS-FVINQWEUSA-N 480.721 3.849 0 1 JHAF C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(C)C[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1 618013375 QUCBZMIVOCXREK-CFKGEZKQSA-N 452.624 3.701 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@]21N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962701910 HDKIBIQGTLQZFK-SPJRCIOESA-N 458.452 3.916 0 1 JHAF Cn1cccc1[C@@]1(C(=O)Nc2ccc(F)c(F)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962982331 WZFNOSCZROBVIL-OPAMFIHVSA-N 481.833 3.716 0 1 JHAF COc1cccc([C@@]2(c3cnccc3C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1OC 963224439 CCFIIDWZCZSAMC-KCWPFWIISA-N 455.514 3.846 0 1 JHAF Cc1cc2c(cc1O)[C@@H](c1ccc(-c3cnc4ccc(NC5CCOCC5)nn34)cc1)N[C@H](C(=O)O)C2 963529297 WTYGYPVPWNIDLE-WXVAWEFUSA-N 499.571 3.690 0 1 JHAF COc1ccc(-c2ccc3ncnc(Nc4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C(N)=O 1772606773 JTFMGTUUHUZTMX-UHFFFAOYSA-N 496.571 3.536 0 1 JHAF CCO[P@@]1(=O)NC(C2=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(C(N)=O)cc21 1772634777 WSAPCSIKSUQMFB-TYFQNXAESA-N 490.541 3.779 0 1 JHAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)[C@@H](C)C(=O)O)cc3)n(C)c2c1 1857608784 IFVQPYRGIVRUCB-KGLIPLIRSA-N 462.955 3.878 0 1 JHAF O=C(NCc1ccc(OCc2cn(-c3ccccc3)nn2)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1 1911570386 BPRYOAJAFDIWSF-SANMLTNESA-N 481.556 3.654 0 1 JHAF C[C@@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C 2356418191 BXOOMEVXQLFLRI-LRMYEODWSA-N 474.638 3.559 0 1 JHAF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356531655 HSLMICUZTNTHMQ-MXUDSESYSA-N 466.703 3.742 0 1 JHAF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C(=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1[C@H](C)[C@@H]1NC[C@@H](C)C[C@H]1O 2356557337 KOJVZJIMHQWOHG-IZPSYAOOSA-N 489.697 3.722 0 1 JHAF CC(C)(C)n1nnnc1[C@H](CCc1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72135902 BVSUBGQVBISKNS-QHCPKHFHSA-N 473.625 3.531 0 3 JHAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NC[C@@H](O)CC 770396 WZSFPQCNJGLDMY-UQIDSAAFSA-N 479.346 3.966 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)cc2)CC1 13526173 PZTFOAIQGVVNAX-UHFFFAOYSA-N 493.389 3.632 0 1 JHAF CC(=O)Nc1ccc(CCC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1 13606611 RMQZNTDRZMBPRP-AREMUKBSSA-N 454.530 3.534 0 1 JHAF O=C(Cc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 13832118 WYEAQHLYRCMOEH-NRFANRHFSA-N 474.432 3.914 0 1 JHAF CC(=O)c1ccccc1-c1cc([C@H](CC(=O)O)C(=O)O)cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O 14957087 PEBAPLZXXYWDMC-KRWDZBQOSA-N 486.484 3.732 0 1 JHAF CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=O)C(c1ccccc1)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]21 17187675 MOXSXHMCWBNCEC-NYNYZPKWSA-N 454.519 3.758 0 1 JHAF COc1cc2c(cc1OC)CN(C(=O)CCN1CCC(CCOc3ccc4c(c3)OCO4)CC1)CC2 26822934 ZAWDUYBNOKJZLZ-UHFFFAOYSA-N 496.604 3.888 0 1 JHAF COC(=O)CCCC=C(c1cc(C)c2oc(=O)n(C)c2c1)c1cc(C)c2oc(=O)n(C)c2c1 29129015 CATNUJXGJPRXGC-UHFFFAOYSA-N 450.491 3.968 0 1 JHAF O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccco2)c(O)c1 40918950 LSLNBGJNQZNLSY-BOPFTXTBSA-N 486.265 3.658 0 1 JHAF O=C(NCCCN1CCCC1=O)c1cnc(N2CCC(Oc3ccccc3)CC2)c(Cl)c1 45211391 YXBBCFFBUVFVKC-UHFFFAOYSA-N 456.974 3.525 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4cc(F)cc(F)c4)CC3)c2c1 45228827 PVNBYTCUJXJQFD-VWLOTQADSA-N 457.521 3.688 0 1 JHAF Cc1ccc(CNC(=O)[C@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)c(N2CCC(C)CC2)n1 60328843 HKTGAGXOSDTCRV-QGZVFWFLSA-N 462.591 3.557 0 1 JHAF O=C(NCc1ccccc1F)[C@@H](CCO)N1CCN(C(c2ccccc2)c2ccccc2)CC1 66104115 VJJWUYSAUQFMFX-AREMUKBSSA-N 461.581 3.600 0 1 JHAF O=C(Cc1csc(-c2ccc(OCCN3CCOCC3)cc2)n1)NCc1ccc(F)cc1 72142344 QWGZPKRIMIDWOK-UHFFFAOYSA-N 455.555 3.519 0 1 JHAF CCc1cc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)ccc1NC(=O)c1ccc(N)cc1 73169116 JZGKEWVIEYHFAD-JOCHJYFZSA-N 464.547 3.539 0 1 JHAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2OC)[C@@H](CO)N3C)c1 95602665 IZBKIWUTGPYNIA-GNMGOMLTSA-N 494.613 3.933 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 95699767 SBQZUFPLSSRFQX-GGUMNFRJSA-N 481.568 3.780 0 1 JHAF CCCNC(=O)N1CCC2(CC1)CN(Cc1ccccn1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95867800 GCFGKWSXVSFDQR-DEOSSOPVSA-N 491.636 3.584 0 1 JHAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)NCC1CCCCC1 95887350 UWGYAIIPASVTSB-NEWJYFPISA-N 465.034 3.536 0 1 JHAF COc1ccc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 96907443 NFZPQSVNLVXUOS-GOSISDBHSA-N 472.505 3.578 0 1 JHAF CC(C)Cn1c(NC(=O)c2ccccc2)nc2cc(C(=O)NC[C@H]3CC[C@H](C(N)=O)CC3)ccc21 105223443 VYUKBQDIOFADDJ-KDURUIRLSA-N 475.593 3.966 0 1 JHAF COc1c([C@H](C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1 168456308 MRVUSKQUDBSIOO-LBPRGKRZSA-N 472.958 3.962 0 1 JHAF C[C@@H]1C(=O)C[C@H](c2ccc(F)cc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccc(Cl)cc1 169352124 KMFWKBDAOVAKFG-SEIFXHLTSA-N 457.977 3.946 0 1 JHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1 169707150 JJNMOSMRDKNKHV-CQSZACIVSA-N 462.403 3.694 0 1 JHAF COc1cc(/C=C/C(=O)NCCCCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 221125008 AGLQRTOPUJABNZ-UTLPMFLDSA-N 468.550 3.634 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2C[C@@H](F)[C@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 221546361 HHALZMAKFSSPFQ-UEXGIBASSA-N 490.457 3.685 0 1 JHAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCC(C)(C)Sc3ccccc32)CC1 254115022 LBCGOKCFNVYPDW-WGSAOQKQSA-N 467.701 3.770 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299887206 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COc1cc2c(cc1OC)[C@H](c1cc(Cl)ccc1OCC(=O)NC[C@@H]1CCCO1)N(C)[C@@H](C)C2 962634177 QBURYJWOFJTFEP-DOUBQNQPSA-N 489.012 3.997 0 1 JHAF Nc1c([C@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)cnn1-c1ccc(F)cc1 962894233 HXLMHEMPUCKXCY-OFVILXPXSA-N 464.447 3.763 0 1 JHAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(NCC3CC(C(C)(C)O)C3)c2cn1)c1ccccc1 1772641070 SDKRTYBHKGRDES-MKJPBZQASA-N 452.559 3.676 0 1 JHAF CN1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O 1772643640 QPFNXFHQWKPHCC-NPMXOYFQSA-N 496.970 3.923 0 1 JHAF CCCCNC(=O)/C=C/c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2 1857586451 UNFXVPRUJJABFA-BQYQJAHWSA-N 485.489 3.544 0 1 JHAF CN(C)c1nc(NC(=O)c2ccccc2)sc1C(=O)c1c[nH]c(=N)n1-c1ccc(Cl)cc1 1857773523 XUUPIQPJPCUEKX-UHFFFAOYSA-N 466.954 3.944 0 1 JHAF CC(=O)OC[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@@H]12)C[C@]4(O)COC(=O)C(C)C 2356489100 JRVDZOPVESPLJF-BYJSKQONSA-N 464.599 3.957 0 1 JHAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(F)cc2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356621695 NGIQUXFJMWSAGI-WZYRSQIMSA-N 475.486 3.992 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)C/C=C/c1ccccc1 61907307 JFHWBBWKLXKONS-FNNXTJRKSA-N 480.508 3.746 0 3 JHAF O=C(NCc1ccccc1)[C@H](c1ccc(-c2ccccc2)cc1)N1CCN(CCN2CCOCC2)CC1 95569491 PBMBUIDJTRSCSO-PMERELPUSA-N 498.671 3.661 0 3 JHAF COCCCNC(=O)C[C@@H]1C(=O)N(CCc2ccc(Cl)cc2)C2=CCCCC[C@]21C(=O)OC 203472264 CVKBOTGNNZNBDV-CJFMBICVSA-N 477.001 3.501 0 3 JHAF COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1 602733 VHPMRGRQOUULNW-UHFFFAOYSA-N 462.531 3.756 0 1 JHAF COc1ccccc1[C@H]1CN(CC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)Cc2ccccc2O1 12049054 FJJKTGJZVQQJJV-XRKRLSELSA-N 487.600 3.998 0 1 JHAF CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1CC(F)(F)F 13553483 KFEMTAUJMSZDJK-CQSZACIVSA-N 461.820 3.950 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)c2c(ccc3c(=O)cc(C)oc23)OC1(C)C 28371587 REBOPZZNQOYSBZ-VCKVZLKQSA-N 498.528 3.910 0 1 JHAF COc1cc(Br)cc(C(=O)NCCCCN2CCc3cc4c(cc3C2)OCO4)c1OC 28882520 RAWDJCRZPSHTRI-UHFFFAOYSA-N 491.382 3.763 0 1 JHAF N=C(N)NCCC[C@@H](NC(=O)c1cccc2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1 38149866 OUYFLSCDSYFMQF-OAQYLSRUSA-N 485.510 3.537 0 1 JHAF C=CCN(C)C(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553689 FTOYPXRNTOBEGJ-WDOULJOOSA-N 470.639 3.732 0 1 JHAF biogenic O=C(NCc1ccc(F)cc1)[C@@H](CCO)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 66102489 UKBYZVDSDOSKFO-AREMUKBSSA-N 497.561 3.878 0 1 JHAF C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82208607 VCGMYXIKMZLWEO-OPHFCASCSA-N 464.610 3.794 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95702287 XHAFUOMMLFRIKJ-IMWIBFENSA-N 490.666 3.671 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2 95891545 IBEVGECSBYGHQL-KWOQKUFVSA-N 497.567 3.507 0 1 JHAF CCn1nc(-c2ccccc2)c2cc(C(=O)N[C@H](C)CN3CCN(c4ncccn4)CC3)sc21 96900084 QQNPMGDBNUSVCE-GOSISDBHSA-N 475.622 3.515 0 1 JHAF COC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(Br)cc2)c1C(=O)OC 96928597 LFCAHWOYYSOGCG-UHFFFAOYSA-N 483.274 3.981 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1 104634894 KRURCFWJFXRIAL-VIOAAEAISA-N 450.579 3.507 0 1 JHAF O=C(N[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1 114340388 DTCPPZDEDPLHNA-TZIWHRDSSA-N 475.511 3.870 0 1 JHAF O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1 114602028 JYPDEXJCUSDKRF-UHFFFAOYSA-N 470.620 3.923 0 1 JHAF CNCCNc1cc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)ccn1 117318073 IOHPWFGMQYIHOU-UHFFFAOYSA-N 483.425 3.838 0 1 JHAF O=C(Cc1ccccc1)Nc1nnc(CCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 169697771 COSPOTYTNSRZGK-UHFFFAOYSA-N 478.603 3.927 0 1 JHAF COc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1 220799021 CLXUTTCVUYWIGF-UHFFFAOYSA-N 489.532 3.567 0 1 JHAF O=S(=O)(c1ccc(Br)cc1)N1CCN(c2noc3cccc(Cl)c23)CC1 299820933 FERONGADQBRNHV-UHFFFAOYSA-N 456.749 3.755 0 1 JHAF O=S(=O)(Nc1ccccc1-c1nc2c(S)nc(S)nc2[nH]1)c1cc(F)ccc1F 587141419 RJGNQIQPVQHOAI-UHFFFAOYSA-N 451.505 3.676 0 1 JHAF Cc1cnc2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc2c1 587177459 XNBDMFHFKYCSBL-BETUJISGSA-N 479.535 3.630 0 1 JHAF CN1CCN(c2ccc3nc([C@]4(NC(=O)OC(C)(C)C)[C@H]5CCCO[C@@H]5C4(C)C)[nH]c3c2)CC1 587240346 TVXGOWKJAOXPII-RKVCDUFXSA-N 469.630 3.870 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569940 TVQRSPJWRPOGQH-BWKNWUBXSA-N 466.417 3.529 0 1 JHAF C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN(C)c4cc(F)cc(F)c4)c3o2)CCO1 653852842 VDJLCUIWYWCCEO-OAHLLOKOSA-N 471.504 3.635 0 1 JHAF CN1C(=O)C[C@H]2CN[C@](Cc3ccccc3)(c3c[nH]c(C(=O)N4CCSCC4)c3)c3cccc1c32 963036745 VGUBNCQJZAQXRB-WTYVLRPYSA-N 486.641 3.743 0 1 JHAF CN1C(=O)[C@@]2(c3cc(Cl)cc(Cl)c31)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963138222 HUESONRXMUEUDV-ZUOKHONESA-N 484.361 3.916 0 1 JHAF CCO[C@@H]1O[C@@H](OC)[C@@]2(C(=O)OC)CCC[C@@]13[C@H]1C[C@@]4(OCC)OC(=O)C=C4[C@H](C)[C@@H]1CC[C@H]32 1772586867 PEUMIJVFJCCQDO-RFVAPZSCSA-N 478.582 3.580 0 1 JHAF COc1cc(Cl)cnc1N1C[C@@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 1772637587 JVAMQXMYGZEAKW-LLVKDONJSA-N 452.945 3.920 0 1 JHAF CN(C)C[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCO1 1772643579 JNGDMLXDVDNWCJ-GOSISDBHSA-N 460.456 3.844 0 1 JHAF C[C@@H](C(=O)NC1CCC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1 1772655970 DXXYORLLQYJLIO-OXQOHEQNSA-N 489.016 3.710 0 1 JHAF CN1CCC(Cn2nc(-c3ccc4nc(OCC(F)(F)F)ccc4c3)c3c(N)ncnc32)CC1 1857551638 JSEHTBRCQXAZDC-UHFFFAOYSA-N 471.487 3.907 0 1 JHAF FC(F)(F)c1ccc(Nc2cc3nc(Nc4ccc(N5CCNCC5)cn4)[nH]c3cn2)cn1 1857615974 SKSDYESPNVIOQN-UHFFFAOYSA-N 455.448 3.664 0 1 JHAF CC(=O)N[C@@H](CSC(=S)NCCCCCP(=O)(OCC(C)C)OCC(C)C)C(=O)O 1857651829 UVOXJDDZYWLVPE-KRWDZBQOSA-N 484.621 3.892 0 1 JHAF Cn1cnnc1SCCc1nnc(SCC(=O)Nc2nc3ccc(Cl)cc3s2)o1 1857654255 IPXOVRCWPXIDQK-UHFFFAOYSA-N 467.989 3.527 0 1 JHAF CC1=C[C@H](CNC(=O)c2ccccn2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356301075 UVAPVEUTSADYMU-RBZQAINGSA-N 475.637 3.800 0 1 JHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=Nc3cccc(O)c3)[nH]c1[C@H]2CC(=O)NC1CCCC1 2356732171 BHIKRZLDOFGXJL-MRBNAHHJSA-N 499.677 3.879 0 1 JHAF CNC(=N)N[C@@H](CCCC(=O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1ccnc1 2356777109 MWRDFMTVJLQAAL-NRFANRHFSA-N 497.640 3.744 0 1 JHAF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356798124 OXDYHFKBTRRMEG-NFLQWZRJSA-N 464.687 3.950 0 1 JHAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)[C@H]1c1ccc(C(F)(F)F)cc1 61958783 UWGJVMZFDOWUFC-SFHVURJKSA-N 458.458 3.869 0 3 JHAF CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H]1[C@H](C)CC 64654172 WDLGKYPJKGZFBP-GPVRXJBBSA-N 495.760 3.848 0 3 JHAF Cc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O 3950526 CAINJQZABOHLSW-MRXNPFEDSA-N 463.987 3.856 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1OC 4054552 BYTUQECPRGOAKK-ZKYUUJBMSA-N 475.973 3.524 0 1 JHAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc(F)c(C(=N)N)c1 13442396 RUHPHRRRXKVZFX-FYJGNVAPSA-N 470.501 3.763 0 1 JHAF Nc1nc(-c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cn2nc(-c3ccco3)nc12 28526751 VSUCCGXUIGLIFT-UHFFFAOYSA-N 479.544 3.592 0 1 JHAF CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O)C1CCCCC1 28822300 UPTBAQYFWWXHPB-UHFFFAOYSA-N 453.568 3.630 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(C(=O)C(=O)N1CCCCC1)CC2 29124076 HYGLVAQAGWWHTL-QFIPXVFZSA-N 487.394 3.953 0 1 JHAF O=C(C[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccc(C(F)(F)F)cc1 29326901 MLJQASCYJBBOPM-CQSZACIVSA-N 482.256 3.987 0 1 JHAF CCN(CC)C(=O)CN(c1cc(C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1 40424453 XVLFGOHQYXKNSU-UHFFFAOYSA-N 454.976 3.729 0 1 JHAF O=C(NCCF)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1 45335697 HAGVHIKZYFOZND-UHFFFAOYSA-N 464.423 3.950 0 1 JHAF CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)COC2=O)cc1 45354338 HRYYRMWFRRSPFD-UHFFFAOYSA-N 492.513 3.690 0 1 JHAF COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(C(=O)N(C)C)cccc21 64513388 RUNCSQJVWARRSP-UHFFFAOYSA-N 480.584 3.607 0 1 JHAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)c(F)c4)CC4(N)CC4)CC3)c21 66260034 WDUQEQSHKQERBV-RDJZCZTQSA-N 490.048 3.966 0 1 JHAF Cc1cccc(CNC(=O)[C@H]2C[C@H](c3nc(C)no3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1 71333167 HNAYSIZFEZUKEC-VXKWHMMOSA-N 486.576 3.967 0 1 JHAF CCOC(=O)CN1CCN(c2nc(NCc3ccccc3Cl)c3cc(OC)c(OC)cc3n2)CC1 82131267 FKLSUPXEVIKNAQ-UHFFFAOYSA-N 499.999 3.598 0 1 JHAF CC(=O)NCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccccc2F)n1 82151466 ISQLXMIRGVMVEW-GEBXKSAFSA-N 453.562 3.631 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCO)cc1 82197417 UHCUWDFVTKTTAW-KHRYCDCWSA-N 464.606 3.551 0 1 JHAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCOCC(F)(F)F 95556733 WRMHMOIOLJMNFH-KRWDZBQOSA-N 476.373 3.977 0 1 JHAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO 95675720 VDBDKUPLXIXHLN-FFZOFVMBSA-N 483.462 3.695 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95868385 CHKBOEGZXMMFCS-RLSLOFABSA-N 497.640 3.619 0 1 JHAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95873586 VIHWZCDTBDDMNQ-DGWZTRNLSA-N 481.593 3.501 0 1 JHAF COc1cccc(-c2ccc(Oc3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)cc2)c1 103301466 HQABKOHNPIUBPY-XMMPIXPASA-N 473.462 3.886 0 1 JHAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)cc2F)CC1 104200008 SHGLEGDQDDHGTH-JTHBVZDNSA-N 493.410 3.978 0 1 JHAF O=C(Nc1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1 116600548 LOIJHPKFLPZTNE-VDISTLRHSA-N 459.409 3.761 0 1 JHAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1cccnc1OCCCO 169696657 HLEFLACIXPVUBB-YADHBBJMSA-N 462.502 3.601 0 1 JHAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCCCCc2ccccc2)C[C@@H]3[C@@H]1C5 194848533 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XMVUSCRYGHAPFQ-NVQXNPDNSA-N 462.454 3.780 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587762955 VWAHGFLJKXBTES-YLGBZRSBSA-N 471.367 3.748 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1 587767769 KSHNOCSVPWDTBK-LFVRLGFBSA-N 477.374 3.574 0 1 JHAF CCOC(=O)[C@@]1(c2ncc(Cl)n2C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962626495 BMEVPXFFYSSXKH-CPJSRVTESA-N 450.970 3.627 0 1 JHAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)s1 962642815 RFLUOYZYJOJXMW-SPLOXXLWSA-N 478.496 3.865 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1cc3c(cc1OCc1nc(C)no1)OCO3)N(C)[C@@H](C)C2 962644436 YAOBINPYIFWYGW-RKNYENMMSA-N 453.495 3.669 0 1 JHAF CNC(=O)COc1c(C)cc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1C 963171470 BIPSTBDJKSDUSO-MJGOQNOKSA-N 470.875 3.789 0 1 JHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@H]2CN(Cc3c[nH]c4ccc(Cl)cc34)C[C@@H]2C1 1857629881 HTHTZBDFQBOXDD-PWHSHALESA-N 461.997 3.763 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N1CCOCC1 770842 AUQBEVXIRPFLOL-UNMCSNQZSA-N 489.366 3.807 0 1 JHAF COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 2489299 VHCVZQBRPAHTQD-XXBNENTESA-N 459.631 3.778 0 1 JHAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nccs3)ccc(F)c12 3648945 QQURLZHUSRJSHG-UHFFFAOYSA-N 462.506 3.598 0 1 JHAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1cc(F)cc(F)c1)O2 14966309 KHZQOXQOUCGGGA-NRFANRHFSA-N 469.492 3.652 0 1 JHAF in-vivo C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2C(F)(F)F)CCN1 27524540 BPPWUNWAFXGHOR-JTQLQIEISA-N 485.384 3.923 0 1 JHAF COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H](NC(=O)c1ccccc1)c1cc(=O)c(OC)ccc12 27714610 UMXYWSBGBBCCPV-ZWSUVBHBSA-N 463.530 3.648 0 1 JHAF CS(=O)(=O)c1ccc(/C(COC(=O)c2cccnc2)=C(/C(=O)O)c2ccc(F)c(F)c2)cc1 28476293 XPOORJOQAUCKJE-DYTRJAOYSA-N 473.453 3.616 0 1 JHAF COc1ccc(CNc2nc(N3CCN(c4ccccn4)CC3)nc3cc(OC)c(OC)cc23)cc1 82126974 JVFLKCIPFUWIRF-UHFFFAOYSA-N 486.576 3.989 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC 82193899 FKODPOKHAHLUHU-WORSDIMOSA-N 466.578 3.515 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)CNC(=O)OCc2ccccc2)C1 82219163 CXJDANLOAGNXSB-QLBJFCOMSA-N 493.604 3.503 0 1 JHAF Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1 84689005 OLDOBNFANQGUNF-UHFFFAOYSA-N 457.582 3.737 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)NC[C@@H]1C 95692646 BTAIGOZCFZRKBT-WJONJSRFSA-N 458.534 3.563 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95699338 NIQWWEMMEHYXKN-GLDPYIMESA-N 480.609 3.553 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@@H]1CN(C)CC1CC1 95834005 QYVWEXXOSKTAFO-KHCICDEESA-N 486.657 3.703 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95873870 XNNMBMLPDQOQSL-SDHOMARFSA-N 479.531 3.878 0 1 JHAF C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95901524 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AYZSESUPTWTSBL-UHFFFAOYSA-N 459.531 3.804 0 1 JHAF O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(F)cc1 587171692 UOKXRCVYVWBOGE-XMMPIXPASA-N 480.565 3.602 0 1 JHAF COc1ccc([C@H]2Oc3cc(OC)cc(O)c3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1 587411842 KSXDEHDGSYAFFJ-ZEQKJWHPSA-N 461.470 3.864 0 1 JHAF CCOC(=O)CCC(=O)NC[C@@]1(C(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587756259 QLNNFDYZZNHIPI-LRTDBIEQSA-N 457.384 3.823 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587838614 CNRIUIVIWBEADG-RNODOKPDSA-N 453.377 3.996 0 1 JHAF N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCC1(C3)OCCO1)Cc1ccccc1 653676842 ZBMORZZNUJLECW-IBGZPJMESA-N 473.602 3.967 0 1 JHAF COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(c1ccc3c(c1)NC(=O)CO3)N(C)[C@@H](C)C2 962635872 VAAIATDGJHZXOP-ZAMGYDSWSA-N 478.467 3.676 0 1 JHAF COc1ccc(C2=C[C@@]3(N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c3ccccc3O2)c(OC)c1 963488987 HFUHJZDKGDRHBM-KDYSTLNUSA-N 459.498 3.994 0 1 JHAF CSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1 1772572247 RKUQEKVAKZGSGS-JOCHJYFZSA-N 482.581 3.944 0 1 JHAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2C[C@H](O)[C@@H](O)C2)cn1 1772656979 OJWQSGZBGYOEHG-VXKWHMMOSA-N 473.451 3.750 0 1 JHAF COCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1 1857640224 HFESWSMSQIORJK-UHFFFAOYSA-N 477.608 3.920 0 1 JHAF Cc1cc(Nc2nn(CC(F)F)c3ccc(S(=O)(=O)N4CCOCC4)cc23)ccc1F 1911583155 ZYBDKBXGOVFBRR-UHFFFAOYSA-N 454.474 3.513 0 1 JHAF OC[C@@H]1[C@H](O)C[C@H](NC2Cc3ccccc3C2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356759036 CEMIAGJQCCGRRT-WSOYEBOPSA-N 483.534 3.820 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61908082 QJKFXIXLIOJIRK-GOSISDBHSA-N 473.403 3.583 0 3 JHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=S)NC)CC(C)(C)O2 756283 FSEGZYNKOOXQTJ-TZIWHRDSSA-N 455.624 3.796 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)NCc4ccco4)cc2)C(=O)[C@@]31C 2109827 YTKCWJMNHATGTN-HHHXNRCGSA-N 484.512 3.940 0 1 JHAF biogenic COc1ccccc1N1CCN(CCn2c(O)nc3cc(-c4ccccc4Cl)[nH]c3c2=O)CC1 13641886 HBDNHWVEDVQHEJ-UHFFFAOYSA-N 479.968 3.581 0 1 JHAF CCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746918 MMOXDQVSZSVDLF-KSNOWIBYSA-N 468.550 3.524 0 1 JHAF COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)[C@H](OC(C)=O)[C@H]3COC[C@@H]23)cc(OC)c1OC 15161061 HYTRXFXLKNANPP-ISFWSWAHSA-N 488.533 3.751 0 1 JHAF biogenic CC(=O)O[C@]12CCC(C(=O)OCC(C)C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966564 FMNCPNJDIWMJRN-YYWSYFIHSA-N 474.550 3.897 0 1 JHAF COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O 43196480 JJKMOFKIYHXREY-JOCHJYFZSA-N 497.039 3.648 0 1 JHAF Cc1cc(C)cc(Oc2c(Cn3cnc(C)n3)c(C)[nH]c(=O)c2I)c1 45299485 MJJLIAHFLGCIOD-UHFFFAOYSA-N 450.280 3.645 0 1 JHAF COc1ccc(CNC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)CC2)cc1 45302867 YJRCFESTSUJROC-UHFFFAOYSA-N 450.518 3.836 0 1 JHAF COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccn2)cc1 71296851 HENMEGLHQXXFOB-LADGPHEKSA-N 475.589 3.796 0 1 JHAF N[C@H]1C[C@@H]1c1cccc(OCCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1 72173584 BVNMLBBFZSMIPV-ZNZIZOMTSA-N 457.574 3.775 0 1 JHAF COc1ccc(Oc2nc(NCc3ccc(OC(F)(F)F)cc3)nc(N(C)CCO)n2)cc1 82065819 ZBBRJUZIQQZVGA-UHFFFAOYSA-N 465.432 3.612 0 1 JHAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2ccccc2)n1 82069048 QPQIKXWJJPJCJV-QFIPXVFZSA-N 462.619 3.753 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 82180840 AROKEXHFENAADV-NWSQWKLXSA-N 486.657 3.713 0 1 JHAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@H]2CO 95877533 KNDPZKMYOYQCGD-JTJYXVOQSA-N 450.560 3.901 0 1 JHAF C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95899653 YXOZCKNWIXJXGW-QLJXJLHCSA-N 464.562 3.687 0 1 JHAF Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)NC4CCCC4)CC3)cc1)CCO2 101693241 LRYCTAVSXCGHRE-HDICACEKSA-N 463.582 3.821 0 1 JHAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCO)cc2)on1 169695881 CPDCUEDAFHIEAT-JWQCQUIFSA-N 476.529 3.910 0 1 JHAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2ccnc(Br)c2[nH]1 586946425 XJVUWTOAOXJKHV-UHFFFAOYSA-N 455.384 3.989 0 1 JHAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(I)cnc3[nH]2)cc1 587043461 QVEYPXJXZDDMKL-OAHLLOKOSA-N 480.331 3.849 0 1 JHAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587396483 SSTUDUZEXUWIQU-KBMIEXCESA-N 452.507 3.503 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(I)cc12 587732115 KXCZEERZMOAEFP-QPFGOUBPSA-N 487.110 3.923 0 1 JHAF CCN1C=C(C(=O)OC)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 587766691 GYFLCOYDYIJUBD-MCMMXHMISA-N 460.347 3.966 0 1 JHAF COC(=O)[C@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587767730 JFNYHJUVWUNDKL-RWCMSOCESA-N 471.367 3.890 0 1 JHAF COC(=O)[C@@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587768508 KNVSGYNNYRZZKK-WFGDNEMVSA-N 471.367 3.890 0 1 JHAF COc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCCN1CCOCC1 587771249 FSZIQGUGQHNHIH-OYHNWAKOSA-N 479.390 3.931 0 1 JHAF CS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)[C@@H](c3ccccc3)C2)c1 653865329 GWLPLKIBBKZUGZ-LJQANCHMSA-N 462.497 3.967 0 1 JHAF Cc1ccc(S(=O)(=O)n2ccc([C@@H]3N[C@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c2)cc1 962641952 QPJMFOHNBMNHPJ-PXNSSMCTSA-N 480.464 3.620 0 1 JHAF CCOC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OCC)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962645966 TZEYEHUTUYKBAX-FLSMRUOLSA-N 462.590 3.781 0 1 JHAF COc1ccc([C@@]2(c3conc3C(C)=O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962699388 OBJTZMMFRBKEAX-DENIHFKCSA-N 478.398 3.935 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](CC(=O)C(F)(F)F)(c2cccnc2)N1 962918890 AFGMCCFEYKMOSS-NZQKXSOJSA-N 472.419 3.944 0 1 JHAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(c1ccc(C2CC2)nc1)C1CC1 963670362 ZGRIJZOZUBAXJI-XXJPWZBZSA-N 497.595 3.726 0 1 JHAF CCCC[C@H](CC)CNC(=N)NC(=N)NCCCCCNC(=N)NC(=N)NC[C@@H](CC)CCCC 1857538662 AHXRNMCPBCIBEY-SFTDATJTSA-N 494.777 3.866 0 1 JHAF COc1cccc(S(=O)(=O)Nc2ccc([C@@]3(O)CSC(=S)N3Cc3cccnc3)cc2)c1 1857630483 IFHZZQKBJZKBCE-QFIPXVFZSA-N 487.628 3.570 0 1 JHAF COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCCc1ncccn1 1857637696 DYDRWOMQLHQNOU-UHFFFAOYSA-N 454.600 3.769 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61902691 CVKUCAXSBWQVBW-FQEVSTJZSA-N 467.374 3.521 0 3 JHAF CCCCc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)C/C=C/c2ccccc2)cc1 61908256 REVLOZJLMGHQBK-ZQDAFOGCSA-N 454.592 3.929 0 3 JHAF CCCCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N2CCOCC2)=C1C 61921970 IVRPYCWNXYBPRX-HSZRJFAPSA-N 477.605 3.628 0 3 JHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 8681804 ADZYDUJXHKLXCN-FDDAMILDSA-N 456.535 3.716 0 1 JHAF CN(c1ccccn1)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1 13470488 IHOIRURKGWDCHK-VBKFSLOCSA-N 463.544 3.922 0 1 JHAF N=C(N)c1cccc(NC(=O)Nc2cccc(S(=O)(=O)NCc3c(F)ccc(F)c3F)c2)c1 28106585 UPADLSKIQNSSDO-UHFFFAOYSA-N 477.468 3.510 0 1 JHAF O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2CCCC2)cc1 28524895 FEGPMHSMUKEYFZ-DHIUTWEWSA-N 458.514 3.782 0 1 JHAF CC(C)=CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)C)C2=C[C@H](OC(=O)CC(C)C)[C@]3(CO3)[C@H]21 28972629 WZDQZUZGMJUYFF-ZZQRAECTSA-N 462.539 3.608 0 1 JHAF biogenic Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@@H](c4ccccc4)[C@@H]3CN3CCCC3)c2cc1C 29044977 HRYXMTQIDOBCMH-OZXSUGGESA-N 458.606 3.884 0 1 JHAF CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CC4)[C@H](C(=O)N[C@@H]4CCCC[C@@H]4C)[C@]34C=C[C@H]2O4)cc1 33712399 PMWWZXZCGZKVKZ-VOYOCTFXSA-N 491.632 3.756 0 1 JHAF C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nc(-c3ccccc3)no2)c1 40394676 QUNLUZWDNSOFBR-ZDUSSCGKSA-N 456.428 3.572 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CC2CCCCC2)CC1 40950481 JURAATJIXSLACL-UHFFFAOYSA-N 451.995 3.639 0 1 JHAF COc1ccc(N2C(=O)[C@@H]3C[C@H]2CN3C(=O)c2cccc(Cn3nc(C)cc3C)c2)cc1Cl 45358662 WVMZTUKYLRKQTI-UNMCSNQZSA-N 464.953 3.840 0 1 JHAF O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 64512282 NLKNWYMKDBRUKK-UHFFFAOYSA-N 494.762 3.864 0 1 JHAF CCCS(=O)(=O)N[C@@H](C)CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC(C)C)c1 66101397 YDHALGTVGXCGJR-SFHVURJKSA-N 471.627 3.602 0 1 JHAF CCOc1ccc2c(=O)cc(CC)oc2c1CN1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1 72118761 ZBVNFCRJGMSLMS-UHFFFAOYSA-N 487.556 3.763 0 1 JHAF COc1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NCc3cccs3)c2cc1OC 82119806 IJWAMMHVRXCBFE-UHFFFAOYSA-N 499.618 3.623 0 1 JHAF CC(=O)N1CCN(C(=O)c2cnc(NCCc3ccc(C)cc3)nc2-c2ccccc2F)CC1 82152591 MWAVLLSOKOPGAW-UHFFFAOYSA-N 461.541 3.550 0 1 JHAF Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Br)cc2)CC1 95584245 HBCMVDIOORTSMM-UHFFFAOYSA-N 465.701 3.975 0 1 JHAF CC[C@H](C)c1cc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc2cc(C(=O)OC)c(=O)oc12 95596062 WLJRQFMAWOSLPE-LBPRGKRZSA-N 483.517 3.674 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO 95675768 DFXHLBQSDWHRLL-UCNVEGJOSA-N 473.936 3.858 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C 95688735 UMCPMTYKFZLTFT-QZTZHPFYSA-N 499.583 3.821 0 1 JHAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2cccnc2)O3)c1 95726618 ZNRBKLXSRYQVKD-OUDXUNEISA-N 490.604 3.504 0 1 JHAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95905386 AMSDDGJTSNTYIX-NXCFDTQHSA-N 490.531 3.739 0 1 JHAF Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3Cl)CC2)cc2c1O[C@H](C)C(=O)N2 96274135 CDVFVKCCOOQANC-MRXNPFEDSA-N 468.985 3.582 0 1 JHAF Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O 98208381 CFELMOUQZGRYTG-KRWDZBQOSA-N 487.915 3.965 0 1 JHAF in-vitro CNc1ccc(-c2nc(=O)n(CC[C@@H]3CC[C@@H](C)O3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131451 FHPFSIJRJJGJIS-BEFAXECRSA-N 485.548 4.000 0 1 JHAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)CC(=O)[C@H](C)[C@@H]2c2ccccc2)CC1 103217351 MICCTJUONZXGJJ-AMZDPNTKSA-N 463.578 3.681 0 1 JHAF C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2F)C[C@H]2C[C@H]1C2(C)C 105178000 KWIQDRZIEYTXRE-MNRGFROSSA-N 479.600 3.785 0 1 JHAF C[C@@H](NC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O)C(=O)O 114713266 IRLYJAUFNCIOEE-PBASOCQRSA-N 480.609 3.880 0 1 JHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCCCCC4)nc3n2)cc1CO 138935145 SYCCYOCMJRXTBR-SFHVURJKSA-N 463.582 3.798 0 1 JHAF CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1C 149330785 RXSXHCNTLOATRW-UHFFFAOYSA-N 471.941 3.964 0 1 JHAF COc1cc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncnc2cc1OC[C@H]1CNCCO1 299823996 FATCHHJPHFYWCK-CYBMUJFWSA-N 452.408 3.907 0 1 JHAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(CC(=O)O)cc3)c[nH]2)CC1 299837716 PGEJRZVRQLVPAX-PMVMPFDFSA-N 460.578 3.869 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1 299886342 XAMBICYKYXVATJ-CDDJTUGASA-N 478.633 3.939 0 1 JHAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3c(Br)cnc(Br)c3[nH]2)cc1 586941495 UITOZCHLJGISCZ-VOTSOKGWSA-N 486.189 3.882 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587000105 FQOANOCFAGQMEF-UTCJRWHESA-N 464.341 3.517 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587217821 DOJADWMORSHDIB-IBGZPJMESA-N 477.525 3.628 0 1 JHAF Cn1nc(Br)c2c(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)ncnc21 587656654 IAPFKPXHBBEHEV-UHFFFAOYSA-N 451.259 3.631 0 1 JHAF CCC(CC)NC(=O)C(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587667354 JVEZKVKGRRZEFT-UHFFFAOYSA-N 450.539 3.560 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587756714 LRQQXFHHHNRNIH-ZAMGYDSWSA-N 473.342 3.990 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)nc2CN2C(=O)c3ccccc3C2=O)N1 587763253 IMCWKKNCUJWZPY-LAJNKCICSA-N 483.341 3.742 0 1 JHAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587768610 LGTHQGXKCSFLBU-JFUMZLFPSA-N 469.395 3.918 0 1 JHAF CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(S(N)(=O)=O)ccc5[nH]4)c3)CC2)CC1 618017291 MOZHYQPQZKIVSW-UHFFFAOYSA-N 495.693 3.914 0 1 JHAF CC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCC(C(=O)c2cc(F)cc(F)c2)CC1 653665410 WMMMICNQAHCSRV-UHFFFAOYSA-N 482.535 3.924 0 1 JHAF COc1cccc([C@]2(C[C@H](C)C(=O)O)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963155434 YKCFVLQZZJQZAW-SJZFEPBNSA-N 476.551 3.753 0 1 JHAF CCC(C)(C)[C@]1(c2ccc(Br)cc2F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963209352 WBURVSOLAZQJBS-BSRJHKFKSA-N 489.389 3.749 0 1 JHAF C[C@@]1(c2ccc(OCc3c(F)cccc3Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963213914 JBEDGHVJHBXRBD-AOJNWGRGSA-N 494.954 3.803 0 1 JHAF CC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1 1772578959 KKDYSKBDZBOVNK-UHFFFAOYSA-N 456.415 3.631 0 1 JHAF CCN1CCN(c2nc(Cl)nc3c2ncn3CCNc2ccnc3cc(Cl)ccc23)CC1 1772653984 NFCLMVVUSDMVGZ-UHFFFAOYSA-N 471.396 3.935 0 1 JHAF CC1=C(CO)C(=O)O[C@H]([C@@]2(C)O[C@]34CC[C@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@@H](O)CC(=O)[C@@]32C)C1 2356429399 SYAAPYCBHNSHLM-IUIGIAJVSA-N 470.606 3.641 0 1 JHAF COc1cc(C=CC(=O)O[C@H]2C[C@H]3C[C@@H](OC(=O)Cc4ccccc4)C[C@H]2N3C)cc(OC)c1OC 2356618736 FKUUUFHXKIFGSF-ODAXIHTASA-N 495.572 3.658 0 1 JHAF 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467.662 3.538 0 1 JHAF O[C@@H]1CO[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(Br)cc4)ncnc32)[C@@H]1O 13674239 YDPXVGDOMLEYAB-SFGWALBWSA-N 467.323 3.855 0 1 JHAF Cc1oc(-c2ccccc2)nc1CCS(=O)(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 13887737 GHYJSYDYMARCNC-LJQANCHMSA-N 456.545 3.561 0 1 JHAF Cn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C 14955675 FBJKGHHPAQJOII-SANMLTNESA-N 488.931 3.729 0 1 JHAF C[C@H](Cc1cccc(CC(=O)NCC2CCCCCC2)c1)NC[C@H](O)c1ccc(O)c(CO)c1 29131108 JJXUFDHQIOWCIN-HRFSGMKKSA-N 468.638 3.768 0 1 JHAF CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccccc4F)n3)cc2s1 71316447 POTXEIKHPXLNLL-UHFFFAOYSA-N 457.512 3.676 0 1 JHAF CN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1ccc(N(C)C)cc1)C(c1ccccc1)=NN2c1ccccc1 72116697 MMYWNHLQNVLXKK-QHCPKHFHSA-N 481.556 3.550 0 1 JHAF COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82085076 QXUDOCNGUONVGN-KRWDZBQOSA-N 471.535 3.771 0 1 JHAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)CCN3)cc1 82204709 MOFJKGQWVHQWPI-UHFFFAOYSA-N 461.349 3.801 0 1 JHAF 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O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)C1CCC1 653856228 JONADRDDUBKXHN-UHFFFAOYSA-N 457.466 3.683 0 1 JHAF CCc1nnc(NC(=O)CSc2nnc(-c3ccc(N)cc3)n2-c2cccc(C)c2)s1 1911573998 FPCZCYAYOQZMMW-UHFFFAOYSA-N 451.581 3.970 0 1 JHAF COc1ccc(CCN2CCC(CN3C(=S)NC[C@@H]3Cc3ccccc3)CC2)cc1OC 61924329 GLCQAVCFERXWOI-QHCPKHFHSA-N 453.652 3.760 0 3 JHAF COC(=O)c1cc(NC(=O)N[C@H]2CCCCN(Cc3ccc(Cl)cc3)C2=O)cc(C(=O)OC)c1 199717822 FOCUNLPMYZAPRN-FQEVSTJZSA-N 487.940 3.616 0 3 JHAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 756302 SBRYFCZFYXZXHN-JOCHJYFZSA-N 451.567 3.727 0 1 JHAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F 788970 NKCNDAZDKCYQLZ-RSXGOPAZSA-N 490.575 3.922 0 1 JHAF O=C(OC[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@H]([C@H](O)C2CCCCC2)C(=O)O1)c1ccccc1 5841774 ZXXSDMTTYBJLTO-NAVOZUGXSA-N 466.530 3.942 0 1 JHAF COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCCCN1CCCCCC1)C2 9228930 GXLYUNRRLNLDRT-UHFFFAOYSA-N 466.582 3.892 0 1 JHAF CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 26970869 KYEMJWAZJLHACI-RZUBCFFCSA-N 468.598 3.812 0 1 JHAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCC1 29062532 ACSGDPPWRUXBPD-UHFFFAOYSA-N 475.368 3.819 0 1 JHAF O=S(=O)(N[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1)c1ccc(F)cc1 29569578 ZOVSUSGKGBJVBT-HSZRJFAPSA-N 493.624 3.584 0 1 JHAF CS(=O)(=O)c1ccc(-c2noc(C3CCN(C(=O)N[C@H]4C[C@@H]4c4ccccc4)CC3)n2)cc1 43059728 PPZAIZWNHZKGPM-RTWAWAEBSA-N 466.563 3.585 0 1 JHAF Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CCN(Cc3ccc4nsnc4c3)C2)no1 45195157 RWCJJIFZYJOHPT-IBGZPJMESA-N 460.563 3.877 0 1 JHAF COCCNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143562 SPORLYTZRKNZLE-MAUKXSAKSA-N 458.559 3.536 0 1 JHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=S)NC)CC1(CCCCC1)O2 82180401 BGGTVWGGVCNBPM-TZIWHRDSSA-N 477.671 3.557 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C 82208669 WPPZDSLQRQYILT-RZUBCFFCSA-N 477.671 3.507 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1cc(OC)ccc1OC 82214414 FQSSPVQSXNAJDU-GFGWEFOGSA-N 496.604 3.524 0 1 JHAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1ncc(F)cn1 95556833 LLBIIUQCQIOLNG-FQEVSTJZSA-N 474.414 3.570 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C 95680832 ODKKPEHESSSRSO-RLSLOFABSA-N 497.640 3.618 0 1 JHAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C 95687758 ISBKLIJQFOQEMX-GLDPYIMESA-N 481.593 3.682 0 1 JHAF CC1(C)OC[C@@H](COc2cc(F)cc([C@H]3CCCN3c3ccn4ncc(C(=O)NC5CC5)c4n3)c2)O1 114905366 HLAYAPGHRGSWFL-IFMALSPDSA-N 495.555 3.632 0 1 JHAF NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148437271 KABNQEWAOFECPZ-SFHVURJKSA-N 457.893 3.673 0 1 JHAF Cc1cc(NC(=O)N2CCC(F)(c3ncc(C[C@H](O)CO)cc3F)CC2)ccc1OC(F)(F)F 149089512 WMGBPIPEXSJPJU-INIZCTEOSA-N 489.441 3.816 0 1 JHAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695128 NHLAJDIFGLMNSC-VXKWHMMOSA-N 491.544 3.959 0 1 JHAF Cc1ccc(Cn2c(Nc3ccc(OC(C)C)c(Cl)c3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1 200515373 VSMGKRXZPVGBES-INIZCTEOSA-N 486.956 3.667 0 1 JHAF CCn1cc(-c2cc3c(-c4ccc(Br)c(N5C[C@@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1 205264878 BHBWYOGZMWLUSZ-KGLIPLIRSA-N 485.365 3.541 0 1 JHAF COc1cccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)c1OC 220241320 RLGXIZXRSFWZOL-LJQANCHMSA-N 499.523 3.764 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCC(F)(F)C4)c3Cl)C2)cc1 221215615 KCTQELXRLJPOIB-KBXCAEBGSA-N 465.932 3.830 0 1 JHAF Cc1cc(OC(F)F)cnc1C(=O)Nc1cc(F)c(Cl)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H]32)c1 226070117 LPZILOJMOGQQQE-CJAGKMTESA-N 472.826 3.934 0 1 JHAF COc1cc(C=O)cc(-c2cc(/C=C/COC(C)=O)cc(OC)c2OC(C)=O)c1OC(C)=O 238758111 UOUABNNOFBUYPB-VOTSOKGWSA-N 456.447 3.610 0 1 JHAF Nc1ccc(-c2ccc3[nH]c(-c4ccc(S(=O)(=O)NC[C@@H]5CCCO5)cc4)nc3c2)cc1N 586947088 RZUYINIFJVHOEO-SFHVURJKSA-N 463.563 3.519 0 1 JHAF O=S(=O)(c1cc(Br)cc(-c2nc3cnc4ccccc4c3[nH]2)c1F)N1CCOCC1 587139314 HGYSNNJZEMOHEU-UHFFFAOYSA-N 491.342 3.701 0 1 JHAF O=C(Nc1ccccc1)c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 587247580 PXZTUTHXMKAVHZ-UHFFFAOYSA-N 462.531 3.503 0 1 JHAF O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)n1ncc2ccc(Cl)cc2c1=O 587652091 VYJRDMWEGHDIMY-UHFFFAOYSA-N 486.281 3.580 0 1 JHAF CCNC(=O)COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587754090 IYGDYEISMIIBTR-XUSGNXJCSA-N 451.336 3.735 0 1 JHAF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C)OC 587789766 GAEBMUKGPNUVHM-RKFFSXRUSA-N 482.394 3.680 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H]([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)COC1(C)C 962638867 NUNPOPDMZQBJGM-ARFHVFGLSA-N 460.449 3.597 0 1 JHAF COc1ccc([C@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1CSCC(=O)O 962765832 NQMOOSZLYDLLHK-UWJYYQICSA-N 453.482 3.922 0 1 JHAF CC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1 1772608086 HAGSLCBZFRRBLS-UHFFFAOYSA-N 456.415 3.631 0 1 JHAF C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCF)C6)C5)cn4)ncc3F)c21 1857606524 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452.946 3.747 0 1 JHAF COc1ccc(Br)c([C@@H]2CCO[P@](=O)(COCCn3cnc4c(N)ncnc43)O2)c1 28974724 OGOZVCVNHIYNDI-INCQDFKNSA-N 498.274 3.525 0 1 JHAF O=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 34801864 GNAOSQHBSOBWJQ-NRFANRHFSA-N 483.929 3.920 0 1 JHAF CCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)cc1CO 40565823 LMDBUTZYRWNWRA-UHFFFAOYSA-N 493.507 3.754 0 1 JHAF COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2noc([C@H](C)N)n2)c1 49034483 VVKWJYOJWNFLGY-ZDUSSCGKSA-N 486.454 3.899 0 1 JHAF NC(=O)c1cccc(N2CCC(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1 64540381 BGNHBXVTJSVWLA-UHFFFAOYSA-N 453.408 3.938 0 1 JHAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCc3ccccc3Cl)c2cc1OC 82131414 PYECGGUBJRPRJH-HNNXBMFYSA-N 455.946 3.614 0 1 JHAF Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2Cl)n(C)n1 95604453 DBUIDELURWLCSA-UHFFFAOYSA-N 465.901 3.818 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1ccccn1 95699711 QSEJYNGOCYTBNI-UZINWLIJSA-N 499.677 3.940 0 1 JHAF 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Cc1csc([C@](O)(Cc2nc3ccc(I)cc3[nH]2)C(F)(F)F)n1 587093726 GIPWFPOMDUHFEI-CYBMUJFWSA-N 453.227 3.925 0 1 JHAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587250916 RWXPUOGTDTXWON-UHFFFAOYSA-N 456.911 3.888 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc1)CC2=O 587485041 JACJMTCQMMGLHC-CJFMBICVSA-N 487.574 3.853 0 1 JHAF O=C(COc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)NC[C@@H]1CCCO1 587577602 KXSIJVPMLHBEKX-ZWAUOJDLSA-N 475.497 3.769 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587758668 CVIVHMRQWRPQGB-HCQWSFJTSA-N 471.367 3.748 0 1 JHAF COC(=O)[C@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587768497 KNVSGYNNYRZZKK-IOSSYPJHSA-N 471.367 3.890 0 1 JHAF Cc1cccc(-c2nnc(C3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)c1 653749432 UGMHOWRFWPLVSB-RUZDIDTESA-N 480.519 3.682 0 1 JHAF CC(C)C[C@]1(c2c[nH]c(C(=O)NCCCN(C)C)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962981516 VCRSQNJIVMHBIV-YADARESESA-N 496.986 3.516 0 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CC(=O)O[C@H]1[C@@H]2C[C@H](OC=Cc3ccccc3)[C@@]3(C)[C@H](OC(C)=O)CC[C@H](O)[C@]13OC2(C)C 2356671885 OPHVVCVAILFKOM-CUQVXMSMSA-N 458.551 3.634 0 1 JHAF COc1cc(C[C@H](Cc2ccccc2)[C@@H](O)CC(=O)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O 2356770599 CIMJVHZHOTUCEB-ZEVJAHDQSA-N 494.584 3.688 0 1 JHAF CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1 61907150 AEJUMNXDWSHSMN-XZOQPEGZSA-N 490.539 3.540 0 3 JHAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@H](CC(=O)NC2CCCC2)C1 61921011 XHIIPQRQVHYJPW-FQEVSTJZSA-N 455.599 3.635 0 3 JHAF Cc1cccc(C)c1N1C(=O)c2ccccc2NC(=O)[C@H]1C(=O)Nc1ccc(N2CCOCC2)cc1 95601311 CZJLGLKZSJPZPQ-RUZDIDTESA-N 484.556 3.746 0 3 JHAF O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)N1 3819197 WKXRIMLOWDOHMN-UHFFFAOYSA-N 457.442 3.503 0 1 JHAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1)c1cccc(F)c1 8300222 QQIIPKYEPWVQLF-MBSDFSHPSA-N 461.468 3.987 0 1 JHAF biogenic COCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13818716 LFBQUZAMAXVHFV-GOTSBHOMSA-N 454.567 3.661 0 1 JHAF CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@]1(CCCN1CCOCC1)c1ccccc1 28951406 CMBQRLAOLALFJJ-ZCYQVOJMSA-N 453.970 3.916 0 1 JHAF CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4N)CC3)CC2)cc1 29478101 HFWFUQUBOCVRRC-UHFFFAOYSA-N 462.638 3.966 0 1 JHAF CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)N1CCCC1=O 38749817 XFNDMVROQNGSOY-AREMUKBSSA-N 497.586 3.998 0 1 JHAF COc1ccc(NC(=S)NC(=O)c2cccc(C(=O)NC(=S)Nc3ccc(OC)cc3)c2)cc1 66077168 UAUYTBNMTJSSAH-UHFFFAOYSA-N 494.598 3.957 0 1 JHAF O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1 66120262 NABHHUMHJIHHIX-QGZVFWFLSA-N 461.393 3.778 0 1 JHAF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)nc2C1)C(F)(F)F 66252628 AKNCSOCWJLAUDN-JTQLQIEISA-N 482.402 3.990 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688560 KLQKGCQUDAKEQP-GUXCAODWSA-N 473.536 3.794 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCCC1)[C@H](C)CO2 95691053 MAKKLZBPABPJBZ-IECBHUPTSA-N 487.641 3.948 0 1 JHAF COc1cc([C@@H]2SCC(=O)N2c2nc(-c3c(O)cc(C)oc3=O)cs2)cc(OC)c1OC 98083760 QCXIBDALHAEMRP-IBGZPJMESA-N 476.532 3.582 0 1 JHAF O=C(c1ccc(C(=O)N2C[C@H]3CC[C@H](C2)C3N2CCCC2)cc1)N1C[C@@H]2CC[C@@H](C1)C2N1CCCC1 101698623 ABHPHENAXTYOLN-YOXCBORPSA-N 490.692 3.579 0 1 JHAF CC1(C)c2[nH]nc(Nc3nc(Cl)nc(Cl)n3)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1 115985763 HIJDDKBPFPKONO-WCQYABFASA-N 459.341 3.962 0 1 JHAF O=C(NCc1ccc(-c2ccn(COP(=O)(O)O)c(=O)c2)cc1)c1c(Cl)cccc1Cl 147193992 SPADNYVJQZNTKZ-UHFFFAOYSA-N 483.244 3.819 0 1 JHAF CC(C)n1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3N)cn2)cn1 169703588 SHQCVKQPYWCHNE-UHFFFAOYSA-N 495.469 3.751 0 1 JHAF COc1cc(OC)cc(N(CCn2cnc(C)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204161314 BEGHDVFYWWPCOW-UHFFFAOYSA-N 470.537 3.786 0 1 JHAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccc(F)cc3)(CC1)CO2 299851811 KCRDZPPFPXZVHR-ZKSLLMIYSA-N 479.527 3.651 0 1 JHAF O=S(=O)(NCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2 586941275 JBLSGKVAOHLQCA-UHFFFAOYSA-N 492.273 3.594 0 1 JHAF COc1cc(Br)c([C@H](N)c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1OC 586974942 HLRFCQWLWQUQPQ-AWEZNQCLSA-N 485.132 3.851 0 1 JHAF COC(=O)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1OC 587108519 SXBZHGNRKQSMNA-OAHLLOKOSA-N 483.468 3.903 0 1 JHAF CN(C)/C=C1/N(C(=O)C(F)(F)F)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587328057 IKQCZAJLVWBXTP-RBTORIQISA-N 464.415 3.827 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccccc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354524 UVXRQNFSPKMPTN-BVAGGSTKSA-N 464.445 3.927 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587726141 UYDWZATYVPPCRO-WSVYEEACSA-N 468.294 3.646 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)c1c(N)ccc(O)c1C(=O)c1c(O)ccc(N)c12 587747924 SWPMRUXCQCAPDH-SECBINFHSA-N 484.325 3.534 0 1 JHAF COC(=O)C[C@@]1(CCNC(=O)OC(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587753901 IFLFRIHMTFZQMQ-MPBGBICISA-N 459.356 3.796 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587807295 MPPBGQIQTXIARL-QKVFXAPYSA-N 450.304 3.772 0 1 JHAF CCOC(=O)c1cc(OCC)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1OCC 587935045 ATZFHIAGJRTYAN-UHFFFAOYSA-N 480.403 3.966 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(N3CCOCC3)cc2)NCCc2cccc(-c3ccccc3)c21 962664581 OQSDHIQTMLPQMS-LJAQVGFWSA-N 470.569 3.977 0 1 JHAF CCOC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760127 DCVZRKRBHYGDOR-AUSIDOKSSA-N 458.436 3.845 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cccc(OCCN3CCOCC3)c2)N1 963178349 JNOVRXWWUWGHSR-GHTZIAJQSA-N 484.902 3.758 0 1 JHAF Cc1cc(-c2nc3ccc(OC4CCN(C)CC4)nc3n2[C@H](C)c2ccccn2)cn(C)c1=O 1772605756 AKLJLPNFQOHZPV-GOSISDBHSA-N 458.566 3.583 0 1 JHAF NS(=O)(=O)c1ccc(N2N=C(c3ccc(OCC4=NCCO4)cc3)C[C@@H]2c2ccc(F)cc2)cc1 1772649976 MOYITUUQEGNDQI-XMMPIXPASA-N 494.548 3.636 0 1 JHAF CC(=O)NCCN[C@H]1CCc2c(sc3ncn(Cc4cccc(-c5ccccc5)c4)c(=O)c23)C1 1772650621 ZLCFBLAWEHHBSV-QFIPXVFZSA-N 472.614 3.756 0 1 JHAF C[C@@H](c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3ccncc3)nc21 1772652857 XNJPZPJZLJYGEZ-AWEZNQCLSA-N 451.469 3.980 0 1 JHAF COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(Cc3ccccc3C)nn2)cc1 1857649210 KRANTMXHMBBXIO-VWLOTQADSA-N 483.572 3.648 0 1 JHAF C[C@H](O)CN1CCC2(CCN(CC[S@@](=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1 1911572421 IDDVNJZVTRKKQW-NLINSNCNSA-N 476.633 3.972 0 1 JHAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNCC1 1911575463 MJVNKLYUWIPXLC-UHFFFAOYSA-N 469.010 3.979 0 1 JHAF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]([C@@H](O)C[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC=C3C[C@H](OC=O)CC[C@@]31C)[C@@]2(C)O 2356333655 VNWXSCOWIQXPES-WZRNYKPBSA-N 457.655 3.779 0 1 JHAF CCCCC[C@@H]1CC=C[C@H](O)C(C)(C)C(=O)[C@H](C)C=C(C)[C@@]2(C)C[C@H](O)C[C@@](O)(CC(=O)O1)O2 2356680686 QUBSKLWDGQAZLF-YMAUANTLSA-N 480.642 3.986 0 1 JHAF CC(C)CCNC(=O)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(C)C 2356743963 QOQLJFAWHPEFKJ-MZKUHISZSA-N 486.616 3.941 0 1 JHAF COc1cc(C[C@H](Cc2ccccc2)[C@H](O)CC(=O)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O 2356770598 CIMJVHZHOTUCEB-PPJWLVRDSA-N 494.584 3.688 0 1 JHAF CCOc1cc2[nH]c(=S)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC 3010322 QDSTURWSYINNOG-UHFFFAOYSA-N 453.564 3.831 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N1CCOCC1 4153766 KIFFENNCZPRCGV-CTNGQTDRSA-N 477.330 3.938 0 1 JHAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@H]1c1cn(C)c2ccccc12 4793360 SKILLXDORHPHMW-IZZNHLLZSA-N 496.567 3.666 0 1 JHAF C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1)c1ccccc1 15959211 KQYNNEFXSOOTEY-FNLHRSDSSA-N 466.585 3.787 0 1 JHAF biogenic CS(=O)(=O)c1ccc(OCc2nnc3n2N=C(c2ccc(Cl)cc2Cl)CS3)cc1 28709039 DDXXVDSPGLCJQB-UHFFFAOYSA-N 469.375 3.926 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(CC2CC2)CC[C@]314 36221945 HKFWFMQRXDJWRR-APKKWQIUSA-N 498.623 3.974 0 1 JHAF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=CCOC3=O)[C@]12C 38290557 FENHDBVHIMEZFZ-NCQSUENPSA-N 468.590 3.932 0 1 JHAF biogenic COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccccc2C(F)(F)F)CC1 72125793 VJXCFGVLZTZESE-UHFFFAOYSA-N 494.510 3.908 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 82196621 XSOFRJSLFCUJMD-JRSNCXRPSA-N 480.605 3.905 0 1 JHAF C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F 95603901 QIDZVQSSIOGZDK-QGZVFWFLSA-N 462.350 3.610 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95691457 AQYOFVQGYZLVTG-DPOKWSEZSA-N 471.573 3.790 0 1 JHAF O=C1N(c2ccccc2)c2ncn(CN3CCCC3)c(=O)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103201371 FNZIWDTUJXVCSG-GMAHTHKFSA-N 462.598 3.560 0 1 JHAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cnc(SC)n1Nc1ccccc1 103216299 XRNGDZVBKNEJNG-HXUWFJFHSA-N 456.568 3.840 0 1 JHAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104213965 LBMCCDJWCAKOAP-XTEPFMGCSA-N 491.680 3.722 0 1 JHAF Cn1ncnc1-c1ccc(-c2cnn3ccc(N4C(=O)OC[C@@H]4c4ccc(F)cn4)nc23)cc1F 116185420 AYTVFBDQSLPHCP-LJQANCHMSA-N 474.431 3.563 0 1 JHAF COc1cc(NC(=O)N2CCC(F)(c3ncc([C@H](O)CO)cc3F)CC2)ccc1C(F)(F)F 141068396 WXUIXOXSIAQQJF-MRXNPFEDSA-N 475.414 3.767 0 1 JHAF CCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccccc3)cc2s1 144060071 RTIBNMQBMUCMJE-LJQANCHMSA-N 474.539 3.586 0 1 JHAF CO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)O)OC1=O 169368551 IJPJCRAUPZATAY-WFFCTKNISA-N 494.625 3.647 0 1 JHAF COc1cccc([C@@H]2[C@H](C(=O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2c2cc(C)on2)c1OC 169688265 GINIZLFHHANHKN-NHCUHLMSSA-N 490.468 3.911 0 1 JHAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169695121 KDKSEGYNWVZVOQ-FGZHOGPDSA-N 491.544 3.959 0 1 JHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cncc(Br)c3)c2)c2cncnc21 169707706 QLVRKJMFHYMEJA-UHFFFAOYSA-N 479.338 3.977 0 1 JHAF O=C(CN1CCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 195098769 JSKRBVNGOUHWRN-SEPYTNNBSA-N 494.082 3.908 0 1 JHAF CC(C)[C@@H](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@@]3(C)CC[C@@]21C 306120566 GPVQLUGLLIHXFO-KWHFZOGUSA-N 494.713 3.780 0 1 JHAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 586937957 SJBHJPHUXHFVOH-OAQYLSRUSA-N 487.695 3.704 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355226 CQXASLLVEHFHSL-JYFHCDHNSA-N 478.428 3.647 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(I)cnn2C)N1 587737514 FPXHANPVOPOXDY-WPPNPWJKSA-N 450.093 3.550 0 1 JHAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCNC(C)=O 587758471 XKPYFCSSFVPMPB-GTJPDFRWSA-N 451.336 3.735 0 1 JHAF CCOC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587836836 XVYCQSLMUGRHNS-IPQOISQHSA-N 478.314 3.883 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587844165 MSCACYPGPFTHFR-OGTWGDGJSA-N 476.799 3.730 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587852459 LETUPKMQBXEBRD-SAZGQGMLSA-N 481.387 3.601 0 1 JHAF CN1C(=O)C2=C(Nc3ccccc3)NN(Cc3ccc(-c4ccccn4)cc3)[C@H]2N2C1=N[C@@H]1CCC[C@@H]12 653708013 IMAUNKVLBVGFPP-DXBVXKBHSA-N 491.599 3.783 0 1 JHAF Cn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1ccncn1 653730483 IVXOADYRPYSQPC-UZLBHIALSA-N 489.571 3.984 0 1 JHAF CCOC(=O)[C@@H](C(C)=O)[C@@]1(C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963930337 YTCUODIEARRQTR-HOYKHHGWSA-N 485.972 3.812 0 1 JHAF CCCSc1nc(NNC(=S)NCc2ccccc2)c2nnn(Cc3ccccc3)c2n1 1857629565 BRNNOABZHPDPDM-UHFFFAOYSA-N 464.624 3.763 0 1 JHAF CC(C)N1CCN(CCCCn2ncc3c(NC(=O)C45CC6CC(CC(C6)C4)C5)ncnc32)CC1 1857652747 QEPCDXYTZYXFBD-UHFFFAOYSA-N 479.673 3.787 0 1 JHAF COc1ccc(NC(=O)[C@H](NC(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc2)cc1 1857763556 RGXGEHOCLLQIFB-XMMPIXPASA-N 463.534 3.934 0 1 JHAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Cc5ccccc5)C4)cc(C)nn23)cc1OC 1911573522 KIMPSXRLSAAZGI-JOCHJYFZSA-N 485.588 3.968 0 1 JHAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CCC(C)(C)[C@@H](O)O4)c3O)NC(=O)[C@@H]2OC)cc1 2356662577 XEODWAJPLQOYPN-IGSOQLKZSA-N 483.561 3.531 0 1 JHAF CC[C@@H](C)[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)c1nc2ccccc2[nH]1 2356766548 NFRMASRVTSUVHP-VFNWGFHPSA-N 453.539 3.872 0 1 JHAF CCCC(=O)O[C@@H]1[C@H](OC(C)=O)O[C@@H]2O[C@@H]3OC(=O)C(=C[C@]4(C)CCCC(C)(C)C4)[C@H]3[C@@H]21 2356807139 WEMHJMZIQSEKDW-JDPDSOARSA-N 450.528 3.622 0 1 JHAF O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1 13656776 QGGHBDVYPCPTNZ-OFNKIYASSA-N 488.378 3.731 0 3 JHAF CCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(CCC(C)C)CCN(C)C 61897222 WSDHKWLZHXKIIW-UHFFFAOYSA-N 479.625 3.970 0 3 JHAF CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1995826 FNPXMHRZILFCKX-RTXQNREESA-N 488.577 3.699 0 1 JHAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC 4500192 UMOBFYCTJWCOBD-ILBGXUMGSA-N 498.620 3.827 0 1 JHAF COc1cc(OC)c(C(=O)O[C@@H]2C[C@]3(C)CC[C@H](C(C)C)[C@@]3(O)CC[C@@]2(C)O)cc1OC 13432111 IMIITHDSNQCBRU-BHYIRMGHSA-N 450.572 3.976 0 1 JHAF biogenic COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@@H](NC(=O)Cc3cccs3)[C@H]1C(=O)N2 25176686 KNJKXJCYYLCNIT-OFNKIYASSA-N 495.988 3.971 0 1 JHAF biogenic CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@@H]32)cc1 36363006 WXSVILKGJMNYCG-PLACYPQZSA-N 465.472 3.645 0 1 JHAF biogenic CCCC[C@@H](O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140069 RBZZOEXGSSEUSS-ZGXWSNOMSA-N 457.656 3.513 0 1 JHAF CN1CCN(C(=O)c2ccc3ccccc3c2)C[C@H]1CNc1nccc(-n2cnc3ccccc32)n1 45252921 NKTNONFNTNTNEC-HSZRJFAPSA-N 477.572 3.837 0 1 JHAF Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1 59545792 FBYQWTUWWOQMNT-PXUDHTSWSA-N 466.991 3.517 0 1 JHAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccc(O)cc2)CC1 73165781 HLNSCPYSADJLCV-RUZDIDTESA-N 478.564 3.909 0 1 JHAF COc1cccc(CNC(=O)CN(C)C(=O)c2coc(-c3ccc4ccccc4c3)n2)c1OC 82085672 LKLLZNHMSRFOAB-UHFFFAOYSA-N 459.502 3.900 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 82088085 CRXUBXJTAXBRJL-GGAORHGYSA-N 496.608 3.690 0 1 JHAF CC[C@@H](COC)Nc1nc(NCCCCNC(=O)c2ccncc2)nc2cc(OC)c(OC)cc12 82118599 QXDVFUOCIAFGNE-SFHVURJKSA-N 482.585 3.501 0 1 JHAF COc1ccc(OCCN2CCC[C@@H](COC(=O)c3ccccc3N3C(=O)C[C@@H](C)C3=O)C2)cc1 82156970 HQGCKFCBPVIONF-WOJBJXKFSA-N 480.561 3.542 0 1 JHAF O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181914 BOOCPOKIIGCKLA-JTHBVZDNSA-N 469.626 3.724 0 1 JHAF Cc1ccccc1-n1c(Cn2nc(-c3ccn[nH]3)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88346010 MVRRILMCOGDYKT-UHFFFAOYSA-N 462.517 3.768 0 1 JHAF CCCCCC[C@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@H](CCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1 95099382 CTUPPWQYDNGORK-AIVCMVMSSA-N 470.647 3.550 0 1 JHAF biogenic,in-vitro O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1 95665778 XLNLJXSDULDUPK-RIPRBREISA-N 471.598 3.584 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95889500 YFXMPMZQZGSNRJ-WPYKKVEZSA-N 480.565 3.628 0 1 JHAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO 95907725 NZLQXMVOBBVVSF-GGBSJPMNSA-N 495.620 3.597 0 1 JHAF CC(C)n1c(-c2nc3c(s2)CCOc2cc(-c4cnn(CC(C)(C)O)c4)ccc2-3)n[nH]c1=O 96269643 ZCIKTYHGDNOCCK-UHFFFAOYSA-N 466.567 3.512 0 1 JHAF CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(C(C)(C)C(N)=O)c3)ccc1-2 96269647 KVIPUOUWTGQOGD-UHFFFAOYSA-N 463.567 3.668 0 1 JHAF O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@@]1(c1ccc(O)cc1)CO2 100756863 NRZYFYQLHOUGLW-QLVSJNNSSA-N 489.565 3.736 0 1 JHAF COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)N(C)C)CC2 103300633 BEAAZHPTBUOTEZ-HNNXBMFYSA-N 478.998 3.825 0 1 JHAF C[C@@H](Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737458 UHDLRSYRMVRGIY-CQSZACIVSA-N 457.477 3.783 0 1 JHAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21NC(=O)N([C@H](C)c2cccnn2)C1=O 140803337 QVVTZBLTYKFIJL-LGWHRCMSSA-N 485.382 3.879 0 1 JHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1 143725538 BJVCHTDFGPHXOT-INIZCTEOSA-N 476.430 3.832 0 1 JHAF CC(C)(C)c1csc(NC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)n1 148369491 BSZGANMWSXKLIY-INIZCTEOSA-N 454.556 3.957 0 1 JHAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCC1(O)CCCCC1)C21CC1 168455213 PURNWPCHTSAZKZ-OCVGTWLNSA-N 482.444 3.708 0 1 JHAF CC(C)CNC(=O)c1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1 200519601 HXHVMCCJJHMFTF-UHFFFAOYSA-N 469.973 3.817 0 1 JHAF COc1cc(C)cc2cc(-c3c(-c4cnco4)c(CN4CCNCC4)n4ncnc(N)c34)sc12 220095499 PVLAKZNIDMGUHQ-UHFFFAOYSA-N 475.578 3.570 0 1 JHAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1O 263638740 WUESMFFURQTTOA-GZPIORKCSA-N 490.681 3.756 0 1 JHAF Cc1cc(C)cc(C(=O)Nc2cccc(Cc3nccn3-c3ccnc(NC[C@H](C)O)n3)c2)c1 299835364 DRBPWWCXWMAZMU-IBGZPJMESA-N 456.550 3.915 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 299885411 VLWOFJIZLCDFJX-NHRVCYDISA-N 490.984 3.981 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)C(C)C)cc1 586932363 CZVKRUINEAYTQY-INIZCTEOSA-N 470.382 3.576 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586959760 MAIFQPMNBINYQC-PMERELPUSA-N 453.589 3.852 0 1 JHAF COC(=O)c1cc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1 587204898 UOZHESXOVURDAO-FQEVSTJZSA-N 488.500 3.846 0 1 JHAF O=C(O)c1cc2c3c(c1)[C@@]1(Oc4cc(O)ccc4C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N3CCC2 587347659 PKMTZBDSOYLPGX-LVXARBLLSA-N 459.429 3.777 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356461 JXPSYDLWBZEABU-SQHAQQRYSA-N 492.455 3.689 0 1 JHAF COC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1 653826111 XVUXQMDIWFXDKH-AWEZNQCLSA-N 499.159 3.570 0 1 JHAF COc1cc(-c2nnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2N)cc(OC)c1OC 653859580 LTPICTWTGSKCCM-UHFFFAOYSA-N 468.457 3.679 0 1 JHAF COc1cccc(I)c1[C@H]1N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640391 OQJDFNNURAIJST-CJNGLKHVSA-N 493.219 3.887 0 1 JHAF COc1ccc2c(c1OC)[C@@H](c1[nH]nc3ncc(F)cc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807677 LYXRVUUTEWJOCE-QHCPKHFHSA-N 499.502 3.953 0 1 JHAF CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 1911580796 GQWZALFCLDCFLS-UHFFFAOYSA-N 474.546 3.751 0 1 JHAF C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356288863 LXIQYYFXMAZMLL-CUYJMHBOSA-N 468.550 3.511 0 1 JHAF COc1cc([C@H]2Oc3c(OC)cc(C=CC(=O)NCCc4ccc(O)cc4)cc3[C@H]2CO)ccc1O 2356534254 ICUAPJINGJGHPQ-AJTFRIOCSA-N 491.540 3.697 0 1 JHAF COc1ccc(CN[C@@H]2C[C@H](O)[C@H](CO)[C@@H]2Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)cc1 2356656622 LPOGHXMJUSNHNA-KEZOAJOQSA-N 487.522 3.861 0 1 JHAF CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNC(=O)NCc3ccccc3)n(C)n2)cc1 2356835922 KVLUZHHTXPAFKB-HVCNVCAESA-N 472.637 3.830 0 1 JHAF O=C(c1cccs1)N1CCC(c2nc3n(Cc4c(Cl)cccc4Cl)[nH]nc-3c(=O)n2)CC1 103743621 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3.654 0 1 JHAF O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12 40406462 MRYPGIZXEPTDIX-UHFFFAOYSA-N 486.491 3.916 0 1 JHAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)CCc4cccnc4)cc3)c(F)c2)C(=O)O1 40424086 SPVYPLKURXLGGV-QHCPKHFHSA-N 490.535 3.598 0 1 JHAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1ccsc1 43527403 WRPXAZPCMMYULM-SELNLUPBSA-N 457.619 3.541 0 1 JHAF biogenic O=C(C[C@H](c1ccc(Cl)cc1)c1cccc(F)c1)N1CCN(Cc2nc(CO)co2)CC1 66258686 XLOARWLMXQBVDV-JOCHJYFZSA-N 457.933 3.826 0 1 JHAF O=C(Nc1ccccc1C(F)(F)F)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72176562 KRLOAMFPRATHRO-MNEFBYGVSA-N 458.440 3.742 0 1 JHAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCC(C)(C)N(C)C)C3)cs2)c1 82081549 AYAJTXGEAVWIIQ-INIZCTEOSA-N 475.611 3.563 0 1 JHAF Cc1ccccc1-n1c(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88345649 JVSKAORNPFJUFF-UHFFFAOYSA-N 476.544 3.778 0 1 JHAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95599015 ILKSBHKNMUZCNR-CYXNTTPDSA-N 474.557 3.824 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95865987 KDOGUMMXEBUIJK-OYRHQHFDSA-N 463.484 3.835 0 1 JHAF C[C@H](Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21)c1ccccc1 101007563 FWPOEHQMYGFYCF-HNNXBMFYSA-N 460.515 3.573 0 1 JHAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC(N2CCCC2=O)CC1 144226113 UZIXXAFPUSYDLZ-UHFFFAOYSA-N 481.560 3.991 0 1 JHAF CCCCS(=O)(=O)N1CCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166840850 DNMLESRNFLMWDM-UHFFFAOYSA-N 458.584 3.602 0 1 JHAF O=C(O)CCC/C=C/C[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1CNC(=O)CNC(=O)CCCC1CCCCC1 169370490 FROYJQAZOBNQDJ-JELXIGDYSA-N 462.631 3.964 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(Cl)c3F)C[C@@H]3C[C@@H]32)c2ccccc21 205056196 LITIXFKLXUKKLH-NBHSMZAVSA-N 455.877 3.994 0 1 JHAF COc1cc2c(cc1OCCN1CCC(N)CC1)N(C(=O)/C=C\c1ccccc1Cl)CC2 206904024 GBZXYTQQHBVIDY-SREVYHEPSA-N 455.986 3.753 0 1 JHAF O=C(CCCN1c2ccccc2N(Cc2ccc([C@H](O)C(F)(F)F)cc2)S1(=O)=O)N1CCCC1 299858544 DSDMAEGDPQPCMJ-QFIPXVFZSA-N 497.539 3.756 0 1 JHAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](N=c2cnc(C(F)(F)F)c[nH]2)C3)c1-c1ncccn1 473179372 HPNLHVSBEJZSNM-XIRDDKMYSA-N 454.456 3.540 0 1 JHAF CC(C)(C)c1cccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 586958721 ICMPAVJNLSJDQH-UHFFFAOYSA-N 466.563 3.802 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cc(N)c(N)cc5F)[nH]c4c3)cc2)CC1 587137385 XQQLIYRTKCPEHP-UHFFFAOYSA-N 487.583 3.576 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597386 USYLSZYEPATANC-NWOVYYGNSA-N 453.491 3.606 0 1 JHAF CCCCN(CCCC)c1ccc(-c2nn(C(=S)NCC(=O)NC)c(=O)c3ccccc23)c(O)c1 587665755 NORCESBOXGNUQB-UHFFFAOYSA-N 495.649 3.644 0 1 JHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CS(=O)(=O)Cn1cc(Cl)cn1 587866054 CKRMZBSQJQDYAS-UHFFFAOYSA-N 476.864 3.530 0 1 JHAF Fc1ccc(-c2csc3ncnc(N4C[C@@H]5C(COCCN6C[C@H]7C[C@H]6CO7)[C@H]5C4)c23)cc1 653767507 OOTPQZPAHPTHKP-YRPNKDGESA-N 466.582 3.669 0 1 JHAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](CC(=O)C(F)(F)F)(c3ccc4c(c3)OCO4)N12 962665136 KYDAVHWXMSKPRE-ZEQRLZLVSA-N 486.446 3.827 0 1 JHAF COc1cccc([C@@]2(c3ccc(C4OCCO4)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963527914 REPPHVOBOXVBAM-WXVAWEFUSA-N 461.514 3.645 0 1 JHAF Cc1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](C3CCCCC3)(C(F)(F)F)C2)cc1 1772654831 XXZIMJLQPQZXKY-QFIPXVFZSA-N 484.540 3.758 0 1 JHAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(Cl)nc3)c(O)cc2Br)C1=O 1857553900 DQSSCCHGXLBPMP-DXNYSGJVSA-N 456.705 3.843 0 1 JHAF Cc1cn(C/C=C/C[P@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccccc2)c(=O)nc1O 1857639893 VSYTUMCTBAWIQL-ODTSOOLSSA-N 497.488 3.807 0 1 JHAF CC=C(C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@@H](O)[C@H]1O 2356337653 ZJDFOCVQLXHEEJ-BOVOFPRDSA-N 450.616 3.835 0 1 JHAF C[C@@H]1C[C@@H]2[C@](C)(CC[C@]3(C)[C@@H]4CC[C@@]56C(=O)O[C@@](O)([C@H](O)C[C@@H]5[C@]4(C)CC[C@]23C)[C@@H]6C)[C@H](O)C1=O 2356605842 TWNKKYKNBCSENE-NSNXWUKHSA-N 488.665 3.844 0 1 JHAF CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356645336 MFEVBBHCDHXRAO-DZQMFUSXSA-N 466.703 3.742 0 1 JHAF CN(Cc1ccc(-n2cccn2)cc1)C(=O)C1=CNN2C1=N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 104007796 VBVAIALJBQKLEZ-AZUAARDMSA-N 470.455 3.602 0 3 JHAF O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1 205220050 VWUSBHBDCUUDFR-DOMZBBRYSA-N 464.824 3.801 0 3 JHAF COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2489300 VHCVZQBRPAHTQD-WMZHIEFXSA-N 459.631 3.778 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)cc2F)C1 4208487 HWKQDSARYWLSRR-BSIFCXSSSA-N 464.324 3.961 0 1 JHAF CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1 14974239 STNJCYKOXYBBIA-KRWDZBQOSA-N 458.522 3.872 0 1 JHAF in-vitro COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4cc5ccccc5s4)CC3)[C@@H]1CO2 22930628 IHCKEJIXIYLTFT-RDPSFJRHSA-N 479.602 3.848 0 1 JHAF CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@H](N(C)C)C4)nc3c2)n1 27548822 RGVZJIADHIMQML-RQMBKDMJSA-N 495.649 3.688 0 1 JHAF NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 28902971 WDJUUISIVREQHL-UHFFFAOYSA-N 470.556 3.933 0 1 JHAF O=C(O)CCc1cc(=O)n(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc12 29128432 PJFPNZWEAPQLGV-UHFFFAOYSA-N 495.539 3.955 0 1 JHAF COc1cccc(-c2cc([C@@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1 36242967 ZINRKMQKYFVMPO-QGZVFWFLSA-N 474.473 3.538 0 1 JHAF Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 49070215 NOQUFNXYRUTQRV-GVAUOCQISA-N 475.637 3.535 0 1 JHAF COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccnc2)cc1 52627013 WPYDZJMOARSIDS-RUZDIDTESA-N 491.588 3.598 0 1 JHAF CC(C)(C)OC(=O)CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1 66258834 QFCWGKYRLYQECX-UHFFFAOYSA-N 455.599 3.988 0 1 JHAF C/C=C(/C)C(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 85801059 HNLUKMPUUDEEQB-KOOYKLTJSA-N 496.512 3.926 0 1 JHAF biogenic,in-vitro O=C1C(=O)N(Cc2cnnn2CCCNc2ccnc3cc(Cl)ccc23)c2ccc(F)cc21 95589569 FOSVJWPVWQZWRT-UHFFFAOYSA-N 464.888 3.851 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 95690721 FHXMSJACTAYBFY-RNHFSVANSA-N 497.640 3.619 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccn1 95702385 DXOPJGHWGZXLLO-IPVFLDMMSA-N 495.645 3.649 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)CC1CCCCC1 95837723 IQYSMTYHXLACAW-KHCICDEESA-N 471.642 3.767 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@@H]21 95892495 JIMHLEHBIHRDBP-VTZPFEBOSA-N 491.588 3.768 0 1 JHAF CC(C)n1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)n3)c2)cn1 101503553 UKAROZPZMLBYFI-INQLNUPPSA-N 472.593 3.840 0 1 JHAF C[C@H](NC(=S)N[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1 141180170 FLZIMWQQPVNOQB-LAUBAEHRSA-N 491.679 3.784 0 1 JHAF CC(C)CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OCCO 169695800 RTEFHYFCPZKXAZ-RPWUZVMVSA-N 462.502 3.601 0 1 JHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccc(F)cc3F)n2)CN1 169707122 KBWDPZHOBNYPSK-GFCCVEGCSA-N 466.366 3.791 0 1 JHAF COc1cc(OC)cc(N(CCCN2CC[C@@H](N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204156417 CMQBIUKGSMOTTQ-HXUWFJFHSA-N 487.608 3.609 0 1 JHAF Cn1ncc(NC(=O)c2nc(-c3ccccc3C(F)(F)F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216889839 QONIFAQIWPABBP-NFAWXSAZSA-N 498.506 3.914 0 1 JHAF O=c1ccc(-c2ccccc2N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c[nH]1 220184843 SNYMYUNLDBJMFK-UHFFFAOYSA-N 466.544 3.830 0 1 JHAF C[C@H](O)[C@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C 255235000 MLCCDIGUABIIFB-PPBDZSOESA-N 496.644 3.772 0 1 JHAF C[C@H](OC(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CC(Br)=NO1)c1cnc2ccccc2c1 299823499 DTOOTFJFKUTADX-QANKJYHBSA-N 475.343 3.510 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299879534 KVKHSCMVZCICSY-VQQACCSASA-N 477.646 3.645 0 1 JHAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCc3cccc(O)c3)nc1-2 586896384 CXLXFMIQCCKWCH-UHFFFAOYSA-N 480.507 3.977 0 1 JHAF CC(C)(Oc1ccc(Br)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586995371 FRZGKRJRDHVEAB-UHFFFAOYSA-N 480.384 3.660 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CC(=O)NCC13CCN(C(=O)OC(C)(C)C)CC3)CC2=O 587475171 MWVTUOOQMFWAPR-RUZDIDTESA-N 458.555 3.586 0 1 JHAF CCNC(=O)COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587754078 IYGDYEISMIIBTR-GTJPDFRWSA-N 451.336 3.735 0 1 JHAF CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587770896 RVTTUTHNFFWDSK-FATZIPQQSA-N 474.374 3.581 0 1 JHAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCN1CCOCC1 587774077 MFCQWMLHSNLJFO-IQMFZBJNSA-N 479.390 3.931 0 1 JHAF COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CS(C)(=O)=O 587848814 IVXUDSKSMFBREV-YUNKPMOVSA-N 456.377 3.939 0 1 JHAF C[Si](C)(c1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1)c1ccccc1CO 962666230 MODNGUOFGYYUPH-BHBYDHKZSA-N 496.683 3.738 0 1 JHAF Cc1ccccc1N1N=C(C(=O)O)[C@@]2(CC1=O)NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962964813 ZTKQUTNHNXYWCD-DEOSSOPVSA-N 487.478 3.738 0 1 JHAF COc1cc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC(=O)Nc1cc(C)on1 963604889 FSJBCGRXPPUCIN-DLUDVSRJSA-N 467.522 3.650 0 1 JHAF Nc1ncc([C@H]2CC[C@@H](O)CC2)nc1-c1ccc(C(=O)NCc2cccc(Cl)n2)c(F)c1 1772599458 CKWAOFOHKBFPRQ-AKAXFMLLSA-N 455.921 3.862 0 1 JHAF NCC1CCC(n2c(I)c(Cl)c3c(Cl)cc(C(N)=O)nc32)CC1 1772634743 USAPQYPKDFTEMB-UHFFFAOYSA-N 467.138 3.737 0 1 JHAF O=C(NCc1ncccc1F)c1nc(CCNCCc2nc3ccccc3[nH]2)sc1Cl 1857569370 QVSXGLHXJIJDML-UHFFFAOYSA-N 458.950 3.512 0 1 JHAF C=CC(=O)NCc1ccc(-n2nc3c(O)n[nH]c(=N)c3c2-c2oc3ccc(C)cc3c2C)cc1 1857593887 GXIHBWCRCZNSHX-UHFFFAOYSA-N 454.490 3.766 0 1 JHAF O=C(COc1c(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c2c1O)N1CCNCC1 1857768864 YVNQQKYLBFROEI-UHFFFAOYSA-N 486.524 3.555 0 1 JHAF COc1ccccc1NC(=O)NC[C@@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O 2356299466 HUSXEZIUPRHBCP-RFWXGWTQSA-N 455.486 3.762 0 1 JHAF COc1cc([C@H](OC(C)=O)[C@@H](C)Oc2c(OC)cc(C=CCO)cc2OC)cc(OC)c1OC 2356407993 RDELZQUACZRQDO-IQMFZBJNSA-N 476.522 3.807 0 1 JHAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2F)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356525073 IOIXXSSZRHSLRS-DWQJTFDBSA-N 475.486 3.992 0 1 JHAF CC(=O)O[C@@H]1CC[C@H](O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC=Cc4ccccc4)[C@@]12C)[C@H]3OC(C)=O 2356671887 OPHVVCVAILFKOM-KZBJUDBVSA-N 458.551 3.634 0 1 JHAF CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 4076261 JJWWCPUSILPAKW-UHFFFAOYSA-N 493.379 3.692 0 3 JHAF Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc5cccnc45)C3)CC2)c1C 6577272 ICFBWUKLTCVZDV-HSZRJFAPSA-N 492.645 3.601 0 3 JHAF Cc1cc(N2CCN(CC(C)(C)O)C[C@H]2C)ccc1N1CCN(Cc2ccccc2)[C@@H](C)C1 199271720 FYCVFJFLHAOSPV-BJKOFHAPSA-N 450.671 3.987 0 3 JHAF CCNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccccc5)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O 199738341 VWYBIUSBHMFIMH-KKPKCPPISA-N 460.578 3.691 0 3 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCOCCO 4152100 FJVDEQKJSDTZRG-BDYUSTAISA-N 474.557 3.969 0 1 JHAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)c21 9504757 HTDOOJUGSFDSDT-UHFFFAOYSA-N 498.830 3.522 0 1 JHAF CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N/C=C/c1c[nH]c2ccccc12 13373550 UTJKZLHQWWNPPP-VGKVPDMSSA-N 474.605 3.875 0 1 JHAF CCOP(=O)(CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)OCC 13734508 SUFFPAPPSXNKNZ-NRFANRHFSA-N 462.483 3.669 0 1 JHAF O=C(O)c1cn(C2CC2)c2c(C(F)F)c(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O 27848664 WNHMYEHPTPIPJB-UHFFFAOYSA-N 458.440 3.833 0 1 JHAF CCc1ncnc(N[C@H](C)c2ccc(OC(=O)NCCCOCCCNC(C)=O)cc2)c1Cl 28887833 VSNICPQDCXAGCS-MRXNPFEDSA-N 477.993 3.887 0 1 JHAF CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)c(F)c21 28954310 IVTUNYRYCDBVQH-UHFFFAOYSA-N 478.568 3.624 0 1 JHAF O=C(NC(=O)c1ccc(I)cc1)Nc1cccc([C@@H]2CN3CCSC3=N2)c1 29343801 JMJYTBFAXVPZDF-INIZCTEOSA-N 492.342 3.713 0 1 JHAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1 38211159 ODKGKAJVBWUVLJ-HSZRJFAPSA-N 466.856 3.809 0 1 JHAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82131042 PYGJXYFPHNKJGH-KRWDZBQOSA-N 468.554 3.910 0 1 JHAF CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCOCC2=O)cc1 84653556 WDPVVDRJNUAHOF-SANMLTNESA-N 499.567 3.776 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95796203 AOKQITJYPODRNX-GCKMJXCFSA-N 485.547 3.794 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2 95889345 RVBUFKBZPAYNJR-APTRMMRNSA-N 497.567 3.651 0 1 JHAF O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)[C@H]1C(=O)c1ccccc1 100308876 YLBYUFDJEBNCQC-PMACEKPBSA-N 466.335 3.687 0 1 JHAF C[C@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccc(F)c(F)c1 101338138 FHCVSUWWTUKUEF-FEYUIWKASA-N 450.476 3.548 0 1 JHAF CC(=O)c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2 102004705 QXHMMHBTMBZCMN-UHFFFAOYSA-N 453.520 3.517 0 1 JHAF CN1CCC(F)(C(=O)N2Cc3c(NC(=O)c4ccc(Cl)c(Cl)c4)n[nH]c3C2(C)C)CC1 114182601 XVVWSZBGXIRNAF-UHFFFAOYSA-N 468.360 3.980 0 1 JHAF CNC(=O)c1cc2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cn3)nc2n1C1CCCC1 117722069 NOWWQZYDSUJIIO-UHFFFAOYSA-N 462.602 3.575 0 1 JHAF C[C@@H]1C[C@@H](O)CC[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)O1 216885403 IVRQASIHZXLORE-JRPNMDOOSA-N 463.510 3.647 0 1 JHAF COc1cc(C(F)(F)F)ccc1-c1cnnc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225045064 HNIPTPDABZGKEH-UHFFFAOYSA-N 461.425 3.915 0 1 JHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(S(C)(=O)=O)cc4)ncc23)ccn1 261078671 BILQFAQCNWCZIX-CQSZACIVSA-N 450.524 3.615 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605843 BDFDPOZVXOHAHO-BKMJKUGQSA-N 476.437 3.500 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805692 HDGNMLCEJXAZOR-ZAMGYDSWSA-N 494.357 3.906 0 1 JHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ncccc1S(=O)(=O)N1CCOCC1 587859845 MXCFSZYYMPIMLS-UHFFFAOYSA-N 483.377 3.661 0 1 JHAF COc1ccc(CN2C=C(C(=O)O)[C@@]3(N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c3ccccc32)cc1 963524138 IXMZTXOZJBANAH-DWACAAAGSA-N 486.524 3.540 0 1 JHAF CC(=O)NC1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1 1772601245 DBWWMSJPXUQEBS-VPUSJEBWSA-N 452.618 3.769 0 1 JHAF COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3cc(OC)c(OC)c(OC)c3)nn2)cc1 1857618620 IVAFMIIBXLVWCZ-UHFFFAOYSA-N 491.529 3.909 0 1 JHAF O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2cc(Cl)ccc2O1 1857637639 NAONRRZGNCDMJJ-ODGPQVTHSA-N 466.969 3.713 0 1 JHAF O[C@H]1[C@H](O)[C@@H](CNCc2ccc(Cl)c(Cl)c2)O[C@@H]1CNCc1ccc(Cl)c(Cl)c1 2178320200 OKNJKGKFABUDOX-UAFMIMERSA-N 480.219 3.669 0 1 JHAF CC1=C[C@H]([C@@H]2Oc3cc4c(c5c3[C@H](CC5)[C@@H]2C)CC[C@@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]32C4)OC1=O 2356606448 QFKYMFWLPPOWOB-NZSFIUBHSA-N 464.558 3.953 0 1 JHAF 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 2356755041 CNFLPGMYCVAPPL-ZBADUTCFSA-N 461.687 3.987 0 1 JHAF Fc1ccc(CN2CCOCCOCCN(Cc3ccc(F)c(F)c3)CCOCC2)cc1F 143686602 VKJGYNVQCGVZTH-UHFFFAOYSA-N 470.507 3.611 0 3 JHAF O=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 199391904 GSOLSQQAFNSOQP-UHFFFAOYSA-N 469.467 3.664 0 3 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCc1ccc(OC)c(OC)c1)CC(C)(C)O2 771244 LJIJRRAWDSOLGL-PZJWPPBQSA-N 456.583 3.639 0 1 JHAF COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 2489283 NYLAXWDGARSIDG-HSZRJFAPSA-N 458.599 3.695 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4081406 MEYCRBYEBNRLRV-URVUXULASA-N 455.942 3.615 0 1 JHAF Cc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)cc1F 9610617 PBTVTJQFZFZNNL-QHCPKHFHSA-N 467.522 3.677 0 1 JHAF COc1ccccc1CNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958671 VTXSKFRFGRSNNQ-DFHRPNOPSA-N 488.588 3.943 0 1 JHAF biogenic O=C(O)CCCC(=O)N1CC[C@@H]2[C@@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1 25229665 DLSFYAYOAXZDAR-DENIHFKCSA-N 487.915 3.672 0 1 JHAF biogenic Cc1cc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c(C)cc1CN 25968003 GJDJNBSHKVIDLY-IXCJQBJRSA-N 484.644 3.529 0 1 JHAF COC(=O)[C@@H]1C[C@@]2(Br)c3ccccc3N3C(=N)[C@](Cc4ccccc4)(N4CCCC4)N1[C@H]32 45497218 QVIVDUBOAOMURT-MNPDLOSFSA-N 495.421 3.696 0 1 JHAF Cc1nonc1-c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 58590443 JJYWXVYGBJSRKA-SANMLTNESA-N 484.608 3.729 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)OCCc1ccccn1)c1coc(-c2ccc3c(c2)OCO3)n1 82081006 RXAOTLTWNFXTNP-OAQYLSRUSA-N 485.496 3.592 0 1 JHAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 82180828 PXGMTFIYNMAREG-IFMALSPDSA-N 473.614 3.800 0 1 JHAF C[C@H](c1ccc(C=O)cc1)[C@H]1N2[C@H]3C=C[C@@]14CC[C@H]1C[C@@H]5C[C@@H](O)C6(CCCC6)[C@@H]5N[C@H]1[C@@H]4[C@]32O 85547677 OJUUBNUQDFUPFZ-LKEZAOJHSA-N 474.645 3.612 0 1 JHAF biogenic,in-vitro CNC[C@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95848677 XNIDTZXWZJJKTK-QJMRKGMQSA-N 476.577 3.923 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)CC1CC1 95857553 SDJYLABYIVPCPJ-DYLHXGEVSA-N 494.636 3.821 0 1 JHAF CO[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](O)[C@@H](C)C[C@]4(OC(=O)c4ccccc4)C(=O)[C@@]13C)C2(C)C 96927030 MEXBEYZBKLMZMO-HSDYZQCMSA-N 470.606 3.636 0 1 JHAF O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2Cc2ccccc2)CN1C[C@H]1CC[C@H](O)CC1 100800017 CSKFYGCHMOVMQT-GRGXKFILSA-N 468.557 3.718 0 1 JHAF CC(C)C1CCN(Cc2ccc(COc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cc2)CC1 118447098 JBPNVVIHWFBAQI-VWLOTQADSA-N 489.616 3.895 0 1 JHAF COc1ccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1 169354640 ZYEFPZVKGCDVEY-ONBPZOJHSA-N 452.570 3.960 0 1 JHAF Cc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CC[C@@]2(CCOC2)C1 169701426 OYTBGHACGUTJEN-HHHXNRCGSA-N 474.561 3.561 0 1 JHAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=C[C@@H]4CN(CC(=O)N(C)C)C[C@H]4C3)cc12 226093734 CRWIAJZJKDNYIY-HZPDHXFCSA-N 452.505 3.940 0 1 JHAF COCCC1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)CC1 261115723 ISEOSLSDWWTFSJ-UHFFFAOYSA-N 452.555 3.839 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(Cl)c(Br)cnc2[nH]1 586945266 FCKHSEQMRYGPSW-NSHDSACASA-N 485.791 3.807 0 1 JHAF CCOC(=O)c1cc(Br)c2nc(-c3cccnc3S(=O)(=O)C(F)(F)F)[nH]c2c1 587127541 WIOZXVLJRUXKHW-UHFFFAOYSA-N 478.246 3.858 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(N(C)C)cn5)nc4c3)cc2)CC1 587194278 BRKONGCNLPFYBW-UHFFFAOYSA-N 469.593 3.691 0 1 JHAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)N2CCCC2)cn1 587658005 HPYFFQKFRCLHBT-UHFFFAOYSA-N 468.485 3.510 0 1 JHAF Cc1oc2cc(OC[C@H](O)CSC(=S)N3CCN(c4ccccc4)CC3)ccc2c(=O)c1C 1772627771 ILWMBKLVAMROJR-FQEVSTJZSA-N 484.643 3.990 0 1 JHAF CC(C)[C@H](CCO)CC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356665723 CQDRJWAYTUMGAI-MUBKOALNSA-N 480.730 3.990 0 1 JHAF CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O 36386503 ZREFFNDFIOVSIG-HULNYRCFSA-N 452.938 3.690 0 3 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61905564 RZFPPEHDLUUKBG-LJQANCHMSA-N 475.781 3.685 0 3 JHAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCCN2CCCC2=O)c(OC)c1OC 4310716 GUBMUFVQIRIUDF-UHFFFAOYSA-N 497.523 3.916 0 1 JHAF CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)CC(C)(C)C)C(=O)c1nc2ccccc2o1 29124658 YZMCWHKIJBLPLG-HKUYNNGSSA-N 457.571 3.597 0 1 JHAF CC[C@@H](OC)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29476050 ALIRVHZKPWQTAP-UVTIVQHFSA-N 468.890 3.777 0 1 JHAF CC(=O)Nc1ccc2c(c1)[C@H](N1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2 36351753 PHWDAICGTWFRGW-JOCHJYFZSA-N 463.509 3.772 0 1 JHAF O=C(O)Cc1cc(S(=O)(=O)c2ccc(Sc3ccc(C(=O)O)cc3)cc2)ccc1C(=O)O 40862806 VFPHZBGPKAROOX-UHFFFAOYSA-N 472.496 3.694 0 1 JHAF COc1cc(C(C)C)c(Oc2cnc(NCCN(C)C)nc2N)cc1I 40954761 XSDJZRXMAHCOAO-UHFFFAOYSA-N 471.343 3.561 0 1 JHAF CN(C)CCc1ccc(OCCCNC(=O)c2cc(Br)c[nH]2)c(Br)c1 45358743 OKRQYCNXUDRKKP-UHFFFAOYSA-N 473.209 3.843 0 1 JHAF biogenic CCOC(=O)CCCNC(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@H](C)C3 66167217 PFWYQZNAIUDNDS-GOSISDBHSA-N 467.566 3.533 0 1 JHAF Cc1ccccc1Cn1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)c2nc(O)ccc21 73195733 CIKYKKRKUQNEKC-UHFFFAOYSA-N 470.529 3.548 0 1 JHAF C[C@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207243 RLRZVWQVNLDKRK-ZDUSSCGKSA-N 464.419 3.522 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C 95687622 IMIQGXKVYPGKJV-WYEJZRMESA-N 493.604 3.682 0 1 JHAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95728323 DSEZBODCDYBDES-WLHSWILPSA-N 480.609 3.524 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccccn1 95729892 YSAZLHYQJMWLKK-ZYLNGJIFSA-N 464.610 3.786 0 1 JHAF CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95872610 LMVCYSKFVOVAPA-RLSLOFABSA-N 467.610 3.761 0 1 JHAF C/C=C(\C)C(=O)O[C@@H]1[C@]23O[C@@]2(C[C@@H]2CC[C@@H](OC(=O)/C=C\SC)[C@@H](C)[C@@]21C)OC(=O)[C@@H]3C 100774370 DDMWYCBISCBTIJ-GJCONJRDSA-N 464.580 3.767 0 1 JHAF endogenous,in-man Cc1cc(-c2noc(-c3sc(C)c(CC(C)C)c3C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103257903 AXAPDELCHKZJAZ-IBGZPJMESA-N 487.622 3.745 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104249300 BSOLNZDTGDPAQI-NOZRDPDXSA-N 485.028 3.584 0 1 JHAF COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CC[C@H](N(C)C)C5)ccc4c3c2)c1 113204971 OMYRREZWXIXXHW-IBGZPJMESA-N 456.546 3.872 0 1 JHAF Cc1nc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)cs1 116185878 JPQWVJNFWVVXHS-QGZVFWFLSA-N 462.470 3.783 0 1 JHAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1 116254277 MMORJIANJCDUHM-HSZRJFAPSA-N 470.403 3.766 0 1 JHAF O=C(c1cc(-c2cnn(CCO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CCCC1 142083411 JHLHDHLUOOLDCK-HSZRJFAPSA-N 457.452 3.557 0 1 JHAF CCc1nc(-c2nc3ccccc3[nH]2)c(N2CCN(C(=O)Cn3ccc4cccnc43)CC2)s1 143565322 KYWSSMSPIONJII-UHFFFAOYSA-N 471.590 3.947 0 1 JHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](S(=O)(=O)c4ccccc4)[C@H]3C3CCCCC3)cc2)no1 169696411 XZKAXMFBAOMQCC-GGAORHGYSA-N 479.558 3.752 0 1 JHAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1 199014458 RLYMQNQYCHGICP-UHFFFAOYSA-N 482.830 3.960 0 1 JHAF COc1ccc(CNc2nc(N3CCC4(CC3)CC4)ncc2C(=O)NCc2ncccn2)cc1Cl 211328956 BMDHRXZKXUVMEA-UHFFFAOYSA-N 493.999 3.851 0 1 JHAF C[C@H]1CCCCN1CCCNc1ncc(C(=O)NCCc2ccccc2)c(NC[C@H]2CCCO2)n1 253681814 FCEOOKKZILVMGX-JTHBVZDNSA-N 480.657 3.716 0 1 JHAF O=S(=O)(c1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1)C(F)(F)F 586968654 BRKYOJMBDCGCNW-UHFFFAOYSA-N 484.437 3.927 0 1 JHAF O=C(O)[C@@H]1[C@@H](c2nc3cnnc(O)c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012004 VZFZXRWZMBYCHL-KWESATGZSA-N 478.934 3.688 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587347348 ULZMBGJYPKEAIK-SAYMBASOSA-N 489.499 3.851 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)nc2CN2C(=O)c3ccccc3C2=O)N1 587762500 FPPQAOHZSSDPAG-GTJPDFRWSA-N 483.341 3.742 0 1 JHAF Cc1nn(C)c(N2CCOCC2)c1[C@H]1c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961752141 UYPSTIQRMPIUOV-HSZRJFAPSA-N 467.614 3.806 0 1 JHAF COc1ccc2c(c1OC)[C@@](C)(c1cccnc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963776492 NJWKVYSSRAMOHY-HHHXNRCGSA-N 471.513 3.817 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccc4OC(F)(F)F)CC3)n2)c1 1772571480 IXBXLWOYCXSFAO-UHFFFAOYSA-N 488.470 3.921 0 1 JHAF CC(C)Nc1cccc(CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCCc2cccnc2)c1 1772585749 QPDRQFJQWPDQGW-QHCPKHFHSA-N 459.612 3.762 0 1 JHAF O=S(=O)(Cc1ccccc1)Nc1ccc([C@@]2(O)CSC(=S)N2Cc2cccnc2)cc1 1857629387 ZDEQJATXMBCRPI-QFIPXVFZSA-N 471.629 3.703 0 1 JHAF CCOC(=O)[C@H]1C(C(=O)OC)=C(C2=CCCCC2)c2ccccc2N1S(=O)(=O)C(F)(F)F 13814347 TXFTZLKWULBMRE-GOSISDBHSA-N 473.469 3.715 0 3 JHAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC 775658 BVNTXEYDBLTMAD-QGZVFWFLSA-N 468.550 3.998 0 1 JHAF COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C1 8598618 VUDMWADCGXPIMK-INIZCTEOSA-N 491.997 3.663 0 1 JHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccccc3Cl)=NO2)cc1 13489900 SXAWPMGMERQKRL-FQEVSTJZSA-N 455.923 3.786 0 1 JHAF CN(C(=O)CNC(=O)CN1CCCCC1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 26644797 JIKTXDSTDCJSON-UHFFFAOYSA-N 462.377 3.789 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)CCO1 27706743 YMDDXYWRDJZWSF-OAHLLOKOSA-N 457.880 3.580 0 1 JHAF OC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 28817136 ISWJWVDIXBDXGN-UHFFFAOYSA-N 471.540 3.967 0 1 JHAF N[C@H]1CCCC[C@@H]1NC(=O)c1c2c(c3c4c(ncnc14)[C@H]1C=CC=C[C@H]1C3=O)N[C@@H]1CCCC[C@H]1N2 29404183 ORPDMRSRFMGQCB-XNIJUTNWSA-N 484.604 3.800 0 1 JHAF Cc1cccc(CNc2cc(N3CCS(=O)(=O)CC3)cc(CSc3nc(C)c(C)o3)n2)n1 45245714 DLJVHOHIVQJGAG-UHFFFAOYSA-N 473.624 3.529 0 1 JHAF O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)[C@@H]1NS(=O)(=O)c2ccccc2[C@@H]1O 49032874 NIXRJYAVIHNUGH-UXHICEINSA-N 463.342 3.993 0 1 JHAF O=C(N[C@@H](CCc1ccc(F)cc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1 70460268 GXVQRGKWWGSXBX-OALUTQOASA-N 492.345 3.667 0 1 JHAF COC(=O)CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC 84724858 QNBRMLORSFOWOK-UHFFFAOYSA-N 457.552 3.621 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@H]1C 95662146 IUUJDXFVEZPDPG-NXMSCROESA-N 473.614 3.558 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CN(Cc2cccc(F)c2)C1 95665014 MWEYVCBGCIXEHQ-XMMPIXPASA-N 477.580 3.755 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)CC1CC1 95709379 CNGAJTGATCBZHJ-RHGYRFJNSA-N 476.614 3.603 0 1 JHAF COc1cccc(CN2CC3(CN(Cc4ccccn4)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)c1 95867418 MIXUGIDMCUQDBF-AREMUKBSSA-N 484.600 3.883 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H](CO)N3)c1 95877671 MNZGFLZMTBDIFL-AQHOXQCLSA-N 469.585 3.974 0 1 JHAF CNC(=O)C(C)(C)c1n[nH]c2c1[C@@H](c1ccccc1OC)N(c1ccc(-c3ccon3)cc1)C2=O 96177166 JVMACEIIAGASHP-JOCHJYFZSA-N 471.517 3.847 0 1 JHAF CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4)ncnc3cc2OC)CC1 96921646 BXTOOTSRYZITQN-UHFFFAOYSA-N 455.946 3.625 0 1 JHAF COC(=O)/C1=C/[C@H]2[C@@H](C[C@H](OC(=O)/C=C\c3cn(C)cn3)[C@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@@H]2C(C)C 101582638 VHZOZCRALQEBDG-IBVHABIXSA-N 496.604 3.737 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c1 104199961 ANWDLMNFSOROLB-ILBGXUMGSA-N 485.028 3.584 0 1 JHAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 104421128 WNUZILYPCDRRLU-NGYIFUPDSA-N 471.642 3.921 0 1 JHAF CN(C)C(=O)c1cc2c(Br)ccc(N3CCN(CCc4ccccn4)CC3)c2o1 114866996 BTFWJDZGWBIYQQ-UHFFFAOYSA-N 457.372 3.657 0 1 JHAF CN(Cc1ccccn1)C(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 114867778 JUHQRDJLVVSGKB-UHFFFAOYSA-N 455.562 3.860 0 1 JHAF COc1ccc(CN(Cc2cc(OC)cc(OC)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115731064 WIGDXGBXBFCLEP-UHFFFAOYSA-N 471.531 3.802 0 1 JHAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(Cc2ccc(C(F)(F)F)cc2)C(=O)CO)c1 117300086 FKEXCRCZWZGXIP-UADZTWIMSA-N 489.538 3.536 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cccc(CO)c2)c1 224445380 TXPXPQQJSTYTNG-LJQANCHMSA-N 473.451 3.963 0 1 JHAF O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@H]1[C@H](Oc1ncc(C(F)(F)F)cn1)C2 226093700 JUOCZJMNBUTRCI-RRQGHBQHSA-N 459.403 3.916 0 1 JHAF CCO[C@@]1(C)[C@H](O)CC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 238780907 MXKOACMDOWPKFA-DUTAQRAISA-N 498.616 3.985 0 1 JHAF CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C 255269582 SZUXICHIYZJLOY-KFKQLNMZSA-N 474.638 3.869 0 1 JHAF O=S(=O)(NCCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)c1ccc(Cl)nc1 586941772 BLUGWIYRUUMPBQ-UHFFFAOYSA-N 483.697 3.914 0 1 JHAF COc1cc(-c2nc3c(N)ccnc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995257 IDXVLXICBREQKF-UHFFFAOYSA-N 468.311 3.996 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cccc(NC(N)=O)c3C)[nH]c2c1 587239822 YAWQVEJVZSRCAB-UHFFFAOYSA-N 451.508 3.838 0 1 JHAF Cn1ncc2c(N3CCC4(CC3)Oc3cc(O)ccc3C(=O)[C@H]4c3ccc(F)cc3)ncnc21 587345452 PNWQHYCAOGXZIC-OAQYLSRUSA-N 459.481 3.606 0 1 JHAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587396477 SSTUDUZEXUWIQU-CLOONOSVSA-N 452.507 3.503 0 1 JHAF O=C(n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587661595 RTINNNJHFLAHAZ-PISAZTPISA-N 470.508 3.825 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)N3CCC(O)CC3)cc2)N1 587769341 PAXKMVZVZXKVII-FATZIPQQSA-N 477.374 3.574 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(C(=O)OC)ccnc2[nH]1 587786157 DAVWKRRZUDUULC-UHFFFAOYSA-N 479.445 3.719 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCSCC3)nc3ccccn3c2=O)N1 587858060 XNTQULMHPCFFQZ-ZUOKHONESA-N 489.414 3.773 0 1 JHAF COc1cc([C@H]2C3=C(COC3=O)N(C3CCCC3)c3cc4c(cc32)OCO4)cc(OC)c1O 653823208 DDUSBIINZUBOBK-JOCHJYFZSA-N 451.475 3.844 0 1 JHAF COc1cc(C)c(CNC[C@H](NC(=O)c2cc(C)on2)c2cccc(CCCC(N)=O)c2)cc1C 653843466 ABXGKXXVKBGUTP-DEOSSOPVSA-N 478.593 3.677 0 1 JHAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@]23N[C@H](C)Cc2c(OC)ccc(OC)c23)N1C(=O)OC(C)(C)C 963636138 PTZUBMVHLAHYKX-VQUDLWBWSA-N 474.598 3.784 0 1 JHAF O=C1CCc2cc(CO)c(OCCCN3CCN(c4cccc5sccc45)CC3)cc2N1 1772605888 KVJMESRMJOEXDV-UHFFFAOYSA-N 451.592 3.869 0 1 JHAF COc1ncc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C)cn1 1857573074 NXWYKXBJWDAUGL-UHFFFAOYSA-N 468.579 3.914 0 1 JHAF COc1ccc([C@H](C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2ccc(O)nc2)cc1 1857647304 PLOUVPYZEDJWSN-HSZRJFAPSA-N 463.610 3.793 0 1 JHAF Cc1ccc(N2N=C(c3ccccc3)C[C@H]2Cn2cnc3c(N4CCOCC4)ncnc32)cc1 1857653935 GOXFAVYAVGYGND-QFIPXVFZSA-N 453.550 3.655 0 1 JHAF c1ccc2c(c1)CN[C@@H](CN(CCCN1CCN(C3CC3)CC1)[C@H]1CCCc3cccnc31)C2 1857746715 LFAGRDZGDMHKES-IAPPQJPRSA-N 459.682 3.646 0 1 JHAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1CC(=O)O)n([C@H](C)c1ccccn1)c(=O)n3C 1911575287 IUCDPNZYVBZPMW-CQSZACIVSA-N 457.490 3.791 0 1 JHAF C[C@H]1CN(CC[S@@](=O)C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1C[C@@H](C)O 1911576346 OTDIVKIWFIAMSC-NGEUDUITSA-N 450.595 3.578 0 1 JHAF CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCCC(C)C)C2 95569599 GCAFMHKEASDRTR-BCHFMIIMSA-N 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IDLZDNFSWJZNPK-UHFFFAOYSA-N 477.012 3.855 0 1 JHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CCN(CC)C(=O)C2 962982389 AIVUTJSEIZJWCP-SANMLTNESA-N 484.980 3.853 0 1 JHAF CN1C(=O)C[C@@H]2CN[C@]3(C=C(CO)OC=C3OCc3cccc(C(F)(F)F)c3)c3cccc1c32 963020015 FXMWHWRXZHHZKB-VOIUYBSRSA-N 472.463 3.919 0 1 JHAF CCO[C@@H]1C[C@@]2(c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)[C@@H]1SC 963059222 BSLBGMIRHKGWGG-HUDNIVQBSA-N 490.622 3.901 0 1 JHAF CCOC(=O)C1([C@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CCN(C(=O)OC(C)(C)C)CC1 963233113 TUFVNTDFUVVSNN-HFZDXXHNSA-N 497.592 3.629 0 1 JHAF CS(=O)(=O)c1ccc2c(c1)CCN2c1ncnc2c(C3CCN(c4ncc(F)cn4)CC3)coc12 1772610028 BGISZAOEDJUGHK-UHFFFAOYSA-N 494.552 3.634 0 1 JHAF Cc1cc2c(cc1C)[n+](=O)c(C(=O)NCCNc1ccnc3cc(Cl)ccc13)c(C)n2O 1857772069 YOSGKVGTDGZANJ-UHFFFAOYSA-O 452.922 3.762 0 1 JHAF COc1ccc(C=CC(=O)N2CCCCNCCCN[C@H](c3ccccc3)CC(=O)NCCC2)cc1 2356389498 XHTALCPRDZVQLY-MHZLTWQESA-N 492.664 3.538 0 1 JHAF O=Cc1ccc([C@H](C2CCCCC2)[C@@H]2[C@H]3C=C[C@H]4[N@]2[C@@]4(O)[C@@H]3[C@@H]2CC[C@@H]3[C@H](O)CC[C@H]3N2)cc1 2356494340 ATXNMSHRAPSDJX-VKWRCQBWSA-N 462.634 3.612 0 1 JHAF C[C@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356531928 NZZRSRDTGUQSIJ-WNMHHDFXSA-N 450.660 3.562 0 1 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2F)[C@@H]1c1cccc(Br)c1 72135041 CQZKINNJGUNMQM-GOSISDBHSA-N 454.317 3.823 0 3 JHAF COc1c(C(=O)NCCN2CCN(c3ccccn3)CC2)cc(Br)c2ccccc12 592384 KDPMUYMEKOJROI-UHFFFAOYSA-N 469.383 3.558 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4044219 GLFLHXDNDDMBAK-ISKFKSNPSA-N 486.975 3.766 0 1 JHAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H](C)CN(C)C 4049303 HHSNPRHFRDMVDV-RFVSGWPVSA-N 460.372 3.616 0 1 JHAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCC2)C(=O)O)cc1 13488144 POLDUUDTCKSSFP-QHCPKHFHSA-N 493.581 3.871 0 1 JHAF COc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 13756890 DIEABLOXDOWYQT-AWEZNQCLSA-N 455.864 3.854 0 1 JHAF Cc1noc(NS(=O)(=O)c2ccsc2COc2ccc3c(c2)OCO3)c1Br 28008607 PSJPXXLGYRBSEJ-UHFFFAOYSA-N 473.326 3.916 0 1 JHAF CC(=O)N1CCc2cc(OCc3ccccc3)ccc2[C@H]1C(=O)NCCN(C(C)C)C(C)C 28341811 PQLFOYJTEWVCHN-SANMLTNESA-N 451.611 3.946 0 1 JHAF CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1Cl 28827121 FRXWQHQATAUDCR-UHFFFAOYSA-N 464.975 3.604 0 1 JHAF CCCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36356198 GQRWPYCUDUHYTO-BXVDYULQSA-N 491.679 3.789 0 1 JHAF biogenic CN(CCNC/C=C/c1ccc(Br)cc1)S(=O)(=O)c1cccc2cnccc12 40394340 GEOOHIQBQVMRHI-ONEGZZNKSA-N 460.397 3.921 0 1 JHAF Oc1cc(O)c(Oc2cc(O)cc(O)c2Oc2cc(O)cc(O)c2-c2c(O)cc(O)cc2O)c(O)c1 40864316 DUSGAYNDQIKXHD-UHFFFAOYSA-N 498.396 3.994 0 1 JHAF biogenic,in-vitro Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(N)=O)c1 72171988 VSRXOYUFPAOENW-UHFFFAOYSA-N 478.293 3.934 0 1 JHAF NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(Cl)c1)n2CCCO 82191254 BTERPWBBGZTEGW-IBGZPJMESA-N 476.364 3.559 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 82197505 ROCYOKNWOYJBBQ-ZJIPKHSISA-N 494.632 3.948 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82199809 ZKDDQJNDRDQNKP-NXCFDTQHSA-N 483.653 3.871 0 1 JHAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82208548 WXFSRYPUAWDPHG-PUUVEUEGSA-N 478.633 3.960 0 1 JHAF NCc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1 95587138 WZZSMRPQWMDPQL-HSZRJFAPSA-N 484.947 3.945 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95687939 MZTUVCNMNHWJBB-QJMRKGMQSA-N 471.573 3.790 0 1 JHAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95857124 KCNSNDYEXGJQPQ-ZSDSOXJFSA-N 494.514 3.789 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@H](C2)N3C(=O)OCc2ccccc2)nc1 100071153 JSIUIABSNRSYTH-NHCUHLMSSA-N 457.534 3.906 0 1 JHAF COc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)c(-c2ccc(Cn3cncn3)cc2)c1 103244572 KPFPDUABAHRHHO-UHFFFAOYSA-N 478.530 3.617 0 1 JHAF COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC 103249556 KXPADQKFKCAVSF-UHFFFAOYSA-N 453.915 3.927 0 1 JHAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)CCCO)c1 117298488 BAKFWQMCLDCKJU-QEIWAGNOSA-N 455.643 3.677 0 1 JHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(Nc4ccccn4)nc3n2)cc1CO 139009827 BFXWZSOPJFGJDB-INIZCTEOSA-N 458.522 3.556 0 1 JHAF COc1ncccc1CN1CC[C@@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1 148665297 QPPZPGXPUCEHRR-JOCHJYFZSA-N 453.583 3.758 0 1 JHAF COC(=O)[C@@H]1C[C@H](O[C@H]2CCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 169323846 ZENJJVXHAVZHMF-YRHHSEEYSA-N 460.523 3.590 0 1 JHAF COC(=O)COc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695143 GASQONKTEMWBOQ-XZOQPEGZSA-N 490.512 3.782 0 1 JHAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695629 ZNDBQPOMHLTOLM-RPWUZVMVSA-N 491.544 3.959 0 1 JHAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(I)cc1 169695640 VFQDZWVJUSDRCA-RBUKOAKNSA-N 491.325 3.936 0 1 JHAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(I)cc1 169695641 VFQDZWVJUSDRCA-OALUTQOASA-N 491.325 3.936 0 1 JHAF Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC(C)(O)C2)cn1 224394024 OMNGZDDGHDXJRC-UHFFFAOYSA-N 459.428 3.569 0 1 JHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@H]2CCc3ccccc3C2)CC1 299819614 ATVKUZFIIMBIEZ-QFIPXVFZSA-N 459.512 3.573 0 1 JHAF COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2cccc(C(=O)O)c2)cc1 299824771 HQYRWCZPDMSTSN-UDWIEESQSA-N 457.442 3.848 0 1 JHAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1 299836456 NGEDNFKTVIOWEY-UHFFFAOYSA-N 454.939 3.991 0 1 JHAF COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]23 299857076 CJGOMSOCISJBDM-WGGAAMBXSA-N 486.556 3.688 0 1 JHAF C[C@@H]1[C@H](NC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C 299887929 ZQLKTWMFWPEVKA-DAVRVPEWSA-N 490.648 3.896 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)CC2)cc1 586954905 JZIJYIZPNSMAAF-UHFFFAOYSA-N 487.525 3.733 0 1 JHAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(S)nc(S)nc3[nH]2)C[C@@H](C)O1 586970076 UVDGOQRHHFFGFM-GHMZBOCLSA-N 471.637 3.779 0 1 JHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 587534488 DZJTXIBIBWZZEZ-BDYUSTAISA-N 474.465 3.951 0 1 JHAF Cc1c(C(=O)C[C@@]2(c3cnn(C)c3C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587766813 XEPBIMVCWYLUAD-YTEVENLXSA-N 474.378 3.723 0 1 JHAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587769817 QOGCFEPGSPNETB-VUCVNMQBSA-N 471.367 3.748 0 1 JHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587859337 VZWXQDPQOBHUBI-DBLBYYFGSA-N 481.387 3.972 0 1 JHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O 587872668 QIKVJJYUJDAQKB-UHFFFAOYSA-N 495.532 3.961 0 1 JHAF COC(=O)c1ccc(OCc2cc([C@@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)ccc2OC)cc1 963558103 ZXHJDCNXHGDROP-DHLKQENFSA-N 477.513 3.763 0 1 JHAF COc1ccc(C2CC3(C2)c2cc(O)ccc2C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc2ccccc2)cc1 963667985 QKFKPVXBDBNUAR-SVPIUHBJSA-N 486.568 3.582 0 1 JHAF Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)s2)nc1 1857543096 FUGSGMMXUVQDOY-GHTZIAJQSA-N 494.669 3.951 0 1 JHAF CN(C)CCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cccc(O)c2n1 1857656767 JJYUCJIZTWRMMC-OAQYLSRUSA-N 472.633 3.824 0 1 JHAF OCC1CCN(c2nc(=NCc3cccc(F)c3)nc(Oc3c(F)c(F)c(F)c(F)c3F)[nH]2)CC1 1857773537 BSQZMKKFRLFNRY-UHFFFAOYSA-N 499.415 3.741 0 1 JHAF O=C(NC[C@@H]1OC[C@H](N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@@H]1O)c1ccccc1 2356358963 ALPBPJPGPXYATO-SDHOMARFSA-N 452.501 3.525 0 1 JHAF O=C1[C@H]2C[C@@H](CN2C(=O)C2CCOCC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356462229 KCRORCMONJLMTQ-PZJWPPBQSA-N 490.478 3.907 0 1 JHAF CC(=O)O[C@@H]1C[C@H](C)CN[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@@H]2C 2356678969 ZVKJYCIUIADOCW-CHGSZDJSSA-N 487.681 3.799 0 1 JHAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@@H](CC(=O)NCCCN(C)C)C1 61923530 PJSHAGOZRZMRCA-HSZRJFAPSA-N 498.712 3.933 0 3 JHAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 3630498 JBHRHJHVQRGGTF-BJKOFHAPSA-N 452.551 3.881 0 1 JHAF CC(=O)Nc1ccc(Sc2ccc(N3C[C@H](CNC(=S)N(C)C)OC3=O)cc2F)cc1 28378661 FBLLYUBXHYJIPA-INIZCTEOSA-N 462.572 3.697 0 1 JHAF COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@]1(CCN(C(=O)N(C)c3ccc(F)cc3F)C1)N2 28529697 BCFWMGACQVHFNV-DEOSSOPVSA-N 483.475 3.784 0 1 JHAF CCCCN(C)CCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC 28702522 SSZFGJAQGRGINE-UHFFFAOYSA-N 475.371 3.500 0 1 JHAF COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(C)=O)CC2 40865692 GURLMHMMTNQPMF-UHFFFAOYSA-N 475.484 3.601 0 1 JHAF O=S(=O)(C1CCCCC1)N1CCC(N[C@H](c2cnccn2)c2ccc(F)cc2F)CC1 72101687 YJCSCDYDKYXEAY-QFIPXVFZSA-N 450.555 3.561 0 1 JHAF C[C@@H](NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1)[C@@H](O)c1ccccc1 82208423 SJAWUISAMOOVTR-CMCISMSHSA-N 454.567 3.698 0 1 JHAF CN(CCOc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@H](N)CC2)S(=O)(=O)CC1CC1 88261156 GPBWNJIKIOCLPN-DNQXCXABSA-N 463.043 3.990 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95700394 XWMVZXQWMRZFJX-KGQJVKTQSA-N 458.624 3.620 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C 95794860 RXRDOJBQTCEWFN-XMERXJNXSA-N 494.636 3.826 0 1 JHAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95854054 KNPSDLIHJHZPLR-SIFCLUCFSA-N 494.514 3.789 0 1 JHAF CCCC(=O)N1CC2(CN(C(=O)Nc3cccc(F)c3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95865356 QGZQHRANFLUVJX-JOCHJYFZSA-N 494.567 3.787 0 1 JHAF Cc1cc(F)cc(N[C@H](C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1 116741230 XJSKZRBOYRXUSG-MRXNPFEDSA-N 453.514 3.952 0 1 JHAF CC(C)[C@](O)(CO)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 135618985 URQOCKLOSGLGQT-BJYLKOHLSA-N 466.703 3.744 0 1 JHAF CCc1cc2ccc1CCOC(=O)Nc1cccc(c1)CNC(=O)[C@@H]2Nc1cccc(C(N)=O)c1 140748187 ZUPUKEKKNTYECE-XMMPIXPASA-N 472.545 3.922 0 1 JHAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(OCC#Cc5ccccc5)ccc34)cc2)CC1 144174409 VSCXORSONCMKGO-UHFFFAOYSA-N 465.557 3.998 0 1 JHAF Cc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)s1 145465564 HRFZFJLCTDYZAP-MSOLQXFVSA-N 487.589 3.864 0 1 JHAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(F)c3)c3c(N)ncnc32)C1 145508751 FKLLWVVGRMVHLW-GOSISDBHSA-N 473.512 3.538 0 1 JHAF COc1c([C@@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(Cl)c1-c1cncc(S(C)(=O)=O)c1 146910941 LXBZAKBBXZNHAT-SNVBAGLBSA-N 493.376 3.884 0 1 JHAF CC(C)c1cccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)c1 169343595 DQGKTVIKYWTSSO-WXTAPIANSA-N 493.562 3.730 0 1 JHAF COc1ccc(CNC(=O)[C@H]2C(=O)C(=O)N(CC3CC3)[C@@H]2c2ccccc2C(F)(F)F)cc1 169693732 XPGIMJHHKZRREN-WOJBJXKFSA-N 460.452 3.509 0 1 JHAF NC[C@@H](c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219034365 KCMBQENQXWWXDX-IBGZPJMESA-N 461.372 3.994 0 1 JHAF CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCCN2CCCCC2)C1=O 224855828 APIABORIIIFDEJ-UHFFFAOYSA-N 481.468 3.624 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2c(-c3ccccc3)noc2C)C1 299880058 LRBYLMUENXXLIB-VSKRKVRLSA-N 471.598 3.573 0 1 JHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587227029 IBROYRHFDNITNU-UHFFFAOYSA-N 485.260 3.887 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)c1c(N)ccc(O)c1C(=O)c1c(O)ccc(N)c12 587747419 QFMZAEIVOUUTJH-SECBINFHSA-N 484.325 3.534 0 1 JHAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cnccc3[nH]2)cc1 587954045 ZFDLRQMWWNDVFV-SFTDATJTSA-N 459.458 3.783 0 1 JHAF O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc(-c2c(O)cccc2O)n(-c2ccc(F)cc2)n1 653858642 NQWHGRNVOAMUNV-QFIPXVFZSA-N 453.470 3.853 0 1 JHAF CCN(CC)C(=O)COc1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962646962 TXTVRDFZTLAYHP-RPLLCQBOSA-N 461.562 3.670 0 1 JHAF CCOC(=O)C(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12NCCc1c(Cl)cc(Cl)cc12 963111254 NRLZFSGZDWLVJK-RDPSFJRHSA-N 461.389 3.989 0 1 JHAF CS(=O)(=O)CCCCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772609151 OXTDNKQCDUKFHM-UHFFFAOYSA-N 467.469 3.996 0 1 JHAF C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1 1857599550 VKGFOARBHNYIEL-NSCUHMNNSA-N 450.461 3.999 0 1 JHAF COC[C@@H]1CCCN1CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857605032 LQMMKGBPRBSZOJ-AWEZNQCLSA-N 457.625 3.505 0 1 JHAF O=C(Nc1ccccc1)N1CCc2c(cnn2Cc2cn(-c3ccc(Br)cc3)nn2)C1 1857633387 BETNFKSOFVMLSM-UHFFFAOYSA-N 478.354 3.865 0 1 JHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CN(Cc3c[nH]c4ccc(Cl)cc34)C2)C1 1857749882 YVMVZNLJMQDMOS-QFIPXVFZSA-N 461.997 3.907 0 1 JHAF CCCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 13779838 HABWMFYFOMLBJD-TUFLPTIASA-N 471.683 3.759 0 1 JHAF CCO/C(O)=C1\C(COC[C@](C)(O)CN)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 26479063 CPOJOHOXFOAJAM-FNSGMJLWSA-N 487.380 3.511 0 1 JHAF CCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 26493515 PXKAFPXSNMQDMU-YGOYIFOWSA-N 467.610 3.783 0 1 JHAF COc1cc2c(cc1OC)CN(C(=O)CCN1CCC[C@@H](CCOc3ccc4c(c3)OCO4)C1)CC2 26828252 IDQRVBUTYJCFOY-FQEVSTJZSA-N 496.604 3.888 0 1 JHAF N[C@@H](Cn1c(=O)c(-c2cccc(O)c2F)cn(Cc2c(F)cccc2F)c1=O)c1ccccc1 28476791 MLXDVFHSAJLTKW-NRFANRHFSA-N 467.447 3.548 0 1 JHAF O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC[C@H]2CCCCN2)CC1 38167547 VHYIHTASZAJAPP-AREMUKBSSA-N 450.671 3.722 0 1 JHAF Cc1ccc(CN[C@H]2C[C@@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 40411308 NLONFJGNHQMKBJ-VABKMULXSA-N 490.570 3.501 0 1 JHAF C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC[C@@H](c2cccc(F)c2)C1 49089482 XZFMVOXGVHVWCF-DOTOQJQBSA-N 464.497 3.713 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@@H]3CCCCO3)c2)CC1 58523534 OPNYLVKDDWJTDR-GVAUOCQISA-N 458.549 3.893 0 1 JHAF CC(C)Oc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60326828 GIDVCOVZGHUJBD-GFCCVEGCSA-N 477.480 3.818 0 1 JHAF CC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1 66097867 SIZHRUGVUAURIF-UHFFFAOYSA-N 452.555 3.721 0 1 JHAF in-vivo CCN(CC)Cc1ccnc(F)c1CNC(=O)c1cnc2cc(I)ccc2n1 71295168 VEXUIEPYCAQLMB-UHFFFAOYSA-N 493.324 3.540 0 1 JHAF CS(=O)(=O)N(CCCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 72181275 QZTBLEFQOCINTB-UHFFFAOYSA-N 458.588 3.614 0 1 JHAF CN1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)O)sc2C1 73166287 RGRIIYAOSHEVST-UHFFFAOYSA-N 490.994 3.726 0 1 JHAF O=C(O)c1cccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@H](c2ccccc2)CN3)c1 82209465 XPRINILIYKKYDY-QFIPXVFZSA-N 474.561 3.916 0 1 JHAF CC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 84758971 QRKTXOUBZSDKCE-WTOXNGCTSA-N 451.607 3.857 0 1 JHAF in-man CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C 95689024 BJYPLSOQEPUFOR-YPBQGGFRSA-N 489.563 3.929 0 1 JHAF CCCNC(=O)c1cc2c(c(-c3cccc(-c4ccncc4)c3)n1)[C@H](CCO)N(S(=O)(=O)CC)C2 95793591 JKTBNEIERTYGDL-QHCPKHFHSA-N 494.617 3.539 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2 95888819 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CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(C)c(Br)cnc2[nH]1 586937959 SJQUJIQRORBSAY-CQSZACIVSA-N 455.403 3.802 0 1 JHAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966578 JJTAZKJPNZNGMY-UHFFFAOYSA-N 497.480 3.876 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587758708 DJNTZLKBZKLOPQ-UYFSRDTQSA-N 475.358 3.539 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1 587841896 SKDBGVDQGQTFGD-ZSEKCTLFSA-N 499.402 3.529 0 1 JHAF O=c1c([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c(N2CCSCC2)nc2ccccn12 962697831 BICJHPFSEUBBQU-GAJHUEQPSA-N 482.650 3.840 0 1 JHAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962961392 GPWWLVNQXGINIX-ZRNGKTOUSA-N 485.764 3.674 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(C=C(c3ccccc3)O2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963552108 OGVWDAZOEFZNIO-UZTOHYMASA-N 459.498 3.994 0 1 JHAF CCC[C@H](NCc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)c1ccc2c(c1)CCO2 1772603259 BCLUULCRAJKGPA-NRFANRHFSA-N 452.551 3.789 0 1 JHAF C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cncc(F)c21 1772616579 XAIGRCHHXHEQEQ-CYBMUJFWSA-N 467.888 3.584 0 1 JHAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)ccn5)cc4)c12)CCC3 1857569747 OQLKITGDQKDPKR-UHFFFAOYSA-N 452.440 3.917 0 1 JHAF C=CC(=O)Nc1cc(Nc2ncc3ncn(C4CCCC4)c3n2)c(OC)cc1N(C)CCN(C)C 1857642580 OBZWNDKEJVBJKV-UHFFFAOYSA-N 478.601 3.816 0 1 JHAF Cc1cc(=O)oc2cc(N(CC3CCC3)C(=O)CCN3CCN(C(=O)c4ccco4)CC3)ccc12 1911578338 PYLOKDVHWFZCQD-UHFFFAOYSA-N 477.561 3.676 0 1 JHAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356315487 DCTSOISMPAIXCB-RFESFKQZSA-N 471.667 3.629 0 1 JHAF 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 2356412556 TXDRMWMIMAYHRD-JUFRPXQQSA-N 490.648 3.619 0 1 JHAF C[C@@H](CCC(=O)N(C)CC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356868096 WYFHJKKXWBYZIM-GEASOJEKSA-N 463.659 3.936 0 1 JHAF COC(=O)c1ccc(Cn2c(C)c(C(=O)NCc3ccc(Cl)c(Cl)c3)sc2=O)o1 61907353 OESYOLMHFORHPS-UHFFFAOYSA-N 455.319 3.883 0 3 JHAF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2F)c1 768290 CDYHDUXIMRFJAV-RCZVLFRGSA-N 492.547 3.959 0 1 JHAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=CN2C(=C1C(=O)OCC)Nc1cccc3cccc2c13 1862342 LUDLNVJTMPZHTA-MRXNPFEDSA-N 450.491 3.876 0 1 JHAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 2489515 CZANOXDILKRGTJ-XJUOHMSHSA-N 485.625 3.942 0 1 JHAF Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3)ccc21 13473170 UVBJNAQZKAECRN-UHFFFAOYSA-N 470.533 3.591 0 1 JHAF O=C1C[C@@H](c2ccccc2)NCCCNCCCCN(C(=O)/C=C/c2ccccc2)CCCN1 14681412 ASBBGSDFHKCHMP-OXVFXORMSA-N 462.638 3.529 0 1 JHAF C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC(C)(C)C 14971738 AGNOSSPYAKPBTN-IRXDYDNUSA-N 473.536 3.803 0 1 JHAF O=C(N[C@@H](C(=O)N1CCC(CN2CCC(CO)CC2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 28957271 UAZGAFWJKKBTES-HHHXNRCGSA-N 488.632 3.582 0 1 JHAF COc1cccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 38147497 OVDBMYJIRRBBKC-NLJOTIRTSA-N 452.570 3.960 0 1 JHAF Cc1csc(NC(=O)N[C@]2(C)CN(C)C(=O)O[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 40395690 PUMZOGIVDCNTEI-VAXXYWNWSA-N 489.617 3.876 0 1 JHAF COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1 95877131 KAWIPUFCWVTOPB-WEWMWRJBSA-N 457.574 3.822 0 1 JHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321 100234164 ADZYDUJXHKLXCN-WHISUDRESA-N 456.535 3.716 0 1 JHAF in-vitro O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCN(c2ccc(Cl)cc2)CC1 103210198 UHVVINJHDIURNI-UHFFFAOYSA-N 474.992 3.958 0 1 JHAF O=S1(=O)C(N(CCC2CC2)S(=O)(=O)c2ccccc2)=C(Br)c2ccccc21 115230447 IHNJQQFHTZSKGX-UHFFFAOYSA-N 468.394 3.986 0 1 JHAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC 168831222 CZFXKMHZLIYHEV-ZLGUVYLKSA-N 472.545 3.897 0 1 JHAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1cccnc1OCCO 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CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 299884759 UKJHUFUYNSOSSM-OZOXKJRCSA-N 491.331 3.730 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c1 299884819 UMZJZMFHTFYWAV-UPPNCUKMSA-N 452.551 3.996 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 299887953 ZQUGPQNPZNZVLU-BGWNEDDSSA-N 478.593 3.970 0 1 JHAF COc1cc([C@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(OC)c1OC 587352412 OFELMNAOFQXFOX-OFVILXPXSA-N 468.433 3.896 0 1 JHAF CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c(Br)cccc21 587547313 QHVNCBXQQVCJFD-XMSQKQJNSA-N 452.260 3.988 0 1 JHAF CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759880 HXHSUCREUZPKCD-ZAMGYDSWSA-N 489.341 3.567 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811603 WNYZCPCRANQYMF-MCMMXHMISA-N 464.331 3.897 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccc(S(N)(=O)=O)cc2)N1 587840625 LOMLQIUJYOWJMS-YUNKPMOVSA-N 464.360 3.650 0 1 JHAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc(F)cc5[nH]4)CC3)c(F)cc2c1=O 653697113 PKORGHKOROWYMW-UHFFFAOYSA-N 479.487 3.511 0 1 JHAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)N3CCC(F)(F)C3)c2cn1)c1ccc(F)cc1 1772648142 NUXANEFJLNJVTJ-KRWDZBQOSA-N 491.474 3.604 0 1 JHAF CC(C)N1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1 1857752986 BEFUCOPQRUUBTH-IZLXSDGUSA-N 461.698 3.892 0 1 JHAF CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(N)=O)ccc2O1 758485 ZZZXBMVYRHHAKV-IFMALSPDSA-N 451.567 3.821 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 4208476 RGEBDOXOQXMILF-IEIRFRATSA-N 455.942 3.568 0 1 JHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCc2ccccc2Cl)C[C@H]1C 9673107 AIIFICGDXSPYEQ-GFCCVEGCSA-N 471.804 3.921 0 1 JHAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCCNC(C)=O)C[C@@H](c3cccc(Cl)c3)N12 12602998 QZIDWNJPYWYCNN-RYCFVGSHSA-N 495.023 3.892 0 1 JHAF biogenic O=C(O)CNC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 27187004 VGJQYLJNZLUDFM-ZTMQGCQESA-N 498.623 3.899 0 1 JHAF O=C(O)c1cnc(N(C(=O)c2ccc(Oc3ccccc3)cc2)C2CCS(=O)(=O)CC2)s1 28348226 KLEYAYMTNOMSGJ-UHFFFAOYSA-N 472.544 3.858 0 1 JHAF CCNCc1cccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1 29041666 JBRWEJMXORBYNB-UHFFFAOYSA-N 460.538 3.975 0 1 JHAF NCCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2 71332414 YEPMMOYXTVCDFQ-LEWJYISDSA-N 457.926 3.968 0 1 JHAF CCCCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82081003 UVCHEOKPCXRBCP-HXUWFJFHSA-N 480.517 3.771 0 1 JHAF C[C@@H](CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1)c1ccccc1 95596629 DLJYKABYNDXZOI-IBGZPJMESA-N 464.614 3.789 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688519 KOWUZEVVBMMFIA-QZTZHPFYSA-N 499.583 3.821 0 1 JHAF COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C5=CCCC5)cc4)[C@@H]3C2)cc1 95874813 DELNGUYUBPNGNY-OYUWMTPXSA-N 482.646 3.876 0 1 JHAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F 95903037 MSBIHNOYSLVJHR-RDCZCFFCSA-N 497.567 3.591 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3ccccc3)CC2)C1 101657565 ZTHPXRKJHZNDEX-IHRKKFBRSA-N 499.537 3.691 0 1 JHAF CN(C)[C@H](O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2 103276218 HHWKWPCRNYWAFB-MRVPVSSYSA-N 488.014 3.946 0 1 JHAF CC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccccc3F)n[nH]c2C1(C)C 114180645 HISYKKAITYAYRG-HOTGVXAUSA-N 454.550 3.530 0 1 JHAF Cc1c(N2CCCC[C@@H]2C)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 116977364 BEAPPIQWTUCHCD-SBUREZEXSA-N 468.548 3.724 0 1 JHAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169695207 CRHJQKCMAHFUPC-MOPGFXCFSA-N 456.564 3.717 0 1 JHAF C[C@H](Nc1ncnc(N)c1-c1cc(O)cc(F)c1)c1nn2cccc2c(=O)n1-c1ccccc1 208959936 CRJUPHLQELGMLM-AWEZNQCLSA-N 457.469 3.542 0 1 JHAF O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CCC2)cn1 219014545 DCJRKVUYWUYOAK-UHFFFAOYSA-N 473.566 3.657 0 1 JHAF CN1CCN(C(=O)[C@@H]2CSc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n32)CC1 221765170 SATBTKYZMQNESH-QHCPKHFHSA-N 459.615 3.891 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H]([C@H]3CCCO3)CC2)C1 261074012 APPVJJKLPJJEBH-FYINFDKHSA-N 477.531 3.599 0 1 JHAF CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@H]1CC=CN1C(=O)c1ccccc1O 299845662 HDPPSWUQDQXSJU-KJXAQDMKSA-N 474.598 3.799 0 1 JHAF CC(C)C[C@H](NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)C(=O)OC(C)(C)C 299864478 RJSAVGVDLIJRKJ-QFIPXVFZSA-N 463.578 3.860 0 1 JHAF COc1ccc(S(=O)(=O)N(C)c2ccc3[nH]c(-c4n[nH]c5ccccc45)cc3n2)cc1OC 299868496 RNWZIQQMXQOZFL-UHFFFAOYSA-N 463.519 3.949 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1 299886370 XBWNXHFKTDPRAC-URLVKDPJSA-N 458.942 3.869 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(C)c3[nH]2)C(C)C)cc1 586932610 HVNZYFRWFDRVOU-LJQANCHMSA-N 493.427 3.946 0 1 JHAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(OCc5ccccc5)cccc4[nH]3)cc2)CC1 586956442 AVBCWCCBTWAWKJ-UHFFFAOYSA-N 490.585 3.662 0 1 JHAF CC(=O)N[C@H](Cc1nc2cc(I)cnc2[nH]1)c1ccc(Br)cc1 586983931 AXMMFIKKZHQCKN-CYBMUJFWSA-N 485.123 3.745 0 1 JHAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3sc4c(c3C)C(=O)N3CCC=C3N4)nc2c1 587029489 PSCUYKUVWLABRD-UHFFFAOYSA-N 457.581 3.791 0 1 JHAF O=C(O)CCCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587342186 ZMWOYIZEUHDHEQ-ZEQKJWHPSA-N 461.445 3.997 0 1 JHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 587344564 DCVGYXDNVUAMTC-PMRLEGQKSA-N 453.510 3.970 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNC(=O)c3[nH]c(Br)cc32)N1 587683899 PPIVBLZWWVNZGB-RBHXEPJQSA-N 457.141 3.590 0 1 JHAF Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccccn4)[nH]3)Cc3c2[nH]c2ccccc32)no1 653746427 RNNAHTOOMXEFIF-QFQXNSOFSA-N 477.532 3.557 0 1 JHAF CCCC[C@]1([C@H](C)CC)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O 961952320 OSEVXZYBSHDMIM-AGWPBGRQSA-N 493.648 3.810 0 1 JHAF O=C1C[C@H]2[C@H](C[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)O1 962762594 JQVWZMXYFBJOKK-FNSJINJNSA-N 473.447 3.551 0 1 JHAF C=CS(=O)(=O)N1CC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1 1857540519 LOWUCVWGIWOXOG-UHFFFAOYSA-N 455.565 3.542 0 1 JHAF C[C@H]1C[C@H]1[C@H](C)C[C@H](O)[C@@](O)(CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356657714 QTOXHNDSMJEJPL-VHKYJYPRSA-N 476.698 3.952 0 1 JHAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]21CCC(=O)NCCN(C)C 2356833469 KGKURRPFPXOJMK-HSWFVFMJSA-N 459.675 3.579 0 1 JHAF COc1ccc(-c2cncc(-c3cc(N4CCN(CCO)CC4)nc(-c4ccccc4)n3)c2)cc1 16079367 WIMUGIODKBMWKI-UHFFFAOYSA-N 467.573 3.996 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95699714 QSEJYNGOCYTBNI-SWYRRKHMSA-N 499.677 3.940 0 1 JHAF CNC[C@@H]1Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95861479 KUARZOKVBLHXEU-YTZAWJCFSA-N 476.577 3.923 0 1 JHAF O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)[C@H]1C(=O)c1ccccc1 100308886 YLBYUFDJEBNCQC-VQTJNVASSA-N 466.335 3.687 0 1 JHAF O=C(C[C@H]1C=Nc2ccccc21)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 101270702 RAOYUDCALMAIKA-REWPJTCUSA-N 459.546 3.793 0 1 JHAF CC[C@@H](Nc1c(Nc2cc(Br)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1 101278126 FKOXURHFSVXVQQ-GFCCVEGCSA-N 478.368 3.821 0 1 JHAF COc1cccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC 103167036 CCDQZYKWQXIAIN-OAQYLSRUSA-N 455.511 3.846 0 1 JHAF O=C(O)CNCCNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114711347 YGBBIQAFGCDWGK-ZBYYUNFXSA-N 481.641 3.763 0 1 JHAF COC1CCC2(CC1)Cc1ccc(OCC(C)C)cc1[C@]21N=C(N)N(CC(F)(F)F)C1=O 139434570 VQCGWSYBCXNFMN-YBHUKKOHSA-N 453.505 3.767 0 1 JHAF Cc1nc(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)s1 169687238 GSTUANMFNJCNCB-ROUUACIJSA-N 456.955 3.652 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC[C@H](c4cc(F)c(Cl)c(F)c4)O2)C3=O)cn1 221571018 WOEGUWOGPNKYRA-MGPUTAFESA-N 474.895 3.650 0 1 JHAF CN1C[C@H](S(=O)(=O)c2ccccc2)C[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 254133021 KEBDFLXGIMDMGQ-TZRRMPRUSA-N 455.601 3.748 0 1 JHAF O=S(=O)(NCCc1nc2cc(Br)c(Br)cc2[nH]1)c1ccc(Cl)nc1 586942301 JGBSXEPGCKZRQC-UHFFFAOYSA-N 494.596 3.657 0 1 JHAF COC(=O)c1cccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc12 586944200 GSNWVWGPEICWKT-UHFFFAOYSA-N 463.515 3.698 0 1 JHAF CCOC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OCC)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587351790 VHODRNGEHNDJLU-UVYNTUDKSA-N 456.466 3.781 0 1 JHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)[C@@H](C2)C3=O 587426912 APFQYYWSISFIJF-DGUDUIIESA-N 467.518 3.878 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578475 QSHDLSZGDRCMGK-WNCULLNHSA-N 471.465 3.873 0 1 JHAF COc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCCN1CCOCC1 587585013 BYXFRKGNKMJLFE-YIXXDRMTSA-N 477.513 3.815 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC3(CN(S(=O)(=O)c4ccccc4)C3)C2)N1 587838091 AYBGEBAIXALXNJ-CQSZACIVSA-N 465.388 3.802 0 1 JHAF O=C1c2ccncc2[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2c(F)ccc(F)c21 962986499 CRCHQFQHXJBLQN-OYHNWAKOSA-N 462.786 3.727 0 1 JHAF CN1C(=O)C[C@@H]2CN[C@@](c3ccc(F)cc3)([C@H]3CN(C(=O)OC(C)(C)C)CC3=O)c3cccc1c32 963031840 RPEYTCFNVLVLBC-KQKQTWRPSA-N 479.552 3.559 0 1 JHAF CCO[C@@H]1C[C@]2(NCCc3cnc4c(OC)cccc4c32)[C@@]12CCCN(C(=O)C(F)(F)F)C2 963057039 OMPZDYYXBWHVLB-SXSPYAJSSA-N 463.500 3.564 0 1 JHAF COc1ncc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1Br 963136909 HAWCDYUEWQPLLR-OLZOCXBDSA-N 470.345 3.645 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(N1)C(=O)Nc1cc(O)c(Br)cc12 963170105 HVTARTZVFOVLSI-APPDUMDISA-N 491.647 3.622 0 1 JHAF O=C([C@@H]1CCCN(c2ccc3nc(C4(n5cc(C(F)(F)F)cn5)CC4)[nH]c3n2)C1)N1CCCC1 1772598999 YYBMDVOYJMRWPP-OAHLLOKOSA-N 473.503 3.549 0 1 JHAF COc1ccc(OC)c(CCN=c2[nH]c3cnc(-c4cc(OC)c(OC)c(OC)c4)cc3n2C)c1 1857593630 VOQQJXAZYYWXFY-UHFFFAOYSA-N 478.549 3.755 0 1 JHAF O=C(NC[C@@H](Cc1ccccc1)N1CC[C@@](O)(C(F)(F)F)C1)C1(c2ccc(F)cc2)CCC1 1857644396 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C[C@@H](CCO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 34074261 CIEKVPSDCFZVBR-AWEZNQCLSA-N 462.549 3.741 0 1 JHAF COc1cc2nccc(Oc3ccc(NC(=O)NCC(=O)N4CCCCC4)nc3)c2cc1OC 34643268 RGPBGCXXERGXLD-UHFFFAOYSA-N 465.510 3.573 0 1 JHAF CO[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)CC[C@@]1(C)OC(C)=O 40395517 BUELVYILCKREMF-GOKMBTTKSA-N 454.604 3.646 0 1 JHAF Nc1nc(-c2ccc(F)cc2)c2sc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc2n1 66262101 URIIGGNEPOMSJZ-UHFFFAOYSA-N 498.971 3.856 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)Cc2ccccc2OC)C1 82200467 GWJJKIQYZBYBDL-GOTSBHOMSA-N 456.558 3.522 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95566599 UOZLQWQNMHKESQ-JLUDUOQYSA-N 450.645 3.610 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)C1CC1 95600273 GOHLAUSVLSRLLT-OSWQYVSFSA-N 450.579 3.580 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C 95679850 IUUJDXFVEZPDPG-LLJLJFOGSA-N 473.614 3.558 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C)C[C@@H]1C 95688322 IAEXBJMXVKONHW-HKARXFIJSA-N 472.561 3.906 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C 95690438 OQUNXXZCDPSMLO-CEYNDMKZSA-N 493.604 3.682 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2 95735204 DRXNQUOVPOKVMH-ZMVFXSKFSA-N 470.545 3.638 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95891506 OXAKUXNRYZIRLE-QMIHWGKISA-N 473.913 3.839 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100679193 WFTIMJFBFXGYJJ-GNWGRXFHSA-N 473.539 3.661 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)CN(C)C(=O)c2ccccc2)C1 104557388 PHVBTVJQLVCLOM-HNFJUSDZSA-N 497.680 3.972 0 1 JHAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C4CCN(CCO)CC4)cn3)nc2n1C1CCCC1 113525489 QGMQUAZBMWEJAS-UHFFFAOYSA-N 477.613 3.559 0 1 JHAF COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1 115178273 JIACONMAGCAQCX-UHFFFAOYSA-N 491.636 3.675 0 1 JHAF C[C@H](CC[C@@](C)(O)[C@@H](C)C(=O)O)[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 118925176 PEVHLEZBURCOSE-DXVZTIRTSA-N 480.686 3.836 0 1 JHAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)c2oncc2C[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@H]13 169291233 HULSPKHVVAIYNW-IJZDANKOSA-N 468.506 3.591 0 1 JHAF CCn1ccc(CNC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(C)c3[nH]2)n1 205652637 WHYBRKFPDIOQPQ-UHFFFAOYSA-N 455.526 3.557 0 1 JHAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1 587141790 BXINHAXPSXUYJK-UHFFFAOYSA-N 454.199 3.678 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342666 GJRQYIHICGRZKF-HWHXTQLESA-N 471.481 3.671 0 1 JHAF Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(CN2C(=O)c3ccccc3C2=O)n1 587584223 ZACJEWVOKOZLGN-RCZVLFRGSA-N 481.464 3.625 0 1 JHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1O[C@@H](C)C(=O)O 587595389 NIEMUCSWTUQYLS-RNXZCGPXSA-N 466.442 3.964 0 1 JHAF O=C1COc2cc3ncnc(Nc4cccc(C(F)(F)F)c4)c3cc2N1CCCN1CCOCC1 653723595 HFGAEEMSEWPAET-UHFFFAOYSA-N 487.482 3.840 0 1 JHAF COC(=O)C[C@@H]1C(=O)N(C2CC2)C=C[C@@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961772215 BTAAAUWDAKHZGH-JIPXPUAJSA-N 481.593 3.731 0 1 JHAF COc1ccc2nc(N3CCOCC3)c([C@H]3NCCc4cnc5c(OC)cccc5c43)cc2c1 963059296 QNGMDBFIVWXKQU-AREMUKBSSA-N 456.546 3.872 0 1 JHAF CCCCC[C@@]1(CC[C@H]2C(=O)C[C@H](O)[C@@H]2CCC(=O)O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963216986 AVQCMIIJDFKGIG-LMTALCSCSA-N 496.604 3.820 0 1 JHAF CCCN1[C@H](C)Cc2ccccc2[C@@]12c1ccc(O)c3c1[C@]14CCN(C)[C@H]2[C@@H]1C=C[C@H](O)[C@@H]4O3 963229593 OAFFYFNERUPTTQ-CRIBMKDASA-N 458.602 3.556 0 1 JHAF O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 1772602949 CGKGFEFABNVVLL-VXKWHMMOSA-N 469.969 3.748 0 1 JHAF CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl 1772639759 SHWOAWQBBNWILV-SFHVURJKSA-N 481.405 3.690 0 1 JHAF N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccccc3CN3CCOCC3)[nH]2)CC1 1857598149 LEEYAAXBDYWSRS-MEMLXQNLSA-N 490.656 3.621 0 1 JHAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)o1 1857604301 GXJKGPBZBSOYHW-MRXNPFEDSA-N 485.459 3.693 0 1 JHAF C[C@@H](C=C[C@@H](C)[C@@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356392419 CAJSDLMSCZXCNV-AYWCAAFRSA-N 464.687 3.520 0 1 JHAF CO[C@@H]1c2c([nH]c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@H]2CC[C@@]34CCCN3C(=O)[C@@]12NC4=O 2356651719 ZGYRLHKDVICOHD-WWHIUNBOSA-N 475.589 3.971 0 1 JHAF COc1ccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)c(OC)c1 790810 CXFHLYWCNLUDGG-FCHUYYIVSA-N 470.566 3.793 0 1 JHAF CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 4347407 NWAXRJNYIYHVJW-IFMALSPDSA-N 487.666 3.671 0 1 JHAF O=c1nc2sccn2c(=O)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13447928 JAUHWWDXGSMWGN-UHFFFAOYSA-N 480.540 3.794 0 1 JHAF COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1 13729596 RCNFBJRHNFWBSK-ZEQRLZLVSA-N 480.605 3.802 0 1 JHAF O=c1c2cccn2c2c(F)cccc2n1CCNC(=S)Nc1ccc(Br)cn1 13861546 ZBBQEKIXWQOPJQ-UHFFFAOYSA-N 460.332 3.537 0 1 JHAF Cc1nnn(CCC[C@@H](C)N(c2cc(Cl)ccc2CO)S(=O)(=O)c2ccc(Cl)cc2)n1 28978315 BWJYKQSJJANRCK-CQSZACIVSA-N 484.409 3.845 0 1 JHAF CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)c3ccccc23)CC1 35242592 PASQPRKTBYZODX-UHFFFAOYSA-N 488.610 3.757 0 1 JHAF c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccncc5)nc43)CC2)cc1 45284514 IDAUJEVADRLCHP-UHFFFAOYSA-N 455.566 3.562 0 1 JHAF COc1cc2nc(N(C)CCN(C)C(=O)c3ccncc3)nc(NCc3ccccc3)c2cc1OC 82118241 UTGKIOOLZNDZLF-UHFFFAOYSA-N 486.576 3.863 0 1 JHAF COCCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82205506 HZGSSCPXCXNOGM-IBGZPJMESA-N 452.555 3.779 0 1 JHAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1ccncc1)C[C@H](CC1CCCCC1)N2 82205736 LEVATQJAMFQEBF-NRFANRHFSA-N 463.557 3.969 0 1 JHAF Cc1ncsc1CCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82210089 OZCIINXDZIFJHY-HXUWFJFHSA-N 493.633 3.941 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82213736 IAEJOGZGVTUBTF-CFLOJNLWSA-N 456.627 3.856 0 1 JHAF CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(=O)O 84669003 FEOYKJVLQOYKSD-QHCPKHFHSA-N 465.525 3.872 0 1 JHAF CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21 84670260 DVAVGALMVHMREG-UHFFFAOYSA-N 478.568 3.572 0 1 JHAF C[C@H]1CN(C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 87723685 DSCWBCYOOWFVSG-RAUZMNEUSA-N 495.664 3.549 0 1 JHAF O=C1C(=O)N(Cc2cnnn2-c2ccnc3cc(Cl)ccc23)c2ccc(Br)cc21 95592643 KEVHWECKHNIPAS-UHFFFAOYSA-N 468.698 3.961 0 1 JHAF COc1ccc(-c2nn(-c3ccccc3)cc2[C@]2(OC)Oc3ccccc3C(=O)[C@]2(O)OC)cc1 95615625 HZQBBOCKFPBXER-SVBPBHIXSA-N 472.497 3.957 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C 95680835 ODKKPEHESSSRSO-RNHFSVANSA-N 497.640 3.618 0 1 JHAF Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNC1CCN(S(C)(=O)=O)CC1 96938973 ZGDQIJXNLAAGKY-UHFFFAOYSA-N 460.550 3.640 0 1 JHAF CC(C)N1CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1 118403169 SLBQPURAUDBQHS-OAQYLSRUSA-N 469.540 3.907 0 1 JHAF C=C(c1cccc(C(=N)N)c1)c1cc(O)n(-c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1O 169717575 VYWWVEJABLTNFO-UHFFFAOYSA-N 474.542 3.548 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](Nc3ccc(F)c(C(F)(F)F)c3)C2)c1 220480182 QHYIYIVWHBQJLT-APWZRJJASA-N 486.466 3.986 0 1 JHAF CC[C@@H](C)N(CCNC(=O)[C@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)Cc1ccco1 252032400 ZNHBXNZPWJAYDH-CTNGQTDRSA-N 481.597 3.972 0 1 JHAF COc1ccc2c3c1O[C@@H]1C(=O)[C@@H](C(=O)c4ccc(F)cc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253639070 WJPMPBXHYJGSEC-CYTUCYNRSA-N 461.533 3.962 0 1 JHAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)[C@H](c4ccccc4)N4CCCC4)cc23)c1 299827775 RNXVURJGQRKWTN-DEOSSOPVSA-N 475.574 3.653 0 1 JHAF C[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)n1 299834097 BGRFUQISXNKFNW-HNNXBMFYSA-N 476.924 3.592 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1 299873881 ALJKKIAICYZEGY-WSVBARPWSA-N 478.633 3.939 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 299886730 XRWQDNLHKRAKRR-KAGYGMCKSA-N 468.554 3.563 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(CN3CCOCC3)cc2[nH]1 586937968 SWJRMQJAFUZTTJ-NRFANRHFSA-N 488.679 3.785 0 1 JHAF CCCOc1cc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cc1Br 586958631 KIZSRLGTQMRGNA-SFHVURJKSA-N 454.346 3.583 0 1 JHAF CS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960667 NSPALHISOCQUHV-JHVJFLLYSA-N 459.593 3.661 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587349157 YAWRUBISWMVNDO-KNOQFWTLSA-N 471.481 3.971 0 1 JHAF CCOC(=O)C[C@@]1(c2ccccc2I)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426740 FLJRXXZSIDHYNB-VFNWGFHPSA-N 478.282 3.896 0 1 JHAF CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569591 GUINSPREDMTIFU-DVECYGJZSA-N 457.479 3.571 0 1 JHAF CCOC(=O)CCC(=O)NC[C@@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587756260 QLNNFDYZZNHIPI-YEJXKQKISA-N 457.384 3.823 0 1 JHAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587772643 WANXVINQCLYOHU-QOKQMOMRSA-N 455.368 3.830 0 1 JHAF Cn1ncnc1[C@@]1(C)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962476089 QKKLAKNFVQZAJQ-QDPGVEIFSA-N 495.539 3.734 0 1 JHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](CCCN2C(=O)c3ccccc3C2=O)N1 962695507 IEUDWCSLBRWAAZ-QZTJIDSGSA-N 450.388 3.561 0 1 JHAF CCOC(=O)[C@]1(c2ccc(OC(C)=O)cc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963177551 IVZGASFVTBAHDK-WIYYLYMNSA-N 485.842 3.690 0 1 JHAF CC(=O)[C@H](Cc1ccc(O)cc1)C(=O)NCCCCN=c1c2c([nH]c3ccccc13)CCCC2 1772608920 SDPGKQHHCWZZON-DEOSSOPVSA-N 459.590 3.997 0 1 JHAF CC(C)OC(=O)OCN(c1ncccn1)c1nc(-c2cnccn2)c(C(=O)OC(C)C)s1 1772648195 UVXISIGPSPQNJT-UHFFFAOYSA-N 458.500 3.613 0 1 JHAF CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(-c3cccs3)cc2)C[C@H](N)[C@H]1NC(C)=O 1857630685 UYSHMUGRAAOODF-WMTXJRDZSA-N 455.624 3.767 0 1 JHAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2cc(Cl)c(F)cc2F)CC1 1857646993 FILSXDWKOIHPKY-UHFFFAOYSA-N 479.999 3.985 0 1 JHAF O=C(O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O 1857767965 WFKUXPWNTZFHLA-UHFFFAOYSA-N 472.226 3.831 0 1 JHAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@H]3c2ccc(F)c(F)c2)ncn1 1911583345 FRKVPKQQZQNZHG-YWNPBTLJSA-N 465.552 3.719 0 1 JHAF CCO[C@@H]1O[C@H](OC)[C@@]23CCC[C@@]1(C(=O)OC)[C@@H]2CC[C@@H]1[C@H](C)C2=CC(=O)O[C@]2(OCC)C[C@@H]13 2356558435 ADNPFDMFWUWOCF-KQRNISPJSA-N 478.582 3.580 0 1 JHAF Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cc(-c5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O 3596710 UPIORTQCYDXUFS-GGHGKWSUSA-N 468.402 3.700 0 1 JHAF CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCc3ccccc31)cn2C 9724848 GIIIBTZVLRFSRK-UHFFFAOYSA-N 479.602 3.695 0 1 JHAF CC(=O)Nc1ccc(S(=O)(=O)N2CCc3nc(-c4ccccc4)c4c(c3C2)CO[C@@H](C)C4)cc1 13817571 DCHPTTLEEIXXDZ-KRWDZBQOSA-N 477.586 3.915 0 1 JHAF CC[C@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 15955613 KPBNLWRXQVBBEI-XMHCIUCPSA-N 498.576 3.728 0 1 JHAF biogenic O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H](n3nnnc3Sc3ccccc3)CO[C@H]21 25222465 WDBBOJBYDPUEQB-MHORFTMASA-N 493.467 3.799 0 1 JHAF biogenic C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1 28870300 LAQGPQNMQRFDIM-GOSISDBHSA-N 457.521 3.707 0 1 JHAF CN[C@@H](C)CCCC[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1 29569023 SOYZYYKXBLBUDR-REWPJTCUSA-N 488.698 3.734 0 1 JHAF CCOC(=O)c1c(C(F)(F)F)nn2c(=O)n(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nnc12 35245077 MKMMHBDCYJBZIN-UHFFFAOYSA-N 490.147 3.796 0 1 JHAF CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O 40465501 NOFFZCBOKKONAE-HSZRJFAPSA-N 452.518 3.518 0 1 JHAF COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(C)c3)c2cc1OC 43203428 FEGRSUIQAKRFCI-UHFFFAOYSA-N 457.534 3.900 0 1 JHAF Cc1ccc(C2=N[C@@H](C(=O)NCc3cn(Cc4cccc(Oc5ccccc5)c4)nn3)CO2)cc1 49112752 MCLZFHLYPZOVGI-RUZDIDTESA-N 467.529 3.889 0 1 JHAF COc1cc2nc(NCc3ccc(Cl)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82131094 VHYOTBOWRWPROC-QGZVFWFLSA-N 455.946 3.993 0 1 JHAF CN1CCN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(F)(F)CNC3CCCC3)cc2)CC1 95589648 HBRVRQLIWBGYGL-VWLOTQADSA-N 470.608 3.947 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95716085 WRHFXLCLBRMKRM-JXALWOEJSA-N 460.640 3.772 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccccc1F)O2 95726481 BPFQPMHSEGKASF-ZGQMJQEDSA-N 470.545 3.638 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CCN(C(=O)CC2CC2)CC1 95868629 DZNLWPFFBBKPIH-DEOSSOPVSA-N 493.648 3.913 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95869580 LFHNNBKIKJWBLH-JBRSBNLGSA-N 481.474 3.974 0 1 JHAF O=S(=O)(c1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874791 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169695467 HQKQOHXFHFXYDS-NHCUHLMSSA-N 464.543 3.680 0 1 JHAF CNS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(OCC(C)C)c(Cl)c2)cc1F 206862056 JUNVHJRBBDXQAH-UHFFFAOYSA-N 466.318 3.549 0 1 JHAF CCOC(=O)C1=C(Nc2ccc(OCC)cc2)C(=O)N(c2ccc(OCC)cc2)[C@@H]1C(=O)OCC 299828709 SGLIVHSDABBJJU-QHCPKHFHSA-N 482.533 3.692 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cccc(C(=O)O)c3[nH]2)c1 586930615 MTEIIKNMJMAATE-UHFFFAOYSA-N 456.568 3.949 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c2c1 586983984 LXGAJOPBIHYORL-INIZCTEOSA-N 451.390 3.598 0 1 JHAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(I)cc2[nH]1 586999839 IZCSEWSDTCUNHX-UHFFFAOYSA-N 498.118 3.898 0 1 JHAF CCOC(=O)Cc1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587170219 PEPDKICOQTYYLJ-QHCPKHFHSA-N 467.522 3.876 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cc(OC)ccc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347471 DPWJZXGHYPKRFH-IGKIAQTJSA-N 494.471 3.935 0 1 JHAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587703598 RCACZIVRGSSTLP-WSVYEEACSA-N 494.748 3.937 0 1 JHAF COC(=O)c1cc(NC(=O)c2cccc3c2C(=O)N(c2cccc(F)c2)C3)cc(C(=O)OC)c1 621476462 MTDFQAHDRYCSCG-UHFFFAOYSA-N 462.433 3.812 0 1 JHAF O=C([C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1)N1C[C@H]2C[C@@H](CN(Cc3ccccc3)C2)C1 653803320 UYKUONYEZWKUAA-FIXSFTCYSA-N 451.998 3.812 0 1 JHAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962705238 VGXMRSYXKUXJDM-NBCNXNJRSA-N 451.416 3.813 0 1 JHAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC[C@H]3CCC(=O)N3)c12 1772644519 GDQXGDWNSPTSSK-OAHLLOKOSA-N 457.531 3.837 0 1 JHAF COc1ccc(C(=O)Nc2cc(I)c(O)c3ncccc23)cc1OC 1857555901 PPTDGNLFSFHNDY-UHFFFAOYSA-N 450.232 3.815 0 1 JHAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)c4c(c3C)O[C@H](C)C4(C)C)[C@H](O)[C@@]2(C)[C@]1(C)O 2356717779 XEVKZSAFNVBSSK-BFYKEZNFSA-N 472.578 3.784 0 1 JHAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3Cc3ccc(S(C)(=O)=O)cc3)Oc3ccccc32)cc1 2356741220 WHQASNYYUOHPCD-WIOPSUGQSA-N 492.597 3.667 0 1 JHAF 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587128369 MEYACEOGPGIVED-UHFFFAOYSA-N 488.300 3.764 0 1 JHAF COc1ccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1S(N)(=O)=O 587369859 QJPDHICFWVJMLH-LADGPHEKSA-N 471.506 3.548 0 1 JHAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 587771429 SODITRUGVWTHHW-XFNZEKPQSA-N 475.314 3.903 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccnc(OC)c2[nH]1 587788330 XVNZEUGQBSSMNY-UHFFFAOYSA-N 451.435 3.941 0 1 JHAF COCOCC[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962634740 UTBYKLVPZMNMJC-UXSWERMXSA-N 470.582 3.649 0 1 JHAF C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1 1857567331 XIKOUZAURDUGPE-LBPRGKRZSA-N 453.915 3.746 0 1 JHAF CC1=C([C@H](C)C(=O)NCCN2CCNCC2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 1857747320 DMYUHKWDIYSNLM-MZSAGEQVSA-N 481.637 3.548 0 1 JHAF 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 2356313967 RDBVGLHGYXTTIF-BKJYAKLVSA-N 465.585 3.728 0 1 JHAF COc1cc([C@@H]2c3cc(OC(C)=O)c(OC)cc3[C@H](OC(C)=O)[C@H]3COC[C@H]23)ccc1OC(C)=O 2356398548 VJERPUFNZZFMSD-GLDZPFRISA-N 484.501 3.567 0 1 JHAF CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 2356600686 UVHGKDWHEYBPHM-BOCITWAFSA-N 476.964 3.585 0 1 JHAF C[C@@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(=O)O 2356864074 UUMHESNLNMWIQK-VJJVKJLRSA-N 463.659 3.983 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(C(C)=O)cc3)cc1)N1CCCC[C@@]21C(=O)OC 36386475 LYDAVVHINZSXHK-MUCKBHKGSA-N 474.557 3.630 0 3 JHAF Cc1ccccc1CN1CCN2C=C(C(=O)Nc3cccc(OC(F)(F)F)c3)OC2=NC1=O 205232448 GQRNYDWUKKLHAT-UHFFFAOYSA-N 460.412 3.998 0 3 JHAF COc1ccc2c(O)c([C@@H](c3cccc(NS(=O)(=O)c4cn(C)cn4)c3)C3CC3)c(=O)oc2c1 13756553 FVCKWPQMLLACPQ-OAQYLSRUSA-N 481.530 3.583 0 1 JHAF OCC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 13802545 RIYUAVWOWLOOFN-SANMLTNESA-N 458.610 3.859 0 1 JHAF CO[C@@H]1[C@H](OC(=O)c2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 14593941 TWKCUZPPTURDOC-GGLGADRISA-N 476.481 3.666 0 1 JHAF biogenic O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(Cc2ccccc2)c2ccccc12 40956404 MSYGRVOQWPMYBC-UHFFFAOYSA-N 451.526 3.857 0 1 JHAF COc1ccccc1N1CCN([C@@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccc(C)cc2)CC1 45196110 BUYGOLNTVBYHDW-HHHXNRCGSA-N 473.573 3.912 0 1 JHAF NS(=O)(=O)c1ccc(CNc2ccc3ncc(-c4ccc(OC(F)(F)F)cc4)n3n2)cc1 45202989 VANWJDXKGJURKG-UHFFFAOYSA-N 463.441 3.554 0 1 JHAF CCN(CC)c1ncc(-c2c(C)noc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 66074199 CCEPCRZUBCXDIG-FQEVSTJZSA-N 496.568 3.763 0 1 JHAF COc1ccc([C@@H]2[C@@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N 66251347 BGOJRWWHAARQSJ-DHIUTWEWSA-N 450.491 3.881 0 1 JHAF Cc1c(NCc2nnc(Nc3ccc(Br)cc3)o2)c(=O)n(-c2ccccc2)n1C 73220994 LDVMWZOOJHVMRL-UHFFFAOYSA-N 455.316 3.986 0 1 JHAF O=C(NCCCN1CCCC1)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081453 XFKUYBIPWLHVBT-HSZRJFAPSA-N 460.578 3.949 0 1 JHAF CNC[C@H]1CC[C@H]2C[C@@]34[C@@H](O)C[C@]5(C)CCC[C@@](O)(C5)[C@@H]3C[C@@]43C[C@@H](CCC[C@H](C)O)C[C@H]3[C@@H]2N1 85547404 HHIIPYLIEWHVRY-UHQUNYLSSA-N 488.757 3.992 0 1 JHAF biogenic,in-vitro CC[C@@H](CO)Nc1ncc(C)c(-c2cc(C(=O)N[C@H](CO)c3cccc(Cl)c3)n(CC)c2)n1 89469432 DHWVFESMPRKBFJ-VQTJNVASSA-N 471.989 3.573 0 1 JHAF Cn1c(C(=O)NN2C(=O)CCS[C@H]2c2ccc(F)cc2)cc(Br)c1Br 95558412 SDRHNQIQHBPSMW-INIZCTEOSA-N 491.180 3.998 0 1 JHAF Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2)c1Cl 95562951 IBTMKWBYOYIWBF-GFCCVEGCSA-N 495.329 3.678 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)NC[C@H]1C 95692469 KJNJKXAQFIYZGQ-GTQRCTGISA-N 476.524 3.702 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 95702282 XHAFUOMMLFRIKJ-KHCICDEESA-N 490.666 3.671 0 1 JHAF COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 136372397 YTMIKUOTNPXFGS-WPFOTENUSA-N 460.486 3.764 0 1 JHAF O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1 146794140 XCQOYNXZUPVYAF-UHFFFAOYSA-N 498.527 3.607 0 1 JHAF Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CC[C@H](N)[C@@H](F)CC1 169699381 DWFYJMOZOIHKDS-WFASDCNBSA-N 491.543 3.720 0 1 JHAF CS(=O)(=O)NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccccc3)n21 207254511 DQHDWRILUICKSN-KRWDZBQOSA-N 493.507 3.945 0 1 JHAF CC(C)c1ccnc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1 221770973 YGVDDRWQIPEHGU-UHFFFAOYSA-N 480.996 3.972 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cc(C)nc(C(F)(F)F)n2)C3)c1 226052032 SUZJMVQIOUMACU-BQFCYCMXSA-N 472.471 3.765 0 1 JHAF O=C(O)CCC/C=C/C[C@@H]1[C@H]2CC[C@@H](O2)[C@H]1CNC(=O)CNC(=O)CCCC1CCCCC1 261097555 FROYJQAZOBNQDJ-BWKCTFQESA-N 462.631 3.964 0 1 JHAF CO[C@@H]1C=C[C@@H]2C=CN(S(=O)(=O)c3ccc(Cl)cc3OCC3CCN(C)CC3)[C@@H]2C1 299870346 UCDQHDDXWKWSOW-MISYRCLQSA-N 453.004 3.538 0 1 JHAF in-vivo O=C(c1ccccc1)c1ccc(OC[C@@H](O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1 473159842 XSYRPGQSNLOMKV-VWLOTQADSA-N 470.569 3.778 0 1 JHAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 586938707 QTFBLVFTYJTTOT-NRFANRHFSA-N 462.019 3.644 0 1 JHAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 586956576 OLPJZTNJRHUWEY-UHFFFAOYSA-N 475.452 3.750 0 1 JHAF CC(=O)N[C@@H](Cc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)c1ccc(Br)cc1 586985751 RAFMHHGAKAOLLP-SFHVURJKSA-N 468.355 3.501 0 1 JHAF O=C(O)[C@H]1[C@H](c2nc3ncc[nH]c-3n2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012017 WELZIMQNJQIDAC-XQZBLHQUSA-N 462.935 3.934 0 1 JHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Br)cc(C)c3[nH]2)c1 587231444 OEJHABCPVQJIGF-UHFFFAOYSA-N 459.344 3.581 0 1 JHAF COC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589738 QJXAGLWXUSHESN-BKMJKUGQSA-N 457.438 3.863 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc12 587615890 ZQIAUSGIBYIKPP-YOJAFSQSSA-N 491.525 3.508 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2c(F)cccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587723628 YDENSAHPQSZSRJ-CFMSYZGJSA-N 456.258 3.776 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC2OCCO2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587749105 MVUWSPWAHWLRKU-SQHYZVFZSA-N 473.383 3.994 0 1 JHAF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C)OC 587788929 ARHMXPYJDUZLHC-XFNZEKPQSA-N 482.394 3.680 0 1 JHAF Cc1cccc(C(=O)[C@]2(c3ccc4ncnn4c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587794609 NJODRTYDFBGYKP-LFVRLGFBSA-N 480.341 3.995 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1 587841135 PWVHAIWKUUYUIH-ZSEKCTLFSA-N 499.402 3.529 0 1 JHAF CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(C(=O)NCc3ccccc3)c2)NC(=O)N1 653825236 JNVSJVSIHCPPTE-XMMPIXPASA-N 498.518 3.899 0 1 JHAF Cc1ccc(Cn2cc([C@@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)nn2)cc1 963190838 YBUASRHTKSEMRQ-PKOBYXMFSA-N 450.848 3.995 0 1 JHAF COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1 1857551311 IRCRYEWFLUGQSN-LOSJGSFVSA-N 499.619 3.817 0 1 JHAF CS(=O)(=O)N1[C@H]2CC[C@H]1CC(n1cc(-c3cccc(C(N)=S)c3)c3ccc(N)cc31)C2 1857583023 MRXPXZWRDFJNMK-ROUUACIJSA-N 454.621 3.652 0 1 JHAF CCN1CCN(C(=O)c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2C)CC1 1857627978 BGQXGGRBNVFUQA-VPUSJEBWSA-N 466.645 3.750 0 1 JHAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356313660 QLYSCEBJWXFAIS-QZNHQXDQSA-N 456.606 3.883 0 1 JHAF C[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)C[C@]3(C)O[C@@]4(CC[C@]3(C)[C@H]1CCC[C@]2(O)CO)COC(=O)C4 2356328774 HAXXAUGQIKCLFE-PFKARPOGSA-N 498.616 3.806 0 1 JHAF Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccc5cccnc45)C3)CC2)c1C 6577273 ICFBWUKLTCVZDV-QHCPKHFHSA-N 492.645 3.601 0 3 JHAF O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)c(C(F)(F)F)c1 95565776 QJCFRHWPIGLAET-UHFFFAOYSA-N 450.436 3.967 0 3 JHAF COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)Nc3ccccc3)CC[C@H]2CC(=O)O)CC1 12481553 TXPLWRGTGJXNSI-VXKWHMMOSA-N 480.609 3.852 0 1 JHAF biogenic O=C(Cc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 13832119 WYEAQHLYRCMOEH-OAQYLSRUSA-N 474.432 3.914 0 1 JHAF CC(C)(C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccc[n+]([O-])c1 27999906 SNYWYEYCQBGNEX-RUZDIDTESA-N 477.008 3.678 0 1 JHAF CCS(=O)(=O)Cc1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2 29558807 RKFKEKOQHNIBLU-QNGOZBTKSA-N 455.624 3.815 0 1 JHAF Cc1ccc(/C=C/C(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)cc1 38579464 PJOHVEQSYPOERL-SHEAVXILSA-N 484.596 3.671 0 1 JHAF C[C@@H](c1nc2ccc(Cl)cc2c(=O)n1C)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 45314625 BKOLTAUIKGZESH-KRWDZBQOSA-N 497.020 3.808 0 1 JHAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ncccc2c1 73278068 WLHBURAYVSPAFA-UHFFFAOYSA-N 459.015 3.769 0 1 JHAF CC(=O)NCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccc(F)cc2)n1 82139523 GYSOTSQACXLJRS-LPNJYYIDSA-N 453.562 3.631 0 1 JHAF CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C 95678601 SZJJHZGBIZRROX-MPCDZSKCSA-N 477.605 3.682 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688442 GLKVRACLSULUNI-YGKZAACZSA-N 457.546 3.514 0 1 JHAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95899526 JEESTPSHWIKCGY-PGFDOFGXSA-N 483.540 3.913 0 1 JHAF C1=N\CCN2CCN(CC/N=C\c3ccccc3OCc3cccc(n3)COc3ccccc3/1)CC2 102957304 OLMRENGDWLYZHI-LONJPSTNSA-N 483.616 3.709 0 1 JHAF COc1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=S)Nc4ccccc4)cc3)C(=O)CC2)cc1 103208529 GITDDWAQKWLCGB-UHFFFAOYSA-N 494.598 3.902 0 1 JHAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 104425197 PSXSQSVJABUEJS-QPTUXGOLSA-N 497.636 3.639 0 1 JHAF COc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)cc(Br)c1O 104700667 HZSLJURPEDVLPB-LJQANCHMSA-N 477.355 3.830 0 1 JHAF CN(C)CCN1C(=O)C(=O)[C@@H](C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 110931562 XZKKFXUWLCFRKN-WOJBJXKFSA-N 469.335 3.708 0 1 JHAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CNS(=O)(=O)C(C)C)c2c1C 118819443 WDIQQAHWWWDJEO-GFCCVEGCSA-N 496.586 3.764 0 1 JHAF C[C@H]1c2[nH]nc(NC(=O)c3ccccc3)c2CN1C(=O)N1CCN(C)C[C@@H]1Cc1ccccc1 149188752 JAPRCEJWSDKPIX-RXVVDRJESA-N 458.566 3.517 0 1 JHAF O=S(=O)(C[C@@H]1CCCO1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 149344190 QJORAXVBBUIRNK-CTNGQTDRSA-N 468.575 3.759 0 1 JHAF COc1ccc(CNC(=O)[C@@H]2C(=O)C(=O)N(CC3CC3)[C@H]2c2ccccc2C(F)(F)F)cc1 169693733 XPGIMJHHKZRREN-PMACEKPBSA-N 460.452 3.509 0 1 JHAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3cccnc3OCCCO)cc2)o1 169696326 WLLHZBMLGAEZOA-GOTSBHOMSA-N 476.529 3.910 0 1 JHAF COc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1 200252587 BNWOAHUQLGQBRW-UHFFFAOYSA-N 488.569 3.981 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cn5ncc6cccnc65)C4)cc23)ccn1 200831026 LIVQYIOTCKUGFL-ZBLYBZFDSA-N 481.560 3.782 0 1 JHAF CNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1 204158568 VFSADVIWSYNYKH-UHFFFAOYSA-N 474.852 3.819 0 1 JHAF COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CC(=O)O)c2C)cc1 205825205 OFEKPPBEFBIIGB-JAIQZWGSSA-N 488.500 3.722 0 1 JHAF COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)c(F)c1 205831919 RVVGEXZEXCMBCG-YVLHZVERSA-N 492.463 3.932 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CCCN2C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1 253640353 ZMBGSOLROXLEAB-JAYJDBRPSA-N 496.696 3.531 0 1 JHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@H](C)N2CCC(=O)CC2)[C@H]1c1ccccc1 253778970 KPBDUUCCIHZLEM-TZGRGIEFSA-N 478.589 3.922 0 1 JHAF CC(C)(C)OC(=O)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 299829397 UDXMVAABRGXVON-UHFFFAOYSA-N 452.599 3.774 0 1 JHAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(Br)ccc(Br)c2[nH]1 586944177 GDRZSJGSENPAPJ-UHFFFAOYSA-N 463.151 3.706 0 1 JHAF COc1cc(Br)c([C@H](N)c2nc3ccc(I)cc3[nH]2)cc1OC 586975315 MTWZSNRIZPTSIY-HNNXBMFYSA-N 488.123 3.995 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3(NC(C)=O)CCC(C)CC3)[nH]c2c1 587233872 FOULIXDJMNNPKJ-UHFFFAOYSA-N 456.568 3.914 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(C(=O)O)cc1)(c1cc(C(=O)O)ccc1C(=O)O)O2 587408121 MPKBDTZWRMJLBX-RUZDIDTESA-N 461.426 3.581 0 1 JHAF CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC(=O)c2cc(C)cc(N)c2O1 587409164 KPNIUBYDVUXTFZ-VWLOTQADSA-N 486.590 3.566 0 1 JHAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)[C@@H]2C1 587431840 IANXVUALZFYDRL-WNOSENDHSA-N 479.573 3.933 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(CC(=O)N2CCOCC2)c2ccccc12 587590907 DBURVMIHEZRNCW-LEAFIULHSA-N 484.508 3.909 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(I)ncn2C)N1 587730620 GRDKJELVNFSBQC-JMCQJSRRSA-N 450.093 3.550 0 1 JHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)NC2CC2)cn1 587867282 YQKOLNKLCDTKIH-UHFFFAOYSA-N 452.458 3.793 0 1 JHAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCC(=O)CC2)nn1 621431395 AZQBDNICQXLTHS-HNNXBMFYSA-N 456.440 3.511 0 1 JHAF Cc1cnc2cccc(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CC(C)C)CC4)cc3)c2n1 653667562 OAKCYTJCVDEOQI-UHFFFAOYSA-N 482.606 3.752 0 1 JHAF C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cccc(Cc2nnc(O)c3ccccc23)c1 653790883 ABVDCRPDOUVOTD-ZDUSSCGKSA-N 468.439 3.754 0 1 JHAF CC(=O)c1ccc2c(c1)[C@](C)(CSc1nncs1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622114 ABTKFHXSGUKGKY-KKSFZXQISA-N 463.581 3.995 0 1 JHAF CC(C)c1ccc(C2=C[C@]3(c4cc(N)ccc4O2)c2[nH]cnc2C[C@H]2C(=O)N4CCC[C@H]4C(=O)N23)cc1 963210363 ZNRNTXUCXSBUTQ-BOSRLCDASA-N 495.583 3.550 0 1 JHAF COc1cccc(Cl)c1[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963684332 DDVXAPPDZKSJGM-HFMPRLQTSA-N 480.948 3.552 0 1 JHAF Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncn1 1772584278 DFYJVEZNHJSNLL-UHFFFAOYSA-N 467.455 3.833 0 1 JHAF COc1cccc([C@@H]2SCCC(=O)N2NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)c1 1772590784 UIBPHJSXAVXVRE-NRFANRHFSA-N 477.464 3.865 0 1 JHAF Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21 1857540103 PIVDGSIZIIQIJE-UHFFFAOYSA-N 461.584 3.515 0 1 JHAF O=C(NCc1ncccc1Cl)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl 1857543043 FAJPCWJOVZXPHP-UHFFFAOYSA-N 461.378 3.984 0 1 JHAF COc1cc2c(cc1OC)-c1ccc3cc4c(cc3c1N(CCN1CCN(C)CC1)C2)OCO4 1857630712 ZMDNUUWAXTULDC-UHFFFAOYSA-N 461.562 3.820 0 1 JHAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC4CCN(C(C)=O)CC4)C=C3C)[nH]c2n1 2356286518 CFKMVUCGFOVQNH-JAXLGGSGSA-N 453.631 3.964 0 1 JHAF COC(=O)[C@H]1[C@@H](OC)[C@@H](O[C@@H]2CCCCO2)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]21 105285672 VTHDACIJKLUNPX-WTNFOEHFSA-N 498.620 3.832 0 3 JHAF CCOCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2111907 ZSUQTXATBZKIGW-AREMUKBSSA-N 460.534 3.564 0 1 JHAF biogenic CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4056019 NKVTYNLWURPSAM-HARLFGEKSA-N 455.942 3.568 0 1 JHAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC 4500191 UMOBFYCTJWCOBD-NOZRDPDXSA-N 498.620 3.827 0 1 JHAF NCCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)SCCN(CCc2ccccc2)C1=O 13801560 AAFBBYLIBYKZEB-RPBOFIJWSA-N 478.662 3.511 0 1 JHAF O=C(Cc1nc2ccccc2c(=O)n1-c1ccccc1I)c1ccncc1 29396895 MUOBYILLRHUWBV-UHFFFAOYSA-N 467.266 3.811 0 1 JHAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccn4)nc32)c1 40394979 VEKSDEIRAJKHPH-UHFFFAOYSA-N 474.471 3.924 0 1 JHAF COc1cc2cc(C(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c(=O)oc2cc1O 49112285 DFEXCQRPKBHOHZ-UHFFFAOYSA-N 465.483 3.847 0 1 JHAF CC(C)(C)OC(=O)[C@@H]1CCCN1CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 73224779 ZRIWPTUEECWPDI-IBGZPJMESA-N 487.556 3.682 0 1 JHAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NC[C@@H]3CCCO3)c2cc1OC 82119593 AZMPXLSQIJUBQK-MAUKXSAKSA-N 458.559 3.548 0 1 JHAF COCCNC(=O)c1cnc(NCC2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144659 YGHLORUOFKGGGZ-UHFFFAOYSA-N 458.559 3.538 0 1 JHAF CC[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207665 PLCYDDFQZLDGOJ-NRFANRHFSA-N 470.529 3.726 0 1 JHAF CCN1CCN(CC(=O)N[C@@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1 95554059 RXIJXXRJSNUVDQ-JOCHJYFZSA-N 481.811 3.596 0 1 JHAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95869588 VEXUJKASBHBIDZ-JBRSBNLGSA-N 451.542 3.506 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@H]21 95892491 JIMHLEHBIHRDBP-GZGNHOFSSA-N 491.588 3.768 0 1 JHAF COc1ccc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)nc1 96907462 GAPCXEBBIQPWQE-KRWDZBQOSA-N 472.505 3.578 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1 103247252 PHNBVYLTLRRMHB-UHFFFAOYSA-N 466.847 3.549 0 1 JHAF C[C@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C[C@H](C)N1 118398236 HBFVIZODUVVXJR-AUSJPIAWSA-N 455.513 3.563 0 1 JHAF CN1C[C@H](O)[C@@H](n2/c(=N/C#N)[nH]c3cc(/C=C4\c5ccccc5COc5cc(F)ccc54)ccc32)C1 118454293 FMRCXWHCSOZFKE-WADMIHMQSA-N 481.531 3.819 0 1 JHAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(N)=O 169695340 RHZCVBGZRQHMMD-XZOQPEGZSA-N 476.554 3.778 0 1 JHAF CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCOCC2)cn3C)ncc1C(F)(F)F 169704578 YQQBEASQSYQSRI-UHFFFAOYSA-N 468.867 3.898 0 1 JHAF Cc1[nH]c(=O)n([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1O 169714297 GRYSBJWYRIQWAD-SBQVMTCPSA-N 499.677 3.868 0 1 JHAF Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=O)c(Br)c1 299834480 JJEUNTYCNBLIET-UHFFFAOYSA-N 467.323 3.744 0 1 JHAF c1ccc(CN2CCC(N=c3[nH]c(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1 473123181 KZDDLLVOVIMXOJ-UHFFFAOYSA-N 485.661 3.911 0 1 JHAF 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 504182048 HEAXKDZPAXOEMH-ZWPRJTNQSA-N 455.595 3.735 0 1 JHAF biogenic CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(Br)c(O)c2[nH]1 586936484 NPSWFFJTJCIFMI-AWEZNQCLSA-N 456.387 3.804 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587141234 ODNSOVBFRVAEJE-UHFFFAOYSA-N 492.529 3.559 0 1 JHAF COc1ccc(-c2nc3cc(I)cnc3[nH]2)c(I)c1 587179447 AOJHMTDAYHTXRQ-UHFFFAOYSA-N 477.043 3.843 0 1 JHAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(OC)c(C(=O)OC)ccc2[nH]1 587179873 APJKYDMLQDVGLX-SECBINFHSA-N 454.268 3.797 0 1 JHAF COc1ccc([C@]2(COCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587346683 KFNDDJKXVNBGIM-ZCYQVOJMSA-N 452.434 3.896 0 1 JHAF O=C(O)CS[C@H](O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369141 CPYDHBGGWQRPNP-OEMFJLHTSA-N 454.475 3.922 0 1 JHAF CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1 587388138 WUTWHZUARDQDKG-XHCCPWGMSA-N 483.609 3.934 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(=O)N(c2cccc(Cl)c2)N=C1C(=O)OC 587459381 CXDNDXXRECYHKV-HSZRJFAPSA-N 456.882 3.668 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(I)cccc12 587571312 QFRJXTVQXBZLJC-IIBYNOLFSA-N 485.233 3.806 0 1 JHAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@@H]3C2)nnc1-c1cnccn1 653728065 MGPBHFVVGJDFMY-OXJNMPFZSA-N 489.571 3.984 0 1 JHAF O=C([C@H]1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1 653843481 FCBVISPGBVZJDX-HXUWFJFHSA-N 489.451 3.966 0 1 JHAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)n1C 963152088 UALLIXLNOZZHLO-YEJXKQKISA-N 499.536 3.646 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1cn(C)nc1-c1cccnc1)N(C(=O)c1ccccc1N)CC2 963160085 VPBBXEJTTMSAJI-VWLOTQADSA-N 469.545 3.869 0 1 JHAF CC(C)(C)C[C@]1(c2ccccc2C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963204635 MRKDQTVEAHQNLV-BSRJHKFKSA-N 460.500 3.866 0 1 JHAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1CCc1ccccc1F 963670230 YROHWIDKGCTSOA-GVAUOCQISA-N 462.521 3.613 0 1 JHAF COc1cc2c(cc1OC)[C@@](C)(c1cnn3c1CCC3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772872 BHVJAKOINYGHRT-NDEPHWFRSA-N 484.556 3.859 0 1 JHAF Cc1nc(N)c2ncn(C3CN(C(=O)c4ccn(CC5CCN(C6CCCCCC6)CC5)c4)C3)c2n1 1857550526 GBMVTCVSAVDBFP-UHFFFAOYSA-N 490.656 3.650 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)C[C@]12O)[C@@H]1[C@@H](C[C@@H]3C)C1(C)C 2356380743 PJYXSTZVXBADRF-OZLGZOAOSA-N 456.579 3.932 0 1 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 199359216 RQFADSLXFWWTDF-SFHVURJKSA-N 454.317 3.823 0 3 JHAF COc1ccc(Br)c(C(=O)Nc2cnn(C(C)(C)C(=O)NCc3ccco3)c2)c1 205234038 ZXPVQHRMNQHODD-UHFFFAOYSA-N 461.316 3.551 0 3 JHAF COc1cc(NC(=O)N2CCN3C(=O)c4cc(-c5ccccc5)ccc4NC(=O)[C@@H]3C2)cc(OC)c1 5396305 HPKHIBMPRCXJNA-DEOSSOPVSA-N 486.528 3.681 0 1 JHAF biogenic CC(=O)C[C@@H]1c2c(ccc3c2OCO3)[C@@]2(C)[C@@H](OC(C)=O)Cc3cc4c(cc3[C@H]2N1C)OCO4 14916856 QNWHWSOSMRYOOT-ZVAKQFDPSA-N 465.502 3.596 0 1 JHAF Cc1cccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1 26494685 KDXMWIZHCFDNIO-OIBXWCBGSA-N 453.583 3.529 0 1 JHAF COc1ccc2c(C(=O)N[C@H](CCC(=O)O)C(=O)O)c(Br)ccc2c1C(F)(F)F 28376976 RYWCZYUPVZVLMV-LLVKDONJSA-N 478.217 3.678 0 1 JHAF COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)CN(Cc2ccccc2)CC3)c1 28863519 WYKPIIHJWKLHAU-UHFFFAOYSA-N 489.522 3.893 0 1 JHAF O=C(O)[C@@H](CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 34801877 SAPCBLWTLXPCAY-HXUWFJFHSA-N 469.902 3.530 0 1 JHAF CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4cccc(OC)c4)cn3)CC2)c2ccccc21 45284331 SXWUZUQEEUTGEX-UHFFFAOYSA-N 495.605 3.616 0 1 JHAF C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1 45364404 OETMGSJJLMYDNZ-QGZVFWFLSA-N 498.400 3.986 0 1 JHAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCc2ccccc2C1 64527738 WAGUYKYPDASIDE-QXWFJRNPSA-N 494.636 3.859 0 1 JHAF COc1cccc(CNC(=O)[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(C)C)c1OC 82069996 LTXBPOIHXARNLQ-NRFANRHFSA-N 451.523 3.738 0 1 JHAF CC[C@H](COC)Nc1nc(NCCCCNC(=O)c2ccncc2)nc2cc(OC)c(OC)cc12 82118600 QXDVFUOCIAFGNE-GOSISDBHSA-N 482.585 3.501 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 95699646 WHRGUWVEVZKSEN-MPCDZSKCSA-N 493.604 3.699 0 1 JHAF CCCN(C)C[C@@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95730397 OGNBHIXSMVQURJ-SKPFHBQLSA-N 460.640 3.772 0 1 JHAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1 95892946 ANPNCKARMDTJMY-NWSQWKLXSA-N 481.549 3.891 0 1 JHAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)C(F)(F)F)o1 101176817 IACZVCYFISPAOZ-SFHVURJKSA-N 487.381 3.686 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3CC[C@@H](C2)N3c2ncc3ccc(F)cc3n2)c1 101352694 LYSXRGSKWCNKHT-PMACEKPBSA-N 457.513 3.542 0 1 JHAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)CC(=O)[C@@H](C)[C@@H]2c2ccccc2)CC1 103217358 MICCTJUONZXGJJ-UVWWXKGLSA-N 463.578 3.681 0 1 JHAF COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)c(F)c1F 103259185 IMJZQJZJNXDLDV-UHFFFAOYSA-N 475.473 3.521 0 1 JHAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CN(c3ccnc(F)c3)C2)c1 103271358 UVKZQVCPVZXPHH-UHFFFAOYSA-N 453.477 3.785 0 1 JHAF O=C(c1cccc(F)c1-c1ncccn1)N1C[C@H]2CN(c3ncc4cc(F)ccc4n3)C[C@@H]2C1 116823238 RGFCMTJNTHGNRL-IRXDYDNUSA-N 458.472 3.573 0 1 JHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](S(=O)(=O)c4ccccc4)[C@H]3C3CCCCC3)cc2)no1 169696412 XZKAXMFBAOMQCC-FYYLOGMGSA-N 479.558 3.752 0 1 JHAF C[C@H](NC(=O)c1cnn(C)c1)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709598 WFIJKBYDPZMLQR-KKSFZXQISA-N 471.508 3.608 0 1 JHAF O=C(c1cccc(Cl)c1-n1nccn1)N1CCOC[C@H]1Cc1cc(-c2ncccn2)ccc1F 222100095 JHVXWNVBCOMNJH-GOSISDBHSA-N 478.915 3.601 0 1 JHAF CC(=O)OC/C1=C/[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC1 238788968 NESDQNZSMCVXPS-WQTQDNHYSA-N 474.550 3.738 0 1 JHAF O=C(Nc1ccc(F)cn1)c1ccc([S@@](=O)Cc2cc(OC(F)(F)F)ccc2O)nc1 261071481 ADGKVDMZEPMSEV-HKBQPEDESA-N 455.389 3.780 0 1 JHAF Cc1n[nH]c2c(C)cc(C(=O)N3[C@H]4CC[C@H]3CC3(Cc5cn(C(C)(C)C)nc5C(=O)N3)C4)cc12 261181986 WHMJWAVNKJMDPE-OALUTQOASA-N 460.582 3.623 0 1 JHAF CC[C@@H](C)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cccc(Cl)c1 504783881 VUEKREKCJIPFPM-DBHNTLKXSA-N 456.974 3.684 0 1 JHAF biogenic FC(F)(F)c1nn(CCc2nc3cc(I)cnc3[nH]2)cc1Br 587118478 NNUPEKPSFGCNQA-UHFFFAOYSA-N 486.033 3.783 0 1 JHAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C2=O 587447929 AFOIYKZWUKYUIG-CXAHNHKCSA-N 460.438 3.618 0 1 JHAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)C1 587490505 XSNYNYUDZBJLCQ-IPLYWENSSA-N 472.582 3.927 0 1 JHAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CS(C)(=O)=O 587609340 VCKKKDUFNSQCJN-URXFXBBRSA-N 454.500 3.822 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)nc2CN2C(=O)c3ccccc3C2=O)N1 587762505 FPPQAOHZSSDPAG-XUSGNXJCSA-N 483.341 3.742 0 1 JHAF CC(=O)C[C@]1(CCN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587763401 YIPVAWIUHBSAGQ-ZLOXQWCVSA-N 473.342 3.983 0 1 JHAF COc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCCN1CCOCC1 587771910 GTDMKXUZPQIUDL-NYHFZMIOSA-N 479.390 3.931 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC3(CN(S(=O)(=O)c4ccccc4)C3)C2)N1 587841988 SQTJUAYRNJNBAA-AWEZNQCLSA-N 465.388 3.802 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccn(Cn2cc(Br)cn2)n1 587860976 HVFWEPFZMBPWLY-UHFFFAOYSA-N 495.259 3.927 0 1 JHAF COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@@]12NCCc1c2sc(C)c1C 963007935 IRLQMSYOPJMSAS-JOCHJYFZSA-N 453.593 3.876 0 1 JHAF CCCN1[C@H](C)Cc2ccccc2[C@]12c1ccc(O)c3c1[C@]14CCN(C)[C@H]2[C@@H]1C=C[C@H](O)[C@@H]4O3 963229599 OAFFYFNERUPTTQ-USORMCEASA-N 458.602 3.556 0 1 JHAF NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNC(=O)Cc4cnc[nH]4)ccc23)c1 1857590976 OHSAIJCQSBWIQY-UHFFFAOYSA-N 473.602 3.876 0 1 JHAF COc1ccc(N(CCN2CCNCC2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)c(F)c1OC 1857599901 BSROXYUQJMTDHB-UHFFFAOYSA-N 499.583 3.588 0 1 JHAF C[C@@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]45C(=O)O[C@@]2(C)[C@H]35)OC1(C)C 2356755125 ISARPXXEGLBOLS-XFVYQFPJSA-N 474.638 3.813 0 1 JHAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4054795 JVCLATJFFXHDCD-IRLDBZIGSA-N 490.000 3.916 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4296764 XYCOTYKVVYAMRV-VYVQKFEUSA-N 468.550 3.614 0 1 JHAF CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c([C@@H](C)O)c2)cc1 13588991 ZEMLJMMVWNCHFW-LLVKDONJSA-N 457.499 3.981 0 1 JHAF COc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc4ccccc4cn1)C(=O)N3CC2 13835638 OOBZIRLXBADNBG-SANMLTNESA-N 462.509 3.740 0 1 JHAF CCOc1c(Br)cc(OC)cc1CNCCCNc1nc2ccsc2c(=O)[nH]1 28351206 FAELXQBMCNBCBL-UHFFFAOYSA-N 467.389 3.746 0 1 JHAF Fc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(F)c(F)c3)n2)cc1F 28570860 YCKLWZMFVZCYMM-UHFFFAOYSA-N 463.439 3.659 0 1 JHAF COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2 29128066 FYVABXFXVMYQBW-XMMPIXPASA-N 471.529 3.817 0 1 JHAF CC(C)(C(=O)Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccc(Cl)cc1 34841806 PQAPOLUOGYUHFT-UHFFFAOYSA-N 469.929 3.728 0 1 JHAF CNC(=N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)[C@@H]1Cc3ccccc3N21 40834502 RUKXABJVRPYOJF-IBGZPJMESA-N 457.559 3.574 0 1 JHAF O=C(O)CN1CCN([C@@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 71317703 AIVGHFSEWWFEAR-RUZDIDTESA-N 491.975 3.953 0 1 JHAF C[C@@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1 72110835 AVCVCCQJIMUKOJ-QGZVFWFLSA-N 467.533 3.980 0 1 JHAF CCCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1 72176705 GTUCRTXIDXWWAJ-UHFFFAOYSA-N 481.608 3.815 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)Cc2ccccc2OC)C1 82200463 GWJJKIQYZBYBDL-XZOQPEGZSA-N 456.558 3.522 0 1 JHAF COc1cc(N2CCN(C(C)=O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84616698 ZTLKRJZFVLSTRU-UHFFFAOYSA-N 467.595 3.771 0 1 JHAF CN(C)CCCNCC(=O)Nc1cc(Cl)ccc1-c1nc(NCCCN(C)C)c2ccccc2n1 95563868 RMQQYGKTGNCGLX-UHFFFAOYSA-N 498.075 3.794 0 1 JHAF C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 95576435 NAELQCOOCWVZJT-CYBMUJFWSA-N 488.507 3.631 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C 95687498 JYGFGBGFPOJJBW-HHJKRLRDSA-N 499.652 3.948 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H]1C 95688574 RENBNVSQSOQEFF-IMWIBFENSA-N 487.641 3.948 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O 95727532 MAQXNBBOUPRBOV-YZIHRLCOSA-N 495.645 3.649 0 1 JHAF CCCN(C)C[C@@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95735045 BJNIKYIOOVPCTN-BSRJHKFKSA-N 464.603 3.603 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 95868735 ICDHNXYRNJNIMF-QFIPXVFZSA-N 466.557 3.871 0 1 JHAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)Nc1ccccc1F 95899741 FFPQCQKYNLBSFI-CKRMUJODSA-N 483.540 3.867 0 1 JHAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104267871 LKMRWPJSYVTGPU-DQEYMECFSA-N 458.647 3.853 0 1 JHAF COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)c2ccccc21 113095996 IFZQRFCQFJAXPF-FCHUYYIVSA-N 482.669 3.557 0 1 JHAF CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@H](O)C(F)F)nc3)cc(-c3ccccn3)c2s1 144680489 GYNKVEDHBWSURD-IRXDYDNUSA-N 486.504 3.616 0 1 JHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cn(-c2ccc(Cl)cc2)cn1 214013325 OYVVZWSDLVZFTI-HWWQOWPSSA-N 463.325 3.848 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(CN(C)C)c3)cc2[nH]1 217646541 CFQMCKHVXRXETB-SANMLTNESA-N 471.517 3.657 0 1 JHAF COc1cc(C)c2c(c1C)Oc1c(c(C)c(OC(C)=O)c3c1[C@@H](OC(C)=O)OC3=O)OC2=O 238777741 LRDSRPNZXUTRCA-QHCPKHFHSA-N 456.403 3.603 0 1 JHAF CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NC[C@H]3CCCO3)c3ccccc3C(=O)N1CC2 245257668 CCSOQIHTLYFUSP-AYCKEJKLSA-N 464.562 3.616 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NC[C@@H]4CCCO4)c3Cl)C2)cc1 261165788 RWCWWXPTVZDAMW-RYGJVYDSSA-N 459.978 3.576 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3sc4c(c3C)C(=O)N3CCC=C3N4)nc2c1 587029061 GRVMSXAEBJVTBL-UHFFFAOYSA-N 457.581 3.743 0 1 JHAF CN(C)/C=C1\N(C(=O)C(F)(F)F)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587328048 IKQCZAJLVWBXTP-CJWFDVLBSA-N 464.415 3.827 0 1 JHAF COC(=O)C(=O)c1c(-c2[nH]c(C)c(C(=O)OC)c2C)[nH]c2c1c(Br)cc1n[nH]cc12 587623515 IRBNTAPWVOBSJY-UHFFFAOYSA-N 473.283 3.561 0 1 JHAF CC(=O)C[C@]1(CCN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587760191 JKSMCDUCDFLRJU-ZLOXQWCVSA-N 473.342 3.983 0 1 JHAF Cc1cccc(C)c1NC(=O)[C@@H]1C[C@@H](C(=O)Nc2c(C)cccc2C)N1NC(=O)c1ccncc1 653819706 XEWYVGJEXGIFNN-VXKWHMMOSA-N 471.561 3.680 0 1 JHAF COc1ccc(C(=O)Oc2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)cc2OC)cc1 963488904 GTZQMMMYUOOOGN-RDPSFJRHSA-N 463.486 3.625 0 1 JHAF 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N=C(N)NCCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)CCc1ccc(O)cc1 84670742 YDTJHKDNUYRWTR-RUZDIDTESA-N 486.616 3.864 0 1 JHAF CCN1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc5occc5c4)cc3)CC2)OCC1=O 95559730 RZLUSKXGVPPJDQ-UHFFFAOYSA-N 454.548 3.502 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1nccs1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95680987 YMXFMJSKABUNPZ-SPEDKVCISA-N 488.654 3.888 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@@H](C)NC[C@@H]1C 95688955 NUZAMTOBMKNCBP-WJONJSRFSA-N 458.534 3.563 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccncc1 95701736 BDJJIBQHCGKLLQ-ISJBWFOZSA-N 495.645 3.649 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@H]2C1 95873867 XNNMBMLPDQOQSL-SDHSZQHLSA-N 479.531 3.878 0 1 JHAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95875446 XZCPBPMYSZSCPJ-PVHODMMVSA-N 477.630 3.503 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H]1CO2 95888913 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204999991 ARFVFRRCPKPXGP-UHFFFAOYSA-N 457.563 3.661 0 1 JHAF COc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1 221123629 OJXHVKRDKPVNQU-KBXCAEBGSA-N 478.805 3.966 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3n[nH]c4c3CCC(C)(C)C4)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221394700 UEWVORHUFCHWRD-LBTNJELSSA-N 487.605 3.551 0 1 JHAF O=C1CCC(c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN3CCCC[C@H]23)=C2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3 238778547 GUEYPHNOECJYSV-NINLBKSHSA-N 488.676 3.658 0 1 JHAF O=S(=O)(NCCc1nc2c(Br)ccnc2[nH]1)c1c(Cl)cccc1Cl 586942619 GLYTVTNDVBPQRR-UHFFFAOYSA-N 450.145 3.548 0 1 JHAF CC1(C)[C@@H]2CC[C@@]1(CS(N)(=O)=O)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369912 RNHNCCZMJHKUPK-DRRUGAFGSA-N 459.539 3.744 0 1 JHAF CCOC(=O)C[C@]1(c2cccc(I)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587427887 KXEDFTKBFQPYND-IIBYNOLFSA-N 478.282 3.896 0 1 JHAF CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1nnnn1C 587759345 KHRSJHPNGJCTSM-XUSGNXJCSA-N 476.350 3.713 0 1 JHAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCN1CCN(C)CC1 587764598 GHGRSAVAYQWUKF-GYCJOSAFSA-N 492.433 3.847 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 587863439 KAXHOGPKVNLJOU-UHFFFAOYSA-N 494.495 3.714 0 1 JHAF C[C@@H]1CC[C@](C)(CNC(=O)c2cccc(OCC(=O)O)c2)C[C@H](c2ccccc2)[C@@H](O)[C@@H](O)C1 618017501 LPAYLPLJIVSHHY-UDKUZNEASA-N 469.578 3.602 0 1 JHAF C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772619164 FUIOBDQCRVPBTK-RDTXWAMCSA-N 461.488 3.566 0 1 JHAF CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5F)cc4c32)C1 1772624818 UIARIXNNMVEXGS-HDICACEKSA-N 479.556 3.770 0 1 JHAF O=C(NN1C(=O)CCS[C@H]1c1ccc(O)cc1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 1772655112 GZCVINPFDKFINE-FQEVSTJZSA-N 463.437 3.562 0 1 JHAF COc1cc2c(=NC3CCN(C)CC3)cc(-c3ccnc(O)c3)[nH]c2cc1OCCCN1CCCC1 1857636249 ZLBLKGAAVYRTLZ-UHFFFAOYSA-N 491.636 3.804 0 1 JHAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(c2ccncc2)CC1 1857752878 XADFARDCBHFGPC-UHFFFAOYSA-N 461.472 3.562 0 1 JHAF CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)cc1 2356297925 BYVVROHPBUNUAT-OASJLCFRSA-N 475.637 3.543 0 1 JHAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)c4c(c3C)O[C@H](C)C4(C)C)[C@H](O)[C@@]2(C)[C@@]1(C)O 2356717781 XEVKZSAFNVBSSK-DUXXXMKFSA-N 472.578 3.784 0 1 JHAF CCCCCC=CCC=CCCCCCCCC(=O)NCCC(=O)N[C@@H]1CNC(=O)N(C)C1=O 2356805560 ZWCDRMRUWBWCMO-JOCHJYFZSA-N 476.662 3.973 0 1 JHAF CCCCCn1c(O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)c2ccccc21 6472308 HCROORUOPYMMTK-UHFFFAOYSA-N 460.534 3.947 0 1 JHAF Cc1ccc(-c2ccc(C(=O)N[C@@H]3CCCCN(CC(=O)Nc4cccc(CN)c4)C3=O)cc2)cc1 13588671 LAUMXWXWFPYGQQ-AREMUKBSSA-N 484.600 3.870 0 1 JHAF COc1ccccc1N1CCN(Cc2nc3c4ccccc4nc(O)n3c2Br)CC1 13780716 AOHBOKIIAUCUDF-UHFFFAOYSA-N 468.355 3.681 0 1 JHAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3C=C12 22940086 ZGWLOBCQHKCSSG-UXJUZMSRSA-N 450.579 3.767 0 1 JHAF biogenic COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4csc5ccccc45)CC3)[C@H]1CO2 26657469 SNKCREOVGWDJDI-HYBUGGRVSA-N 479.602 3.848 0 1 JHAF CCOP(=O)(OCC)[C@@H](c1cc(OC)c(O)c(OC)c1)N1CCN(c2ccccn2)CC1 26822155 NOLVIZUKJFMBTQ-QFIPXVFZSA-N 465.487 3.891 0 1 JHAF CCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@@H]1CC[C@@H](CCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 28569588 CTUPPWQYDNGORK-YJRODCGWSA-N 470.647 3.550 0 1 JHAF CCOc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Br)cc2)cc1 28957547 PWWZMSGHCWBIOM-FQEVSTJZSA-N 481.412 3.707 0 1 JHAF O=C1Nc2ccc(N3CCCC3=O)cc2[C@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45291772 YVGGYHZIJCVOIE-HXUWFJFHSA-N 451.376 3.702 0 1 JHAF N=C(N)NCCC[C@H](NC(=O)[C@H](c1ccccc1)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 58533017 YXEWOFIFVMEZPI-BJKOFHAPSA-N 492.023 3.536 0 1 JHAF Cc1nc2cc(OC[C@H](O)CN3C[C@@H](C)N(CC(=O)Nc4c(C)cccc4C)C[C@@H]3C)ccc2s1 58623705 HCPZICHHYWSYQC-TUNNFDKTSA-N 496.677 3.995 0 1 JHAF O=C(Nc1ccc(-c2nnc(NCCCN3CCN4CCC3CC4)o2)cc1)c1ccccc1F 84618123 JYUBNUMVEOHBQB-UHFFFAOYSA-N 464.545 3.710 0 1 JHAF O=C(NCCCn1nc(Cl)c(N2CCCNCC2)cc1=O)Nc1ccc(-c2ccccc2)cc1 84690642 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CCCn1ncc(I)c1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962768346 RERFXAORVGEMMU-KGLIPLIRSA-N 463.241 3.633 0 1 JHAF CS(=O)(=O)[C@@H]1CCC[C@@H](c2cnc(N)c(-c3ccc(C(=O)NCc4ccccc4)c(F)c3)n2)C1 1772654817 WYJIBFVWNBNTET-IEBWSBKVSA-N 482.581 3.866 0 1 JHAF CC=C(C)C(=O)O[C@@H]1c2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 2356516732 HNLUKMPUUDEEQB-OWYCYUENSA-N 496.512 3.926 0 1 JHAF CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NC=Cc1c[nH]c2ccccc12 2356786856 SRFCPHHRPXCPPJ-YZYNAAERSA-N 474.605 3.875 0 1 JHAF NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc(C(F)(F)F)cc2[n+]1[O-] 36383496 HDDZNJKLUPUQIV-UHFFFAOYSA-N 475.254 3.679 0 3 JHAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(F)cc1 199364992 DQZCLTCIVVDBDH-QFIPXVFZSA-N 488.648 3.552 0 3 JHAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4079450 XDMSMWRDFKUAJT-GGBSJPMNSA-N 459.546 3.703 0 1 JHAF C[C@@H](NCCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 13518572 CVEMWPNQHFKFCM-SKCUWOTOSA-N 482.628 3.775 0 1 JHAF Cc1ccc(CNC(=O)[C@@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 15959130 ANMUUAQHBNOKBD-AMGIVPHBSA-N 458.562 3.853 0 1 JHAF biogenic Cc1nc(C(=O)N(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C[C@@H]2CCCO2)cs1 19300761 XEKRAWRKOJLQLA-NRFANRHFSA-N 484.597 3.921 0 1 JHAF O=C(O)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1 27212163 COZGZMCLUAHPHG-KRWDZBQOSA-N 456.370 3.644 0 1 JHAF c1ccc(-c2c(-c3ccc(CN4CCOCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1 28879263 YKMSWECJITXGJA-UHFFFAOYSA-N 498.631 3.706 0 1 JHAF C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12 34949176 ZVZIVIOIZHSZJU-CQSZACIVSA-N 454.533 3.898 0 1 JHAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCN 35033587 BWFRMYKVIRGJOT-VWLOTQADSA-N 476.706 3.785 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314 36476002 QWWMIXXQNLRXIB-ATTGEPADSA-N 484.596 3.666 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)nnn5C(C)C)CC3)c2c1 45226477 UPTANJRGGSADPR-MHZLTWQESA-N 474.609 3.857 0 1 JHAF O=C(O)C[C@H]1CCN(C(=O)c2ccccc2)C[C@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 50806783 GJGIOBXBZIMFFT-FGZHOGPDSA-N 490.604 3.610 0 1 JHAF biogenic Cn1c(=O)c(CN(C(=O)C2CCCCC2)C(C)(C)CCN2CCOCC2)cc2ccccc21 58506496 KPFXQSSJRGMPNF-UHFFFAOYSA-N 453.627 3.948 0 1 JHAF C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1 66112574 BHZNGMOMDQDTGT-HNNXBMFYSA-N 451.350 3.732 0 1 JHAF COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1 68198680 QOSFZTVPVNEQRB-SFHVURJKSA-N 452.902 3.595 0 1 JHAF CC(=O)N1CCN(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccccc2)CC1 82133467 XDGSWPBKONNQLF-UHFFFAOYSA-N 463.969 3.756 0 1 JHAF CC(C)CN(CC(C)C)C[C@H](CO[C@@H]1c2nc[nH]c2N(C)C(=O)N1C)OC(=O)c1ccccc1 84756656 XXNVYAINSJEESF-NFBKMPQASA-N 471.602 3.766 0 1 JHAF in-man C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95708811 CYSFTOBSFRBPOO-AJNASXPYSA-N 486.616 3.999 0 1 JHAF O=S(=O)(N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)c1cc(C(F)(F)F)ccc1Cl 95784191 PQJSRPACUMAUQE-QGZVFWFLSA-N 492.947 3.673 0 1 JHAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]1C 95794374 MRJHOTBGYQVXMQ-XLNZFTOWSA-N 474.646 3.967 0 1 JHAF CNC[C@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95847385 KOOMWTSRVMNQAA-LJKQEARRSA-N 490.604 3.852 0 1 JHAF CCC(=O)N1CC2(CCN(C(=O)Nc3c(C)noc3C)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95865001 VMAIHIRLRJTNCQ-FQEVSTJZSA-N 495.580 3.633 0 1 JHAF CCOC(=O)C[C@H](NC(=O)Nc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 103290911 XXRZPUBFEOOXMA-LKAHAZCJSA-N 484.549 3.592 0 1 JHAF CCNC(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 103300592 JGYJLBDDNRAVDV-HNNXBMFYSA-N 462.930 3.708 0 1 JHAF O=C(Nc1ccc(OC2CCN(S(=O)(=O)c3cccs3)CC2)cc1)N1Cc2ccncc2C1 167505110 WHJBQRXPQDBYPI-UHFFFAOYSA-N 484.603 3.923 0 1 JHAF CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1 169310366 VXKCYKXMVUMKKQ-DEOSSOPVSA-N 480.678 3.530 0 1 JHAF Nc1nccc(Oc2ccc(NC(=O)CS(=O)(=O)Nc3ccccc3)cc2F)c1Cl 169333303 RPCALHKREKEQGZ-UHFFFAOYSA-N 450.879 3.629 0 1 JHAF CCOc1nn(C(C)(C)C)cc1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2 169702630 OUCQXMYKPOSQBE-UHFFFAOYSA-N 456.543 3.726 0 1 JHAF COc1cc(F)c2c(c1)[C@]1(CCSC(N)=N1)c1cc(NC(=O)c3cnc(OC)cn3)ccc1O2 205171263 GTNDHGPFQLLMRP-QHCPKHFHSA-N 481.509 3.686 0 1 JHAF O[C@H](COc1cccc(-c2ccc3ncn(C4CNC4)c3c2)c1)CN1CCc2ccccc2C1 220066326 BUILFHCOJDMYMF-VWLOTQADSA-N 454.574 3.646 0 1 JHAF CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(Br)cc34)CC2)o1 220788392 CAKSGLVAMRZEFK-UHFFFAOYSA-N 489.370 3.737 0 1 JHAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO 299852645 VSAMVAUKGBMBSU-ZXNZYJFHSA-N 460.562 3.732 0 1 JHAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299880303 MBANRAHNUGARIU-TWWGPRNNSA-N 473.367 3.969 0 1 JHAF COC(=O)c1ccnc2nc(-c3cc4cccc(NS(=O)(=O)c5ccc(OC)cc5)c4[nH]3)[nH]c12 586953974 VMSZHDCSYLIONE-UHFFFAOYSA-N 477.502 3.702 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355587 YSWVFTNERKPWJP-IGKIAQTJSA-N 494.471 3.935 0 1 JHAF CN(CC(=O)O)S(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587360273 MCLBWAMVPXKOFG-ZCYQVOJMSA-N 499.516 3.511 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2cc(Br)c(Br)cc21 587374034 WPIUYULEEJCHJY-KRWDZBQOSA-N 452.102 3.915 0 1 JHAF COc1c2c(c([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3c1OCO3)CCN(C)C2 587593585 KMBCVYNUECWZES-ZBLYBZFDSA-N 475.497 3.994 0 1 JHAF Cc1nn(C)cc1C(=O)C[C@]1(c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587759139 SQPUWDFYYCLZJF-IPQOISQHSA-N 474.378 3.723 0 1 JHAF C[C@H](CCC(=O)O)Cc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587962635 HWWDVUWSRBMZRD-GOSISDBHSA-N 463.582 3.606 0 1 JHAF CCc1ccc(-c2nnc(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1 653749471 ZXBYJAIIQZODRQ-SANMLTNESA-N 494.546 3.936 0 1 JHAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CCN2CCC2)CC1 1772576092 WVTHMUMKIIXBSD-UHFFFAOYSA-N 467.568 3.853 0 1 JHAF CN(C)Cc1ccn2c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)c(C3CC3)nc2c1 1857540009 FZHYQESDCMHHPJ-UHFFFAOYSA-N 468.609 3.884 0 1 JHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(C3Cc4ccccc4C3)C(=O)[C@H]21 1857600654 ASPYCBWPMRYMRJ-SLSDLSHTSA-N 466.474 3.959 0 1 JHAF COc1cc2[nH]cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)c(=O)c2cc1OC 2356764526 OJSGVMBSSVKZEK-BSFYXZHCSA-N 463.578 3.581 0 1 JHAF C[C@@H]1C[C@H](O)[C@H]([C@H](C)[C@@H]2[C@H]3C[C@@H]4[C@@H]5CC(=O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@@H]5C[C@@]4(O3)C2(C)C)N(C)C1 2356782624 JZFRPEJMJHPTGA-HPBHTHHSSA-N 473.698 3.900 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1 61907050 MTGVFDBLJAELCJ-QFIPXVFZSA-N 460.983 3.648 0 3 JHAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 760215 QODPCEQBIAFYEB-FCHUYYIVSA-N 478.593 3.529 0 1 JHAF COc1ccc(CCN[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC 763036 ISFWPZFDMHHNOJ-NRFANRHFSA-N 454.567 3.611 0 1 JHAF COc1ccc2nc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc5cccnc45)C3)sc2c1 2929153 IHAMMQYJKMEISQ-MRXNPFEDSA-N 482.587 3.893 0 1 JHAF COc1ccc(CNCc2cc(NS(C)(=O)=O)cc(C(=O)N3CCCCC3)c2)c(C)c1C 12279465 LHFAIDWSFWKLIC-UHFFFAOYSA-N 459.612 3.599 0 1 JHAF CCC1(O)CCN(C(=O)O[C@H]2CC[C@@H]3CCC[C@H]2N3S(=O)(=O)c2ccc(Cl)cc2)CC1 28827269 PQRXTVTWKPXNJI-SXLOBPIMSA-N 471.019 3.788 0 1 JHAF COc1cccc(C(=O)CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)c1 29057622 YJVNJRJLAUABGJ-UHFFFAOYSA-N 453.086 3.632 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)CC1 36248182 ZMBGSOLROXLEAB-UHCVVMIDSA-N 496.696 3.531 0 1 JHAF C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/[C@@H]3OC(C)(C)O[C@H]3CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 40423675 VMHRANMFBZFIPY-MHXITNHMSA-N 495.638 3.824 0 1 JHAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](N)C[C@@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C 43020365 HMXUWQWZWZLSAO-BUZMGHMJSA-N 480.690 3.946 0 1 JHAF Cc1ccc(C2=N[C@H](C(=O)NCc3cn(Cc4cccc(Oc5ccccc5)c4)nn3)CO2)cc1 49112751 MCLZFHLYPZOVGI-VWLOTQADSA-N 467.529 3.889 0 1 JHAF CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 49771967 QPYCOBUGIVWEDU-QFIPXVFZSA-N 479.533 3.641 0 1 JHAF CC1=CC(=O)[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@@H]2[C@H]3C[C@H]4C[C@@]12C[C@@]4(C)O3 72173443 ZQWQCYDSOHHMEG-UUKQQJLFSA-N 455.507 3.624 0 1 JHAF O=C(CNC(=O)c1csc(Nc2ccccc2)n1)NCc1cccc(OC(F)(F)F)c1 82084834 YIYRUJWQOXTIHW-UHFFFAOYSA-N 450.442 3.832 0 1 JHAF O=C(NCCCC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)O)OCc1ccccc1 82085024 IYUWNAJFCFTNAW-INIZCTEOSA-N 457.508 3.683 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)c2cc(OC)ccc2OC)C1 82200188 HITFSFCKESDDRH-NZQKXSOJSA-N 472.557 3.602 0 1 JHAF COc1ccc(-c2nc(C(=O)N[C@H](CO)c3ccccc3)c(CN)o2)c2ccc(C(F)(F)F)nc12 84603712 IBSXVSMWFODLPX-MRXNPFEDSA-N 486.450 3.839 0 1 JHAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2[C@@H]1C[C@@H]3O 95583314 IZQGPIIOAMUKOS-ZEQRLZLVSA-N 455.489 3.830 0 1 JHAF COc1ccc(NC(=O)N2CC3(C2)CN(CC2CC2)[C@H](CO)c2c3c3ccc(OC)cc3n2C)cc1 95868557 JGPIKGVLZOIQGX-XMMPIXPASA-N 490.604 3.740 0 1 JHAF Cc1ccc(S(=O)(=O)C(=O)NC2C[C@H]3CCC[C@H](C2)N3S(=O)(=O)c2ccc(Cl)cc2)cc1 102014999 FAJNHWIBLHMWBI-RTBURBONSA-N 497.038 3.906 0 1 JHAF O=S(=O)(C[C@@H]1CCOC1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148546822 XEIMAMLLUYVVAE-UXHICEINSA-N 468.575 3.617 0 1 JHAF NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCF)c2)C2=NCC(F)(F)CN12 169334545 YMCAEGQLCUHXHN-OAQYLSRUSA-N 454.399 3.558 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)CP(=O)(OCC)OCC)C1 299883511 RLIWSLFUTFMQLS-HJNYFJLDSA-N 480.542 3.842 0 1 JHAF NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(F)cc2)c1 473115602 ULARISHMMGRAJY-UHFFFAOYSA-N 470.460 3.580 0 1 JHAF O=Cc1ccc(-c2cc(F)ccc2-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)cc1 587159302 XHNWMYLTYGWBCZ-UHFFFAOYSA-N 472.520 3.599 0 1 JHAF COC(=O)C1C[C@H]2CC3(C[C@@H](C1)N2C(=O)OC(C)(C)C)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 587436918 VHSGXYDSWBZYMA-QQBVNKATSA-N 457.523 3.533 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cccc(I)c12 587566708 AGDJDPADGUWGOX-DYESRHJHSA-N 485.233 3.806 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccccc12 587709303 KQORINKSMDJHKA-YPMLDQLKSA-N 474.248 3.886 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)N3CCC(O)CC3)cc2)N1 587771673 WMEISSKMEXBDMF-PSLXWICFSA-N 477.374 3.574 0 1 JHAF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cccnc3)nc12 653737465 FLQRGJSVWIUPPP-UHFFFAOYSA-N 460.582 3.842 0 1 JHAF Cc1nn(C2CCN(C(=O)[C@H](C)N)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1 653887042 HZSFGSOFGMHYMF-AWEZNQCLSA-N 494.003 3.512 0 1 JHAF COc1cc(OCC(=O)O)ccc1[C@@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625800 CXZLPSQQFQGVFK-NZQKXSOJSA-N 499.516 3.697 0 1 JHAF COc1ccc([C@@]2(CCS(=O)(=O)c3ccc(C)cc3)NCCc3nc4ccccn4c32)cc1OC 962984644 FKONCQVZBKNVDV-HHHXNRCGSA-N 491.613 3.913 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2C12CCN(CCc1ccccc1)CC2 963149606 QGGGLWBZZDJKOZ-LJQANCHMSA-N 457.596 3.923 0 1 JHAF CC(=O)N1CCc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2[C@H]1C 1772617755 QJRXHWYPTZIIMW-CYBMUJFWSA-N 481.494 3.945 0 1 JHAF COC(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772621769 VZCYPVCXQSRLKS-UHFFFAOYSA-N 460.412 3.965 0 1 JHAF O=C(O)CN1CCC2(CC1)COc1cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc12 1857538657 ZHWCKEMQXTXRCU-UHFFFAOYSA-N 470.374 3.778 0 1 JHAF Cc1nsc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(-c4ccc(F)c(F)c4F)cccn3[nH]2)n1 1911586660 IAINSZMFDDIZGX-ZHZUQJFRSA-N 471.512 3.722 0 1 JHAF CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NC=Cc1c[nH]c2ccccc12 2356380182 UTJKZLHQWWNPPP-UIOOFZCWSA-N 474.605 3.875 0 1 JHAF C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C([C@H](O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O 2356515033 WYUGOKWLBXFMGU-JKQRDJJTSA-N 462.627 3.718 0 1 JHAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCn4ccc5[nH]ccc54)c21)C[C@H](C(C)(C)O)O3 2356648728 OCYHOMGEEBBJPS-JOCHJYFZSA-N 464.518 3.975 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1 768377 XWCBIWHNJMNPOS-OMRRSGFHSA-N 450.579 3.507 0 1 JHAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC 772327 UWQOUQSTERGWGG-UYAOXDASSA-N 476.957 3.592 0 1 JHAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccccc3F)N(C(=O)c3ccco3)C2)c1 785591 RZEOYWFAMKDMHV-FYYLOGMGSA-N 466.509 3.586 0 1 JHAF CC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2COc3ccccc3O2)CC1 2971667 PWGLZPCQUFCHDH-GOSISDBHSA-N 465.575 3.587 0 1 JHAF C[C@H]1CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)C[C@@H](C)O1 4048689 SBKQKEBXURNQSR-CALCHBBNSA-N 499.999 3.834 0 1 JHAF Cc1cccc(C(=O)O)c1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 13433096 VLWDFMZBUNIJCT-UHFFFAOYSA-N 450.516 3.693 0 1 JHAF O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)[C@@H]1CCCN1 14961569 DQXVAIQIVNIAFH-IBGZPJMESA-N 486.403 3.936 0 1 JHAF COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccc(F)cc3)c2=O)cc1 25423211 JTPILBIGEFTYNX-AEFFLSMTSA-N 476.508 3.900 0 1 JHAF biogenic O=c1[nH]c2ccccc2c(=O)n1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1 26375919 XJMYQSULBMVILP-XNMGPUDCSA-N 484.575 3.723 0 1 JHAF CCC(CC)C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 27520288 HWEXVHURJZFMLF-KAXLYWADSA-N 458.595 3.977 0 1 JHAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)Oc2ccccc2)cc1 28087039 QVEDJRPOCSGZQT-UHFFFAOYSA-N 470.595 3.591 0 1 JHAF Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(O)c1CC(=O)NCc1ccnc(N)c1 28570198 RXPVADHBCMNBEO-UHFFFAOYSA-N 495.388 3.644 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1 28706627 ZJBLYIPAKJHYOO-RPBOFIJWSA-N 494.613 3.519 0 1 JHAF CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)CCc2c[nH]c3ccccc23)CCc2ccccc21 29406944 YQKOOTWWMYRKPV-JOCHJYFZSA-N 461.562 3.906 0 1 JHAF CCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl 82157649 WLIUJNUKZIEWRX-UHFFFAOYSA-N 462.399 3.814 0 1 JHAF O=C(NCCCCc1nc2nc(N3CCCC3)ccc2[nH]c1=O)OCc1ccccc1Cl 82231450 HMDXWIWYFAAPTH-UHFFFAOYSA-N 455.946 3.821 0 1 JHAF COc1ccccc1CN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H]1C 95687333 ZUNFVDQFBBFBKV-GNBJCERTSA-N 483.609 3.660 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccnc1)O2 95725862 OOSJLFQXFIXIOO-KYTVRQNUSA-N 490.604 3.504 0 1 JHAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CC1 95881725 SJOVMCPVBGRFMC-JUIYCPNDSA-N 455.558 3.528 0 1 JHAF CN(C)CCn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 96167385 YQBHCXNSRTWRPM-UHFFFAOYSA-N 469.553 3.565 0 1 JHAF Cc1ccc([C@H]2[C@H](C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 100308839 OGAMKPHJXLSLMY-UXHICEINSA-N 457.368 3.661 0 1 JHAF CS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1 103239861 GOYHOOQEXDIDKG-SANMLTNESA-N 493.666 3.511 0 1 JHAF CS(=O)(=O)Nc1ccc(NC(=O)Cn2cc(COc3ccccc3)nn2)cc1Oc1ccccc1 103253832 CBDFSLDQVHDBNF-UHFFFAOYSA-N 493.545 3.660 0 1 JHAF COc1cc(N2CCN(C)CC2)ccc1Nc1nc(C)c2c(n1)N(C)c1ccccc1C(=O)N2C 114231741 OXTSNXXVWGKOMB-UHFFFAOYSA-N 473.581 3.647 0 1 JHAF NC(=O)c1cc(OCCN2CCCC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12 114349241 VLDBJWVUUJBZDY-UHFFFAOYSA-N 459.472 3.834 0 1 JHAF CC1(COc2nc(C(=O)N[C@H](c3ccccn3)C(F)(F)F)ccc2Br)COC1 143385370 FQYBTYOBSYBMCM-CQSZACIVSA-N 460.250 3.688 0 1 JHAF CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3cc(OC)c(OC)c(OC)c3)cc21 169309854 CLICPRMRJONPKL-DHUJRADRSA-N 494.569 3.789 0 1 JHAF O=C(NCc1ccco1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2c1=O 169312835 MVFYJBVXDKKCAN-UHFFFAOYSA-N 491.447 3.871 0 1 JHAF CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N(CC)CC)c2ncccc23)CC1 207535427 RKFIEBSNVSQAJU-UHFFFAOYSA-N 457.619 3.566 0 1 JHAF Nc1ncnc(N2CCN([C@H](CN3CCC3)c3cccc(F)c3)CC2)c1-c1ccc(F)cc1 218694817 WSKDMHDDEWWFCX-JOCHJYFZSA-N 450.537 3.573 0 1 JHAF CC(=O)[C@](O)(C(C)C)[C@H]1OC(=O)[C@@H]2[C@H]1O[C@H]1C=C3C4=C(CC[C@]3(C)[C@@H]21)[C@@]1(C)CC[C@H](O)C[C@@H]1CC4 255221047 JHLZEFPEROQOHV-UKEPIUKFSA-N 484.633 3.886 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cncc(Cl)c4[nH]3)cccc12 586943565 DQXHBTXKWUCWJF-SFHVURJKSA-N 487.029 3.979 0 1 JHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 587049268 FSQUVVPVQYURBC-VAWYXSNFSA-N 489.985 3.857 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(Cc5cc(N)ccc5F)[nH]c4c3)cc2)CC1 587141972 GZNSANQEAZBNRF-UHFFFAOYSA-N 472.568 3.875 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CCC=C(NNS(=O)(=O)c3ccc(C)cc3)C1)CC2=O 587490678 XTYJGMDBLCKMLR-XMMPIXPASA-N 456.564 3.908 0 1 JHAF COc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCCN1CCN(C)CC1 587598682 XYHDBFMPGZMLKC-RBJSKKJNSA-N 490.556 3.730 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNC(=O)c3[nH]c(Br)cc32)N1 587682576 MRYUGSVRFAWTRG-WNWIJWBNSA-N 457.141 3.590 0 1 JHAF COC(=O)[C@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587769567 OCZLCYCWHCWVMZ-LAECCNGNSA-N 471.367 3.890 0 1 JHAF CC(=O)N1CCC(n2ncc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c2C)CC1 653891163 ONDLPAJKNFWPJO-UHFFFAOYSA-N 450.934 3.877 0 1 JHAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2c(O)cccc2[C@]12c1c(N)ccc3c1CCN2C3 962963990 XRQBJXCYLJYXRU-VGTADKHUSA-N 454.526 3.888 0 1 JHAF CCOC(=O)c1ccc([C@]2(C(F)(F)F)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)o1 963136564 GDTVVXAPXHZSPD-NSPYISDASA-N 490.456 3.965 0 1 JHAF CN(C)c1ccc(NC(=O)C[C@@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963137435 FCRPIDBVHKRHEJ-SBUREZEXSA-N 474.583 3.700 0 1 JHAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963137903 HCOFGBIEVGSLDD-QMHKHESXSA-N 490.582 3.817 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]1C(F)(F)F)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963233158 TVGIHYOIBYKNKC-NJNPRVFISA-N 465.472 3.991 0 1 JHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)C2(C[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H]3C2)N1 963234346 QKJGZPRLVZUUAU-JXQFQVJHSA-N 457.530 3.708 0 1 JHAF Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1[C@@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963237307 XLKNJMUHNGAIGN-LOSJGSFVSA-N 464.529 3.818 0 1 JHAF CCOc1cc(CN2CC3(CC(N4CC[C@@H](C(=O)O)C4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1 1772620489 RJDJQVCTTXFITR-HXUWFJFHSA-N 497.567 3.985 0 1 JHAF O=C(NCc1ncccc1Cl)c1csc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1 1857538963 YYVHMSDPPLTAKT-UHFFFAOYSA-N 452.971 3.640 0 1 JHAF CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)NS(=O)(=O)c1ccccc1 1857601852 IRTMWDUCNYHBOD-VURMDHGXSA-N 493.670 3.591 0 1 JHAF CCOc1ccc(-n2cc(C(=O)N3CCC(F)CC3)c3cc(OC)c(OC)cc3c2=O)cc1 1857645538 VPXCUAAVWXOZCN-UHFFFAOYSA-N 454.498 3.981 0 1 JHAF CNCCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)C[C@@H]3C(C)(C)[C@H](OC(=O)CC(C)(C)O)CC[C@]32C)[C@@H]1C 2356470508 CWEOPNAABDJTEA-UOUVDOHNSA-N 491.669 3.826 0 1 JHAF CC(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1 61926402 UROXJDYUTOMEQO-HXUWFJFHSA-N 455.001 3.564 0 3 JHAF O=C(NCc1ccccc1Cl)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(Cl)cc1 95569196 LNOQRAVMEFGCRY-NHCUHLMSSA-N 474.388 3.905 0 3 JHAF CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 763102 LGKRRJVWDOKLDI-QFIPXVFZSA-N 467.566 3.611 0 1 JHAF O=C(c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2)N1CCN(c2ncccn2)CC1 789165 NKAZOORAFLLSFT-VWNXMTODSA-N 491.636 3.734 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4310389 FIKWFTXKLUNKLA-UPVQGACJSA-N 485.968 3.578 0 1 JHAF Cc1cn(CC[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 13491292 JKNDCDNZAVZXBO-VWLOTQADSA-N 456.542 3.605 0 1 JHAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1Cc1ccccc1 13528028 IVDZIDZIKJFVPN-AJTFRIOCSA-N 465.509 3.782 0 1 JHAF Nc1nc(N2CCN(Cc3c(Cl)ccc(Cl)c3Cl)CC2)nc2nc(-c3ccco3)nn12 13581759 GGBYGAYZFPEHRZ-UHFFFAOYSA-N 479.759 3.644 0 1 JHAF COc1c(O)cc(O)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c1C 14439201 PCRNIYQGPMXVTF-UHFFFAOYSA-N 498.440 3.579 0 1 JHAF biogenic COc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3cc(C)cc4c3N(CC4)C2=O)c(OC)c1 27209935 RXRVXQTXAUPJIM-VWLOTQADSA-N 455.514 3.508 0 1 JHAF CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c2ccccc21 29568808 DYNTUEJKWRKFJT-UHFFFAOYSA-N 466.561 3.772 0 1 JHAF Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21 40423177 GAVPKFXPGFHFSY-UHFFFAOYSA-N 451.276 3.747 0 1 JHAF COc1cc2c(cc1OCCN1CCC(N)CC1)N(C(=O)/C=C/c1ccccc1Cl)CC2 45334443 GBZXYTQQHBVIDY-VOTSOKGWSA-N 455.986 3.753 0 1 JHAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 73224377 FSCJXQKDXZLROY-VOQZNFBZSA-N 455.576 3.711 0 1 JHAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@@H](N1CCC1)CC2 88260780 CCAVNVYPXNXAMY-FTJBHMTQSA-N 472.626 3.881 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C 95679291 CCSGNKOJECXZTG-UNVFRBQDSA-N 494.636 3.826 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C 95680833 ODKKPEHESSSRSO-WZOHSFFVSA-N 497.640 3.618 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1cccnc1 95699626 FFYQIJPDCLHYEM-FHAGJXEFSA-N 464.610 3.786 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 95699648 WHRGUWVEVZKSEN-XHNVNVPESA-N 493.604 3.699 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1)O2 95859615 KDZAXIGCEQOLPF-FHAGJXEFSA-N 482.625 3.569 0 1 JHAF O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95875695 QUOXIPRDJDALTM-GTNKKZTPSA-N 459.565 3.882 0 1 JHAF CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(Nc1nc(Cl)nc(Cl)n1)=NC2 96172413 DUUNTIRCBOAONL-DOMZBBRYSA-N 458.353 3.659 0 1 JHAF O=C(NC(=S)Nc1ncccc1OCc1ccccc1)c1cccn1S(=O)(=O)c1ccccc1 96272680 UGVDLZWWHVIFQB-UHFFFAOYSA-N 492.582 3.826 0 1 JHAF C[C@H](Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737761 UHDLRSYRMVRGIY-AWEZNQCLSA-N 457.477 3.783 0 1 JHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H](Oc2ccc(C(F)(F)F)cn2)C1 146436238 STOAHUPMLALESQ-MRXNPFEDSA-N 453.371 3.610 0 1 JHAF CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)ccn1 148224053 WMLMDGFHOJRWRR-KUHUBIRLSA-N 466.517 3.844 0 1 JHAF Cc1noc(C)c1S(=O)(=O)Nc1cnccc1C(=O)Nc1nc(-c2ccccc2)cs1 169304729 XLHAYAHOLZONMZ-UHFFFAOYSA-N 455.521 3.863 0 1 JHAF CN1CCN(CCC(=O)N2CC[C@]3(N(C)C)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 299806715 NFCINAUOLPUYFV-IOAKMDBNSA-N 474.693 3.887 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)c(F)c(F)c3[nH]2)C(C)C)cc1 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490.625 3.945 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c1=O)N(C)[C@H](C)C2 962637357 ZLRCLWALKQWGOH-XMODTWTHSA-N 492.620 3.600 0 1 JHAF C[C@@]1(CSc2nc3n[nH]cc3c(=O)n2-c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731215 QGMIEMPBPKOVAJ-MBSDFSHPSA-N 499.518 3.762 0 1 JHAF CCOC(=O)[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963797512 YVDFZEVGJSSKER-IQMFZBJNSA-N 464.518 3.693 0 1 JHAF O=C(c1nnc(N(Br)[C@H]2CCNC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1 1772621043 NAZMIELRIVTECE-AWEZNQCLSA-N 484.335 3.582 0 1 JHAF COc1ccc(OC2CCN(c3nc4c(nc3NC3CCC3)CN(C(=O)N(C)C)CC4)CC2)c(F)c1 1772627078 GENCHWDTLHDGDV-UHFFFAOYSA-N 498.603 3.676 0 1 JHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1CC(N2CCOCC2)C1 1772652712 MFNSUPZPTBSSQB-UHFFFAOYSA-N 458.440 3.598 0 1 JHAF CCOC(=O)C1=C(CN2CCSCC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 1857647000 HKTJWPRYRKBNKO-SFHVURJKSA-N 481.018 3.893 0 1 JHAF Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC(N)CC4)cc(Cl)cc32)cc(C)c1F 1857754247 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COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299880302 MBANRAHNUGARIU-JEEBJRHZSA-N 473.367 3.969 0 1 JHAF N=C(O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccc(O)cc21 473164955 HFMLYJRABCSQJC-LLSQANQASA-N 485.903 3.791 0 1 JHAF COc1cc(-c2nc3cncnc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996748 YUAAISWROOISDW-UHFFFAOYSA-N 454.284 3.809 0 1 JHAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580319 BYUGWEUFSFRVFI-XAJLNHFYSA-N 459.498 3.788 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583343 SBFQYHOAXNLMGG-IRYIGKPUSA-N 469.490 3.523 0 1 JHAF CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607758 NUSMMNRHOVGYNE-XUZZJYLKSA-N 470.547 3.517 0 1 JHAF CC(=O)N1CCC([C@]2(c3ccc(F)cc3F)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)CC1 962626682 DCKMWVPZOZFJKQ-GMAHTHKFSA-N 498.448 3.964 0 1 JHAF C[Si](C)(c1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1)c1ccccc1CO 962666241 MODNGUOFGYYUPH-FIBWVYCGSA-N 496.683 3.738 0 1 JHAF Cc1ccc([C@@H]2NC(=S)NC3=C2[C@@]2(N[C@H](C(=O)O)Cc4cccc(F)c42)c2ccccc23)cc1 962908174 UDUQSOWSCWKGGS-XAJLNHFYSA-N 471.557 3.920 0 1 JHAF O=C1C[C@]2(C[C@H](c3ccc(F)cc3)N1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188152 LTQYBCCHGVQLOS-QKLQHJQFSA-N 456.823 3.943 0 1 JHAF CCOC(=O)c1cccc([C@@]2(c3ccc(Cl)nc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963513274 ZZINFNDFRAGGEP-CPJSRVTESA-N 466.921 3.817 0 1 JHAF CCOC(=O)[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963797514 YVDFZEVGJSSKER-WNSKOXEYSA-N 464.518 3.693 0 1 JHAF C[C@@H](O)CN=c1nc2c(ncn2Cc2ccccc2)c(Nc2ccc(Br)cc2)[nH]1 1857646983 AIKYDKZDNZVKPV-CQSZACIVSA-N 453.344 3.595 0 1 JHAF O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2noc3ccccc23)CC1 1857768661 NEADMXBONWLZEY-NRFANRHFSA-N 491.617 3.741 0 1 JHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356289030 OMCINJYMILHCBG-LSQMVHIFSA-N 468.550 3.789 0 1 JHAF 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0 1 JHAF CCCC[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC 13779841 RNOAXHNFMVQNMX-SSTJLMRISA-N 471.683 3.759 0 1 JHAF C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3cccc(Cl)c32)C[C@@H](C)N1C 13795997 UMDKHDBSGCSBSG-GASCZTMLSA-N 459.978 3.945 0 1 JHAF CC(=O)NCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 13832059 DVMXTWCHCARTQS-UHFFFAOYSA-N 463.578 3.566 0 1 JHAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N21 15956514 JURMBWDWCVAPOS-SKCUWOTOSA-N 495.535 3.790 0 1 JHAF biogenic CCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1ccc(-c3ccc(OC(F)(F)F)cc3)c(=O)n1C2 25429860 INPAEXGUQGOUIV-ZBFHGGJFSA-N 456.486 3.573 0 1 JHAF biogenic COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C)c(C(=O)C(N)=O)c12 27186151 DJGVPRFMZPMHEI-UHFFFAOYSA-N 456.498 3.725 0 1 JHAF CC(C)[C@H](OC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF 28135179 XOYMMUDYVOUBBI-RXVVDRJESA-N 460.458 3.550 0 1 JHAF CCCN(CCCN1CCc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)c(OC)c1 29313735 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470.533 3.691 0 1 JHAF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 586913348 QPCITUWLAVZBIP-UGKGYDQZSA-N 495.605 3.834 0 1 JHAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 586944556 MNRJYJUXEZAVMT-UHFFFAOYSA-N 456.362 3.978 0 1 JHAF CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586988538 KWRRVDZOYMPCEP-SANMLTNESA-N 460.486 3.989 0 1 JHAF O=c1c(-c2nc3c(O)ncnc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110697 HYBKVPGBXGHEBA-UHFFFAOYSA-N 455.318 3.973 0 1 JHAF O=C1C[C@H](c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CN1Cc1ccc(F)cc1F 587149572 NJIJAOVVVZFEPJ-NSHDSACASA-N 459.396 3.651 0 1 JHAF COc1nccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c12 587173162 RJWRVQORALWSOT-AWEZNQCLSA-N 462.529 3.740 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(C(O)(O)C(F)(F)F)=COc1ccccc12 587545131 GKCXAQVUJTXHCW-KNQAVFIVSA-N 472.371 3.769 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(I)cc12 587732116 KXCZEERZMOAEFP-RBHXEPJQSA-N 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O=C(Cc1ccc(Cl)c(Cl)c1)N1CCO[C@@H]2CN(C3CCCC3)C[C@@H](N3CCCC3)[C@H]21 1857757105 ISTHWBPBSVTWJL-CQOQZXRMSA-N 466.453 3.855 0 1 JHAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356320973 DBEPUZKHXRNJNM-TZASNBTOSA-N 468.623 3.758 0 1 JHAF Cc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@H]3CCCO3)n[nH]2)cc1NS(C)(=O)=O 61926292 OMCSUDAGNNYJLM-QGZVFWFLSA-N 488.541 3.706 0 3 JHAF CSCC[C@@H](c1nnnn1C1CCCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 72104377 RHFOLSAUNCDIDT-NRFANRHFSA-N 455.632 3.953 0 3 JHAF CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)n[nH]c4c3)n2)c1 3816569 VTXJRGSOKKDRGH-UHFFFAOYSA-N 452.540 3.975 0 1 JHAF COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCCCCC(=O)N1 13559802 WYYFINXTLDGUMG-KRWDZBQOSA-N 467.584 3.501 0 1 JHAF C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)[C@H](C)[C@H](OC(=O)/C=C\SC)CC[C@@H]2C[C@@]23OC(=O)[C@@H](C)[C@@]12O3 15157637 DDMWYCBISCBTIJ-RGAPSFLHSA-N 464.580 3.767 0 1 JHAF in-man Nc1nc(CCCNC(=O)c2cc(Br)c(Br)n2Cc2ccccc2)c[nH]1 40877664 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C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC 82214409 ATEGWFYKFGGQCJ-SNGXVQJHSA-N 496.604 3.524 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95700729 FBZSRCRYTKQNEL-HHJKRLRDSA-N 478.568 3.635 0 1 JHAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4C)cc3C(=O)N2C)O1 95888790 OBHPPQXEACEVNF-RZFNWQHOSA-N 480.565 3.546 0 1 JHAF COc1cc(NC(=O)Nc2cccc3c2[C@H]2CC4(CCN2C3=O)OCCO4)nc2ccccc12 140937993 LJSYPHPOBXVOMW-LJQANCHMSA-N 460.490 3.921 0 1 JHAF CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@H]2[C@H](C)CCC[C@@H](C)[C@H]1OC[C@H]2O[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O 145425138 UYNYEKFEWCFAHP-AHJCOHEXSA-N 450.616 3.548 0 1 JHAF CN(c1ccc(Br)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(O)cn2)c1 169311684 PTXZWVXXSYPKKO-UHFFFAOYSA-N 462.325 3.627 0 1 JHAF Cn1ncc(NC(=O)c2nc(-c3cccc(F)c3Cl)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216890473 SHFRPWVFRKTFRX-BZPMIXESSA-N 482.944 3.688 0 1 JHAF COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]1CNCCO1 299825973 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COc1ccc2c(c1OC)[C@@H](c1cc(Cl)ccc1OCC(N)=O)N(C(=O)c1ccccc1N)CC2 963151726 GPNIFIXHAIQHQD-XMMPIXPASA-N 495.963 3.591 0 1 JHAF Nc1nc(Cl)nc2c1ncn2[C@@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl 1857602357 GVZXIDYHNGQYGV-GFCCVEGCSA-N 450.113 3.857 0 1 JHAF COc1n[nH]c2ncc(-c3cn(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)nn3)cc12 1857611760 BXSNWDRZYFXOFK-UHFFFAOYSA-N 499.915 3.808 0 1 JHAF CN(C)CCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc2ccccc2oc1=O 1857648074 OBJRJUKJRPILMZ-NRFANRHFSA-N 473.617 3.676 0 1 JHAF O=C1NCS[C@@H]1Cc1ccc(OCCn2nc(-c3ccccc3)c3ccccc3c2=O)cc1 1911572816 UTMFWEOVZHOTRL-HSZRJFAPSA-N 457.555 3.874 0 1 JHAF C[C@@H]1C[C@@H]2[C@](C)(CC[C@]3(C)[C@@H]4CC[C@@]56C(=O)O[C@@](O)([C@H](O)C[C@@H]5[C@]4(C)CC[C@]23C)[C@@H]6C)[C@@H](O)C1=O 2356605844 TWNKKYKNBCSENE-RMVNXRMRSA-N 488.665 3.844 0 1 JHAF CC(=O)[C@](O)(C(C)C)[C@@H]1OC(=O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C(CC[C@]3(C)[C@H]12)[C@]1(C)CC[C@@H](O)C[C@@H]1CC4 2356740446 JHLZEFPEROQOHV-RDPQXCFWSA-N 484.633 3.886 0 1 JHAF COc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)c(OC)c1 6924558 WPCJITUWCMGERV-UHFFFAOYSA-N 497.504 3.924 0 3 JHAF COC(=O)c1sccc1S(=O)(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 61947371 ZGZXYXCRZXDIOI-UHFFFAOYSA-N 463.377 3.648 0 3 JHAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 790443 SVCUZHQHPUABEB-WNOPAQSVSA-N 481.593 3.551 0 1 JHAF C[C@@]12C(=O)N(c3cccc(C(=O)NCc4ccco4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 2109831 XOFNYJSIXHFCJU-AREMUKBSSA-N 454.486 3.931 0 1 JHAF biogenic COc1ccccc1CNC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2136210 VTXSKFRFGRSNNQ-RBISFHTESA-N 488.588 3.943 0 1 JHAF biogenic COc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccoc2)cc(OC)c1 4075452 BBABRVPQYRPSIP-ILBGXUMGSA-N 463.534 3.814 0 1 JHAF COc1ccc(-c2cc([C@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)cc1 14957079 XSPQZTPEIVTUKK-KRWDZBQOSA-N 474.473 3.538 0 1 JHAF CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@](C)(O)CC[C@H]1OC(=O)/C=C\C=C\C=C\C=C\C(=O)O 15295073 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CFSYKBCKCHTAKR-GOSISDBHSA-N 460.456 3.946 0 1 JHAF CC(=O)N1CCC(C(=O)N(CCCN2CCN(c3ccccn3)CC2)c2ccc(C)c(Cl)c2)CC1 84616893 VSQMEFANTFPKEW-UHFFFAOYSA-N 498.071 3.847 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C 95687619 IMIQGXKVYPGKJV-MPCDZSKCSA-N 493.604 3.682 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(OC)cc1)O2 95712688 ZQLUKHBDIKDPTR-DZVBBBPGSA-N 482.581 3.507 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1ccccn1 95735521 UEIRNIQKIBOUIF-UMEGOILYSA-N 485.650 3.550 0 1 JHAF C/C=C/c1cccc(-c2nc(C(=O)N3CCN(C)CC3)cc3c2[C@H](CCO)N(C(=O)NC(C)C)C3)c1 95864626 CFNPGODJTHCJBL-COIATFDQSA-N 491.636 3.526 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C)CC1 95865104 HECOLXVQIMXPJK-JOCHJYFZSA-N 466.557 3.871 0 1 JHAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCC2(OCC3(CC3)CO2)[C@@H](O)C1 103246464 HIISYCCAPUWWNJ-INIZCTEOSA-N 485.890 3.614 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(C(F)(F)F)cc4)C3)n2)c1 118581173 XKJSUDVVZHDZIZ-UHFFFAOYSA-N 458.444 3.509 0 1 JHAF C[C@@H](N1CCc2nc(-c3ccco3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343652 QXQKLUBNZOJUGW-JLCFBVMHSA-N 457.506 3.607 0 1 JHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H](O)C(F)(F)F 169697187 UEOLBOREQLRPTL-LDBYXDLTSA-N 456.505 3.583 0 1 JHAF NC(=O)c1cc(-c2cnn(CC(F)(F)F)c2)c2ccc(CN3CCO[C@@H](C(F)(F)F)C3)cc2n1 205643627 VPPHPVWUPJYTQV-GOSISDBHSA-N 487.404 3.523 0 1 JHAF CN(C)c1nc2c(c(-c3ccn[nH]3)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 219495383 UXRQFBZSLBHOQD-UHFFFAOYSA-N 450.852 3.803 0 1 JHAF Cc1nnc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)s1 261122805 JUVZHZMVMIRCDO-WKILWMFISA-N 450.568 3.774 0 1 JHAF O=C(Cn1cc(CN(c2ncccn2)c2nc3ccccc3s2)nn1)Nc1ccc(F)cc1F 299862894 KGTAXNHGIFUADY-UHFFFAOYSA-N 478.488 3.933 0 1 JHAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(CCO)cc4[nH]2)cn3C2CC2)C1 587172637 KCSYYENDOSJHBN-QGZVFWFLSA-N 475.568 3.871 0 1 JHAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587455168 KBXHMWWXWAPYTD-PLZPTFKGSA-N 460.438 3.618 0 1 JHAF COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c2cccc(CCCC(N)=O)c2)cc1C 653843467 ABXGKXXVKBGUTP-XMMPIXPASA-N 478.593 3.677 0 1 JHAF COc1ccc(OCC(=O)NC2CC2)c([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962722081 YFGBUDLLNYLMRH-GKVSMKOHSA-N 456.583 3.945 0 1 JHAF CC1=C[C@@]2(C(=O)CO1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963028625 XRNIHQWWUDTAIB-YADARESESA-N 450.878 3.671 0 1 JHAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@]21N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187597 VLHUZZYYDMUNLC-HJPURHCSSA-N 487.865 3.958 0 1 JHAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C(=O)N1CCC(C(N)=O)CC1)c1c[nH]c2ccccc12 963243431 SIQDUWRAFVCWHA-HMILPKGGSA-N 458.606 3.792 0 1 JHAF CO[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C[C@@H]1N 1772610017 HMWSZNDZCOUFQQ-PMACEKPBSA-N 491.445 3.596 0 1 JHAF NC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)CC3)cnc2N)cc1F)c1cccc(Cl)c1 1772633859 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JHAF COc1ccc([C@@H]2Cc3cc(OC(=O)C(C)(C)C)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13450871 QZQXXSLGKXVYEU-UKILVPOCSA-N 496.604 3.813 0 1 JHAF CC(C)C[C@H](N[C@H](CCCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 29406331 DSXKSFIYYZVWMO-DSITVLBTSA-N 493.604 3.760 0 1 JHAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)CN1CCN(c2nccs2)CC1 34987758 KGHRCTVPNFRKBB-INIZCTEOSA-N 457.575 3.830 0 1 JHAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1 38227089 YJQPWHPXXHHNQS-UHFFFAOYSA-N 470.422 3.892 0 1 JHAF Cc1nc2ccc(CN(CC3CC3)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)n1C 72107842 OAFOKIZUJKLSIM-UHFFFAOYSA-N 467.573 3.984 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCc2ccco2)co1 82074250 UUYQCJWWBKHXDK-QFIPXVFZSA-N 459.502 3.875 0 1 JHAF CN(C)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084689 IVZTVKMAFHENGC-SFHVURJKSA-N 459.593 3.540 0 1 JHAF CC(C)OC(=O)N1CCC(Sc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1 88385431 YEZQIIRCXXNHPM-UHFFFAOYSA-N 494.614 3.815 0 1 JHAF 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COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N23)c1 26772064 YHOOWQNZDNFHNU-LXFBAYGMSA-N 495.535 3.790 0 1 JHAF biogenic CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1 28639762 OPEFANHGJWQXDF-UHFFFAOYSA-N 458.518 3.974 0 1 JHAF CCc1ncnc(N(C)[C@@H](C)c2ccc(OC(=O)N(C)CCOCCN(C)C(C)=O)cc2)c1Cl 28887794 ONKZRJUMHAFCJC-KRWDZBQOSA-N 492.020 3.815 0 1 JHAF COc1ccc(Br)c([C@H]2CCO[P@@](=O)(COCCn3cnc4c(N)ncnc43)O2)c1 28974718 OGOZVCVNHIYNDI-FOGNVHKLSA-N 498.274 3.525 0 1 JHAF CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)C[C@H](O)[C@H](N)CC(C)C 40609504 PZZHBZZBAUAQAV-LIONHTAISA-N 461.691 3.663 0 1 JHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NC)CC1(CCCCC1)O2 82180821 MQKHTXOSUBBDBX-RZUBCFFCSA-N 473.614 3.534 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 82210787 IRWYMEGDDIUAPE-AESOKIPTSA-N 488.625 3.861 0 1 JHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@H](NC(C)=O)CC2 88260928 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JHAF Nc1ncnc2[nH]c([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587011375 RJSIGHFQCOFEQS-ZLDXEKMBSA-N 477.950 3.565 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(-c3cncc(I)c3)nc2c1 587184690 MGLHRJQOFFFZRW-UHFFFAOYSA-N 458.053 3.779 0 1 JHAF CN1CCN(c2ccc3nc([C@]4(NC(=O)OC(C)(C)C)[C@@H]5CCCO[C@@H]5C4(C)C)[nH]c3c2)CC1 587240342 TVXGOWKJAOXPII-JJHGTGHCSA-N 469.630 3.870 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)nc2)N1 587713182 MNGUTRLDXHDCSM-BTDLBPIBSA-N 481.309 3.824 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587773374 YLYQOVZISQDVHU-NHLCRCCNSA-N 477.330 3.813 0 1 JHAF C[C@H]1CN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6C=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4C 653779705 NPYCXZNBKIPHPL-XADGQDNFSA-N 461.606 3.802 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962637785 PEODNGKUVFVHPH-ORWHDGNHSA-N 456.461 3.655 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962643980 QTKHZVCZVOHDFF-HLADLETHSA-N 498.579 3.846 0 1 JHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](CCCN2C(=O)c3ccccc3C2=O)N1 962695510 IEUDWCSLBRWAAZ-ZWKOTPCHSA-N 450.388 3.561 0 1 JHAF CCOC(=O)CCC[C@]1(c2ccc(CN3CCOCC3)cc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963019940 FTEHJOANSCNVEA-PZGXJGMVSA-N 491.632 3.549 0 1 JHAF COC(=O)[C@H]1SCC[C@]12c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963928868 PMXMBCKSCWHWON-VGSWGCGISA-N 473.986 3.703 0 1 JHAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cc(F)c(F)cc2Cl)C1 1772616970 RACQELRTCPIVKZ-LLVKDONJSA-N 465.888 3.639 0 1 JHAF CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 4522133 MKBWSKAVMHFVBD-WAIKUNEKSA-N 495.605 3.677 0 3 JHAF CCCC[C@H](O)[C@H](CCC)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 26399157 RBZZOEXGSSEUSS-HAGHYFMRSA-N 457.656 3.513 0 1 JHAF O=C(O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1 27212159 COZGZMCLUAHPHG-QGZVFWFLSA-N 456.370 3.644 0 1 JHAF CNC(=O)[C@H](NC(=O)[C@@H](CCc1ccccc1)C[P@](=O)(O)Cc1ccccc1)C(C)(C)C 28761996 ROFAQOFULLWONA-VXKWHMMOSA-N 458.539 3.983 0 1 JHAF C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1 29125185 IPPNVYBOLRDOBW-IFXJQAMLSA-N 453.892 3.868 0 1 JHAF CO[C@]12C=C[C@@]3(C[C@@]14CCC(C)(C)[C@H]4O)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5 29211222 ZKAKTJKHXAIHBA-VAOYESAUSA-N 463.618 3.944 0 1 JHAF O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)c(O)nc23)c1)c1cccc(OC(F)(F)F)c1 58541519 QQUKRLVLWVHJGJ-UHFFFAOYSA-N 458.352 3.967 0 1 JHAF O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3ccccc3c2)=C1Cc1ccc2ccccc2c1 72106719 DWNUKVKPJRKVCR-UWPQIUOOSA-N 470.521 3.948 0 1 JHAF COc1ccc(C(=O)O[C@H]2CC(C)=C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1 72126235 WAKHBUXWLXNILQ-CNEJJOPNSA-N 488.577 3.847 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1cccc(OC)c1OC 82197709 MSQRGHLMRMKEIR-PUOBMTDHSA-N 480.605 3.905 0 1 JHAF CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1 84671546 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118527088 PTYAEILMYXUVLN-AWEZNQCLSA-N 487.931 3.691 0 1 JHAF CN[C@H]1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2[C@H]1Cc1cc(F)cc(F)c1 142018093 QBVQYBBXPXKGMD-RPBOFIJWSA-N 489.588 3.521 0 1 JHAF C[C@H](O)C#Cc1c(N)ncnc1N[C@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1 219124624 ALDKJNPCLKNZMS-QWHCGFSZSA-N 496.905 3.595 0 1 JHAF 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 238752721 XNXXZRQPTAQILV-NMGQCVLXSA-N 477.605 3.681 0 1 JHAF COc1cccc(OC)c1CCC(=O)O[C@@H]1[C@H](O)[C@H]2C[C@H](C)C[C@@]34[C@H]2CCCN3CCC[C@@H]14 238775838 PCJKAEVVAJPRDT-OIACPBLLSA-N 457.611 3.830 0 1 JHAF O=c1oc2ccccc2n1CCCCCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1 473083437 NWVFZRDTVIKKRV-UHFFFAOYSA-N 478.593 3.771 0 1 JHAF Cc1nnc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)o1 473120514 DTOUXAJRWSSJFK-QFQXNSOFSA-N 495.522 3.696 0 1 JHAF CCN1CCC2(CC1)C[C@H](N1CCC3(CC1)C(=O)NCN3c1ccccc1)c1ccccc1O2 473120527 DZXCDGVYIWNNAO-DEOSSOPVSA-N 460.622 3.793 0 1 JHAF Cc1nc(-c2ccccc2)sc1Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587011307 JIDHPHNEJXGXHF-UHFFFAOYSA-N 454.577 3.607 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cccc(-c5cnc(N)nc5)c4)[nH]c3c2)cc1 587254580 ODUNATUPOWYBRJ-UHFFFAOYSA-N 472.530 4.079 0 1 JHAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCCN1CCOCC1 587584722 ARKDNRSLFWJPKL-SHQCIBLASA-N 477.513 3.815 0 1 JHAF CCNC(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587754087 IYGDYEISMIIBTR-QKVFXAPYSA-N 451.336 3.735 0 1 JHAF COc1ccc([C@]2(CCc3cccc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963209087 VQXARDHMSBQYIE-VMODYCNZSA-N 490.991 3.706 0 1 JHAF C[C@H](NC(=O)c1nnn(CCOc2ccc(F)cc2)c1C(F)(F)F)c1ccc(C(=O)O)cc1 1857615941 LHBPADIQOUHYME-LBPRGKRZSA-N 466.391 3.704 0 1 JHAF CCCC[C@H](OCCOCCOCCOCCO)[C@@H](O)CC=CCCCCCCCC(=O)OC 2356420631 IRAMXDFYUMBDLR-DQEYMECFSA-N 490.678 3.815 0 1 JHAF CC(C)[C@H](O)CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356430150 HRUJIYHHMYANHN-JTIHPVIOSA-N 450.660 3.704 0 1 JHAF CC(=O)Oc1c2c(c(OC(C)=O)c(C(C)C)c1OC(C)=O)C(=O)C[C@H]1[C@@]3(CCC[C@@]1(C)C(=O)O3)C2 2356534233 YWPXLGCEDJELJZ-IAIFEWERSA-N 486.517 3.817 0 1 JHAF C=CC1=CC[C@@H]2[C@H]([C@H](OC(C)=O)C[C@H]3[C@@]2(C)CC[C@@H](OC(C)=O)[C@@]3(C)COC(C)=O)[C@]1(C)O 2356574238 SGFRXWGRPVRKAX-NVDFXVSDSA-N 462.583 3.739 0 1 JHAF COc1c(O)ccc(CCC(=O)C[C@H](O)C[C@@H](CO)CCCO)c1-c1ccc2ccc(O)cc2c1 2356688998 USRIGGICDCGNIO-AVRWGWEMSA-N 482.573 3.950 0 1 JHAF CC(C)[C@H](O)[C@@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356715066 PBANUTGLRFPOSU-SEAQXXPPSA-N 450.660 3.560 0 1 JHAF CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1 3959232 LBWNQMXPCLRBGK-UHFFFAOYSA-N 457.552 3.522 0 3 JHAF CC(C)(C)n1nnnc1[C@@H](CCc1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72135901 BVSUBGQVBISKNS-HSZRJFAPSA-N 473.625 3.531 0 3 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](C)CO)cc1 790445 OBIPOBKLHBJLGQ-OMRRSGFHSA-N 456.627 3.887 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC 4207144 FHSAMTLIGWVLRK-MXKPZRPRSA-N 488.968 3.877 0 1 JHAF COc1ccccc1N1CCN(CCCNc2ccncc2C(=O)N(C(C)C)C(C)C)CC1 13764491 BELTUXGFDTXHSK-UHFFFAOYSA-N 453.631 3.973 0 1 JHAF O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCC2CCNCC2)CC1 13836722 VBFVCLOZCOZFGL-UHFFFAOYSA-N 450.671 3.580 0 1 JHAF N=C(/C=C/c1ccc(-c2cn3cc(/C=C/C(=N)N4CCOCC4)ccc3n2)cc1)N1CCOCC1 27434439 IMZJVKIUFRTFGS-LIHDGBMWSA-N 470.577 3.647 0 1 JHAF CC(C)(C(=O)NCCN)c1cn2c(n1)[C@@H](Cc1c[nH]c3ccccc13)N=C(Cc1ccccc1)C2 27858366 ZDOSUXHHEKOIDO-XMMPIXPASA-N 468.605 3.698 0 1 JHAF Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 27888179 LTPWKMKZBSODOB-UHFFFAOYSA-N 471.501 3.766 0 1 JHAF COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1 28524643 DZKYLEMMURXALW-UHFFFAOYSA-N 477.531 3.820 0 1 JHAF Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(CCF)c4Cl)cc[nH]c3=O)nc12 29040921 BMDWGBKTVZKYCM-UHFFFAOYSA-N 499.978 3.537 0 1 JHAF CC1=NN(c2ccc(S(=O)(=O)O)cc2)[C@@]2(C1)SCC(=O)N2c1nc2ccccc2s1 31904701 XYCSFNVRMIKZEM-IBGZPJMESA-N 460.562 3.563 0 1 JHAF COc1cc(CCCOC(=O)[C@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC 34001159 WUVVOAPMLQTLBJ-OAQYLSRUSA-N 491.606 3.573 0 1 JHAF O=C(/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OC[C@@H]1CCCO1 38211842 GCDKVKYHMMJHOL-WTYVLRPYSA-N 498.539 3.562 0 1 JHAF O=C(NCc1ccccc1)[C@@H](CCO)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 66102090 JSFVXAIZWSPLTO-AREMUKBSSA-N 479.571 3.739 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5ccc(O)cc5O4)ccc3O[C@H]2CO)ccc1O 71317142 RIVWCRMDCIGKGL-OPXMRZJTSA-N 450.443 3.686 0 1 JHAF COC(=O)c1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2CCNC(C)=O)cc1 82189067 KZDRTFSIYGZNCT-UHFFFAOYSA-N 450.543 3.551 0 1 JHAF O=C(NCCO)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82192545 DPUOFHCOFZWRCY-LOSJGSFVSA-N 450.579 3.643 0 1 JHAF O=C(Cc1cccs1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196079 GRCANUOIOUFWIP-UHFFFAOYSA-N 450.486 3.743 0 1 JHAF CCCN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12 84706707 SSOKTSVCXCLLOM-QFIPXVFZSA-N 494.306 3.633 0 1 JHAF CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@H](O)CC4)[C@@]2(CCN3CC2CC2)C1 95562121 VDNRQMJJQGAIOG-UDHOMVASSA-N 466.622 3.751 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95690130 BCUUTPUMPAWJAT-QQMNAOGKSA-N 472.561 3.906 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(C(=O)Nc2ccccc2F)CC1 95864830 FFFJFNZNKDQNHE-HXUWFJFHSA-N 452.530 3.528 0 1 JHAF NC(=O)n1cc(NC(=O)N2CC3CC2(C(=O)NCc2cccc(Cl)c2F)C3)c2ccccc21 143870777 LYRWEFXLQLPDEZ-UHFFFAOYSA-N 469.904 3.673 0 1 JHAF CO[C@@H]1C=C[C@@H]2C=CN(S(=O)(=O)c3ccc(Cl)cc3OCC3CCN(C)CC3)[C@H]2C1 147360434 UCDQHDDXWKWSOW-RLLQIKCJSA-N 453.004 3.538 0 1 JHAF in-vivo CCN(CC(F)(F)F)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261086485 CRCFXZWNBFNQDS-HNAYVOBHSA-N 451.493 3.720 0 1 JHAF C=CC(=O)Nc1ccc(CN=c2[nH]c(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)cc1 473087987 HCBBGPUNMIUVCZ-UHFFFAOYSA-N 464.957 3.869 0 1 JHAF CC[C@H](C)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cccc(Cl)c1 504783882 VUEKREKCJIPFPM-DVSDUFGPSA-N 456.974 3.684 0 1 JHAF biogenic COC(=O)c1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2c1 586944307 JVBTVPVHAJLHCU-UHFFFAOYSA-N 463.515 3.698 0 1 JHAF CCc1cc(O)nc(SCc2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)n1 586967091 UOJZWSHRNAUGNI-UHFFFAOYSA-N 471.564 3.723 0 1 JHAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(Br)c(O)c2[nH]1 587185186 YYCQVOJSDOEIHG-NSHDSACASA-N 458.097 3.878 0 1 JHAF C[C@]1(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587370143 UNGFNBRQWCSSET-UKILVPOCSA-N 499.516 3.559 0 1 JHAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCCN1CCN(C)CC1 587515550 USYKGTOCIGQVLT-RUZDIDTESA-N 450.579 3.907 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CO)c1ccc(I)cc1 587571923 SGZWXLIHXONDQC-RXVVDRJESA-N 474.250 3.846 0 1 JHAF O=C(c1cc(I)c[nH]1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655363 DNLQVAWQIVVGLM-UHFFFAOYSA-N 477.208 3.963 0 1 JHAF CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@]1(C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587793973 FSIZEEYCEFBIBM-XDDWGKGVSA-N 496.373 3.573 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587832465 BVCMXXZJKLYIAT-VERVWZFWSA-N 478.314 3.617 0 1 JHAF CCOC(=O)C[C@]1(c2ccco2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963137245 GXHIDESMSUMXKE-SANMLTNESA-N 464.518 3.774 0 1 JHAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccc(OC(C)(F)F)cn3)cs2)CO1 1772571704 VDCUDRLINVFMIC-ADWYPQAOSA-N 469.539 3.673 0 1 JHAF COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(=NC4CCN(C)CC4)[nH]c23)cc1OC 1911574786 ZVVQDNWRXSSQDL-UHFFFAOYSA-N 458.566 3.591 0 1 JHAF CC1=CC[C@H](C(C)C)[C@@H]2C=C(CO)[C@@]3(O)C=C[C@@](C)(O3)[C@H](OC(=O)C=Cc3cn(C)cn3)C[C@H]12 2356501776 MMOHACKIWUXFNF-OKJAYFKASA-N 468.594 3.556 0 1 JHAF COc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2C[C@@H]2COc3ccccc3O2)cc1 3039884 GQRZZZOOJQRQBK-BWKNWUBXSA-N 450.535 3.580 0 3 JHAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763198 NWAXRJNYIYHVJW-UNMCSNQZSA-N 487.666 3.671 0 1 JHAF COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N(C)C)cc1OC 770184 JKNAJHNLJMIZAW-FPOVZHCZSA-N 476.371 3.712 0 1 JHAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4296596 OGUUQGUVSMOTRF-ISKFKSNPSA-N 485.968 3.578 0 1 JHAF O=C(c1cc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)ccc1Cl)N1CCN(c2ccccc2F)CC1 8682958 RLPYAKLRZJYNJW-IAAUVJCUSA-N 481.955 3.977 0 1 JHAF CCN(CC)CC[S@](=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964758 IKZNWNKZLIJMJT-JGCGQSQUSA-N 496.626 3.653 0 1 JHAF Oc1cc(O)c(Oc2cc(O)cc(O)c2Oc2cc(O)c(-c3c(O)cc(O)cc3O)c(O)c2)c(O)c1 15218813 LWTNYFVJYLWADS-UHFFFAOYSA-N 498.396 3.994 0 1 JHAF biogenic COC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1)c1ccccc1 26968330 USTWCHZXMSCEQA-FQEVSTJZSA-N 474.542 3.609 0 1 JHAF CN(C)CCOc1cc(F)c(-c2c(Cl)nc(N(C)C#N)nc2NCC(F)(F)F)c(F)c1 28703525 UGCOTKFGCFLGSC-UHFFFAOYSA-N 464.826 3.907 0 1 JHAF COc1ccc([C@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)cc1OC 34357962 YJVLQETVQCMDEB-VWLOTQADSA-N 477.540 3.677 0 1 JHAF C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC[C@@H](c2cccc(F)c2F)C1 49125017 FYPOBEMFXYEHOZ-LSDHHAIUSA-N 482.487 3.852 0 1 JHAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cccc(Cl)c1)C3 82196252 XWQZXQKHVFAONK-UHFFFAOYSA-N 482.890 3.718 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1ccncc1 95712610 CJWYUBOBXDQLNK-IPVFLDMMSA-N 499.677 3.940 0 1 JHAF COc1ccccc1-c1ccc([C@@H]2[C@H]3CN(C(=O)c4ccncc4)CCCCN3[C@H]2CO)cc1 95874059 LEBINTGGTPGGEO-CMTIAEDTSA-N 457.574 3.822 0 1 JHAF CC(=O)Nc1ncc(CC(=O)N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)s1 96269548 AFTGNLNWBPWQIX-UHFFFAOYSA-N 472.574 3.603 0 1 JHAF CCn1cc(C(=O)Nc2ccc(C(C)=O)cc2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 96905724 WNPPAUSSVQTZDZ-AWEZNQCLSA-N 468.504 3.553 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)CC5CC5)C[C@@H]34)cc2)c1 100089627 LCHXSEFPLSSBBR-UNCTUWKVSA-N 475.633 3.607 0 1 JHAF COc1cccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3c4ccccc4nc-3c2O)c1 100705600 CCOSSVSTDCJDSE-KRWDZBQOSA-N 464.547 3.627 0 1 JHAF COC(=O)c1sc(-c2ccco2)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C 103298519 PCSRYHSIFAXJFO-SNVBAGLBSA-N 466.924 3.984 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(F)cc2Cl)CC1 104199944 NWVLTEUUVDCQIX-FYYLOGMGSA-N 493.410 3.978 0 1 JHAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(C(=O)O)cn4)ccn23)c1 139680874 DMCSANFIWMXTHN-UHFFFAOYSA-N 456.384 3.840 0 1 JHAF CC(=O)Nc1ccc(N(C(=O)Cn2ccnc2C)[C@@H](C(=O)NC(C)(C)C)c2ccsc2)cc1 140322029 MBLONVGDEWAIGY-JOCHJYFZSA-N 467.595 3.901 0 1 JHAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1 169290336 TVEHCRLWSLJRHO-DKLXNKCPSA-N 480.634 3.705 0 1 JHAF O=C(NC1=C[C@@H]2NN=C[C@H]2C=C1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 169350053 QIHJHQBGHSSVAP-NMTPKXJVSA-N 465.617 3.966 0 1 JHAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169695619 OUPOYMKHCZTLMC-YADHBBJMSA-N 477.517 3.569 0 1 JHAF COCCOc1cc(F)ccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695966 VOIPWCSYFDMQRG-FCHUYYIVSA-N 495.507 3.708 0 1 JHAF C=[S@@](=O)(NCC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1 169729133 ACZYOIGOUSQCEZ-GHBHJYLLSA-N 470.565 3.733 0 1 JHAF CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN)C1=O)C(C)C 206896694 YNDUUKABKHQMSJ-DQMJNTIXSA-N 473.061 3.813 0 1 JHAF COc1cc([C@@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c(O)c3[C@@H]2CO)ccc1O 211040984 UFLZNHIKURDSFS-SXBQZSJRSA-N 464.426 3.501 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)c1 225848632 KPMMXLGUHRNCOE-RTBURBONSA-N 450.486 3.708 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)Cc2ccccc2OC)C1 299881799 ORFPGWVZBCKKFM-NHTMILBNSA-N 450.579 3.828 0 1 JHAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3nc(Br)ccc3[nH]2)cc1 586943684 DVZOIXHAZDMFLS-UHFFFAOYSA-N 463.382 3.970 0 1 JHAF CC[C@H](C)n1ncc(I)c1-c1nc2c(OC)c(C(=O)OC)ccc2[nH]1 587179875 APJKYDMLQDVGLX-VIFPVBQESA-N 454.268 3.797 0 1 JHAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)cc(C(=O)O)c3[nH]2)CCC(O)CC1 587234119 GLDRMDSZPPAZIJ-UHFFFAOYSA-N 454.321 3.679 0 1 JHAF O=C1c2ccc(O)cc2O[C@@]2(C=C(CN3CCCCCC3)OCC2=O)[C@@H]1c1ccc(F)cc1 587337926 BUDVYIWNESXTOR-AOYPEHQESA-N 451.494 3.988 0 1 JHAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C2=O 587413927 UCGKMTAFUJPPKB-UIOOFZCWSA-N 477.469 3.726 0 1 JHAF COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587590064 XAMAKLNCPDLSEX-IRYIGKPUSA-N 469.490 3.665 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587773372 YLYQOVZISQDVHU-MCVWCKRISA-N 477.330 3.813 0 1 JHAF CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)[C@]2(c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)[C@](C)(O)C12CC2 962639168 PUZCDSKXDSFTGA-MAFDRWRVSA-N 498.667 3.790 0 1 JHAF CCOC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OCC)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962645967 TZEYEHUTUYKBAX-QUIZSENMSA-N 462.590 3.781 0 1 JHAF CCOC(=O)CCCC[C@@]1(c2ccc(OC)c(OC)c2OC)N[C@H](C(=O)O)Cc2cc(F)ccc21 962897861 DDJWFOSLWYFUEI-RXFWQSSRSA-N 489.540 3.818 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cc2cccc3c2n(c1=O)CCC3 963132344 AHINLDKVKSKMIA-HKUYNNGSSA-N 467.547 3.740 0 1 JHAF COc1ccc2cc3[n+](cc2c1OC(=O)CCCCCO[N+](=O)[O-])CCc1cc2c(cc1-3)OCO2 1772604949 OTMVNWQABLIRKK-UHFFFAOYSA-N 481.481 3.762 0 1 JHAF CC(C)(C)Nc1c(-c2ccc(N3CCOCC3)cc2)nc2c3ncn(CCN4CCCC4)c3ncn12 1857555006 INAOVQDMUAHRRM-UHFFFAOYSA-N 488.640 3.889 0 1 JHAF CN(C)Cc1ccn2c(-c3ccnc(NCC4CC4)n3)c(-c3cccc(S(C)(=O)=O)c3)nc2c1 1857629206 SQEXNDLFVGXCKE-UHFFFAOYSA-N 476.606 3.745 0 1 JHAF C[C@]12C[C@H](OC(=O)C=Cc3ccccc3)[C@]3(C)[C@H](CCC[C@]3(O)CO)[C@]1(C)CC[C@@]1(COC(=O)C1)O2 2356328775 HAXXAUGQIKCLFE-PTMNFMGBSA-N 498.616 3.806 0 1 JHAF COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N(C)C)cc32)cc1 758290 DTEIUCZCRXEARM-VWLOTQADSA-N 493.604 3.650 0 1 JHAF NCc1ccccc1NC(=O)CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O 13588652 UXHIDRCQIZSUSM-VWLOTQADSA-N 470.573 3.562 0 1 JHAF CC(C)(O)[C@@H]1SCN(CCCCN2CCN(c3csc4cc(F)ccc34)CC2)C1=O 13759435 QYJJLSBKUVWTLC-HXUWFJFHSA-N 451.633 3.615 0 1 JHAF 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 17000718 VTHDACIJKLUNPX-CUUBYEJFSA-N 498.620 3.832 0 1 JHAF Cc1cc2c(cc1CC(=O)c1ccsc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 26978973 SWOBCLGSVXXLQF-UHFFFAOYSA-N 454.913 3.961 0 1 JHAF CC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)CCc1ccccc1 28824491 JUBRJPWICBZPRC-UHFFFAOYSA-N 457.578 3.976 0 1 JHAF O[C@](CN1CCN(Cc2ccc(Cl)cc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F 40763980 ZAPQKYRUGAVQPQ-JOCHJYFZSA-N 482.362 3.569 0 1 JHAF COc1ccc(C[C@@H](C)NCCOc2ccccc2OCc2ccccc2)cc1S(N)(=O)=O 66258858 ZGUOYAOEHJPFST-LJQANCHMSA-N 470.591 3.521 0 1 JHAF COc1cc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82125462 JBAUUERUCNMXFP-NRFANRHFSA-N 491.592 3.767 0 1 JHAF CCOC(=O)N1CCN(c2nc(NCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82128531 HLGKZPWGCLYFDM-UHFFFAOYSA-N 465.554 3.580 0 1 JHAF CCOC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@]1(O)C(F)(F)F 95562904 KCJRXZBNGQJQOM-WJPUGNRLSA-N 468.355 3.592 0 1 JHAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N4CCCCC4)O[C@@H](CO)[C@H]2O3)cc1 95899829 AUBKFHKIQKXYKR-YXOQKGKWSA-N 495.576 3.736 0 1 JHAF CN(C)C(=O)n1ccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c2c1=O 103186190 QVZJJYXHIFNUDV-UHFFFAOYSA-N 480.532 3.501 0 1 JHAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)CCC(=O)O)c1 117294312 XBFBILBCNDSPIR-BKFWDETESA-N 469.626 3.770 0 1 JHAF Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cncnc2)c(C)c1 137413936 RDKUWKQHYBBWNX-SFHVURJKSA-N 450.568 3.520 0 1 JHAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(-c3ccccc3Cl)c2C)cc1 142231007 IWTPKMNIEYSWJW-DFLSAPQXSA-N 499.003 3.820 0 1 JHAF O=C(c1nnc(N(CC(F)(F)F)[C@H]2CCNC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1 147109858 NSCFODDTHRJGOC-HNNXBMFYSA-N 487.463 3.835 0 1 JHAF 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PLNAILNEZPZPTI-NFQMXDRXSA-N 457.482 3.888 0 1 JHAF CCOc1ccc(-c2nn(C(=O)CN3C(=O)COc4ccccc43)c(=O)c3ccccc23)cc1OCC 587671118 XSOQWCZYQFOYJY-UHFFFAOYSA-N 499.523 3.927 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(I)cc12 587729349 CARSPBXPAVQTGV-WNWIJWBNSA-N 487.110 3.923 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(I)ncn2C)N1 587732769 MQTNNKOURZSAJU-JVXZTZIISA-N 450.093 3.550 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)N1 587746505 ZYKVAAMJHQJXAE-XZRIDHLOSA-N 477.374 3.886 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587756710 LRQQXFHHHNRNIH-JCQPUDPBSA-N 473.342 3.990 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587773373 YLYQOVZISQDVHU-NCNFXNTHSA-N 477.330 3.813 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587788342 YKLFWDKYVVGEFS-UHFFFAOYSA-N 491.456 3.868 0 1 JHAF CC1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)c1cccc(Cn2ccnc2)c1)CCO3 618016869 PPOKOSPQSLABKW-ZQIDGUAPSA-N 489.572 3.797 0 1 JHAF COCOCC[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962634733 UTBYKLVPZMNMJC-MTJJIEKYSA-N 470.582 3.649 0 1 JHAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2[nH]c3ncc(I)c-3cc2Cl)N1 962903365 AIBQGAPNWAGXQZ-KBPBESRZSA-N 471.657 3.600 0 1 JHAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2c(O)cccc2[C@@]12c1c(N)ccc3c1CCN2C3 962963984 XRQBJXCYLJYXRU-NMJGOYCLSA-N 454.526 3.888 0 1 JHAF CCOC(=O)c1ccccc1[C@]1(c2cccc(OC)c2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963547963 CUCGLTKHMRPWCS-HOFKKMOUSA-N 461.514 3.777 0 1 JHAF Cc1cc(F)c2ncc([C@H]3N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)cc2c1 963666085 JGBFEHAZVMFFIS-KKUQBAQOSA-N 499.542 3.804 0 1 JHAF COc1ccc2c(n1)CCN(C(C)=O)[C@@H]2C(=O)Nc1ccc2c(c1)CCN2Cc1ccccc1OC 1857533942 LHAWTHGNVBVCQS-MHZLTWQESA-N 486.572 3.746 0 1 JHAF O=C(N[C@H](CO)Cc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Br)c1ccc(O)cc1 1857745136 DWNNDLYZTBJRFI-LPNGOHTBSA-N 495.373 3.606 0 1 JHAF COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)c3c2cnn3C)cc1OC 1857756207 UJNOFOQNIIONRX-KRWDZBQOSA-N 454.914 3.612 0 1 JHAF CO[C@@H]1[C@H](C)O[C@H](C(C)(C)C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@@]2(C)O)[C@@H]1C 2356814247 BYYZZGFUZGRDSB-VYPFENTNSA-N 468.631 3.724 0 1 JHAF CC1(C)C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 2356837587 LKYMXJLKKYATSO-JQOLTRQRSA-N 480.646 3.843 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)[C@@H](C)CC)cc1 4044509 VBJAOFDWDXJIAS-CFZKCAPKSA-N 453.583 3.766 0 1 JHAF Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=N)N)c3)cc2)C(=O)O)c(C)c1 13488342 JFDLROYLPHDXTE-QFIPXVFZSA-N 480.590 3.558 0 1 JHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc(Cl)c(F)c3)=NO2)cc1 13489910 OFHJOYLXXHMJOL-FQEVSTJZSA-N 473.913 3.925 0 1 JHAF COC(=CC(=O)N1C(=O)C=C[C@H]1Cc1ccc(O)cc1)CCNC(=O)CCCCC(C)(C)C 14887083 ATTMLQCPKPSEGH-FQEVSTJZSA-N 456.583 3.871 0 1 JHAF biogenic CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)C2CC2)CC1 36143471 MDBHGWAHCGEEGE-UHFFFAOYSA-N 461.411 3.524 0 1 JHAF O=C(c1cccc(Cl)c1Cl)N1CCN(c2cc(N3CCOCC3)ccc2Cl)C(=O)C1 59298062 LQVVLLZNCQMYKF-UHFFFAOYSA-N 468.768 3.972 0 1 JHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)O)cs2)c1 82084493 CIJIOUBRILKKNV-IBGZPJMESA-N 458.561 3.944 0 1 JHAF CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 82180640 KJIBVUAGBKMWTN-UNMCSNQZSA-N 473.614 3.800 0 1 JHAF O=C(NCc1ccc(Br)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1ccccn1 95557115 BKVFCMNILFLKCW-NRFANRHFSA-N 450.336 3.900 0 1 JHAF Cc1cc(S(=O)(=O)Nc2cc(N3C[C@H](C)N[C@H](C)C3)ccc2F)ccc1Br 95598623 IRSQPFAZQUSHKP-OKILXGFUSA-N 456.381 3.884 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95734689 BJNIKYIOOVPCTN-PMAPCBKXSA-N 464.603 3.603 0 1 JHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6CC[C@H](F)C6)ccc5[nH]4)c3N)ccc2[nH]1 150136478 BMQKRSZIBFNLAW-INIZCTEOSA-N 471.496 3.536 0 1 JHAF C/C(=C\CC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 199604053 VQRQFZPNZYUSRN-LGMXOYFQSA-N 495.682 3.526 0 1 JHAF C[C@H]1CN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nc2)C[C@H](C)N1 201255821 OVWJMRXZFGJZTD-HOTGVXAUSA-N 458.570 3.713 0 1 JHAF CN(C)S(=O)(=O)c1ccc(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)cc1 212175421 NMAJECKXVTYUHO-UHFFFAOYSA-N 456.543 3.962 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Nc3cc(C)nc(C(F)(F)F)n3)[C@@H]2C)c1 220737029 WASPQWISLBSICO-DOTOQJQBSA-N 459.476 3.798 0 1 JHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(C)ccc3OC)cc2[nH]1 221786524 KDZPBHOSQSVRHQ-RUZDIDTESA-N 458.474 3.912 0 1 JHAF Cc1cc2occc2c(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)n1 261102664 GRSPAVQNQLAIED-AQYVVDRMSA-N 454.615 3.750 0 1 JHAF N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4CCS(=O)(=O)CC4)n3)c(Cl)cn2)CC1 261178830 VNODXGCBBLSRKA-QAQDUYKDSA-N 464.035 3.716 0 1 JHAF COc1ccc2cc([C@H](C)c3nc4s/c(=C\c5ccccc5OC(C)=O)c(=O)n4n3)ccc2c1 299865430 NTQBTQPPJBRHPF-DZIKBWIISA-N 471.538 3.938 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c1 299880387 MEYCRBYEBNRLRV-VWPQPMDRSA-N 455.942 3.615 0 1 JHAF CCCc1c(O)ccc2c1O[C@](C)(CN1C(=O)c3ccccc3N/C1=C/N1CCOCC1)CC2=O 587473901 CTYAFTVZCRMKSO-QFDNUGPTSA-N 477.561 3.768 0 1 JHAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553498 FNXGFBDJXDRFEC-RXVVDRJESA-N 479.432 3.708 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cccc(I)c12 587732005 KBHCNRVYTHONPS-WNWIJWBNSA-N 487.110 3.923 0 1 JHAF CCOC(=O)[C@]1(c2ccc3c(c2)OCCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587835244 OMYSUYOLGPCJMG-XUSGNXJCSA-N 450.304 3.700 0 1 JHAF O=C1COc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2N1CCCN1CCOCC1 653725028 OTFQIRDSLHXCMT-UHFFFAOYSA-N 471.920 3.614 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H]([C@@]2(C(F)(F)F)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(=O)C1 962731980 VKSNGGNWTYONQB-MDOVXXIYSA-N 494.432 3.916 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](c2cc(C(F)(F)F)n[nH]2)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963067960 PHPGOGLHLPSULY-TWOQFEAHSA-N 494.470 3.997 0 1 JHAF COc1cc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)ccc1OCC(N)=O 963833863 YIDYSNNBNYPGTE-AREMUKBSSA-N 457.530 3.855 0 1 JHAF C[C@H](C(=O)N[C@@H]1C[C@@H]1C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772570311 BKLDPPGZLFZGFY-ILRDRHFLSA-N 478.515 3.936 0 1 JHAF CC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4F)cc(C(N)=O)nc3c2)nn1)C(F)(F)F 1772629243 RSEAYWTVWYTTML-QFIPXVFZSA-N 473.430 3.940 0 1 JHAF CCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1 1772633654 LICNBVSSOUPXNB-UHFFFAOYSA-N 475.597 3.698 0 1 JHAF COc1ccc(Cn2cc(CNC(=O)c3csc4nc(-c5ccccc5)cn34)nn2)cc1OC 1772643155 CRYRRSDNDIZVLH-UHFFFAOYSA-N 474.546 3.650 0 1 JHAF CN[C@@H](C)C(=O)Nc1cc(-c2ncnc3oc(C)c(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772655545 LKSRMPSRUMPNMH-LBPRGKRZSA-N 479.928 3.749 0 1 JHAF COc1ccc(NC(=O)c2ccc(-c3cnc(N4CCCN(C)CC4)nc3)cc2O)cc1Cl 1857548680 CZTDJBBHMKKJAS-UHFFFAOYSA-N 467.957 3.905 0 1 JHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(CCN5CCCC5)CC4)cc3n2)cc1Cl 1857596831 YZGLSFNCECJFFW-UHFFFAOYSA-N 470.017 3.890 0 1 JHAF COc1ccc(F)cc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1 1857644718 OWQKUKUKXLQRLY-UHFFFAOYSA-N 472.527 3.996 0 1 JHAF CC(C)COc1ncc(-c2cc(F)c(-c3nc(S(=O)(=O)NC4CC4)n[nH]3)cc2F)cc1Cl 1857752473 HKTBYIOKLBPJIO-UHFFFAOYSA-N 483.928 3.941 0 1 JHAF CCOC(=O)C1=C2C=C[C@@H]3CC(=O)CCC3=C2c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1 2356748019 OORFPILQOBILTB-ZUOKHONESA-N 452.503 3.672 0 1 JHAF COC(=O)CCC(=O)OCC=C(C)CCC1=C(C)[C@H](O)C[C@H]2[C@]1(C)C[C@H](O)C[C@@]2(C)COC(C)=O 2356770393 OIQLMPQXNLUPFH-XGEKBSBFSA-N 494.625 3.637 0 1 JHAF Cn1cnc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)no2)c1 61929766 GXKVIBHVZNICDD-QGZVFWFLSA-N 498.392 3.561 0 3 JHAF COc1ccc(C(=O)C[C@@H]2O[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1OC 95600878 CLZQYWKSSPVDIX-LEEZEASISA-N 459.564 3.943 0 3 JHAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4055916 VLWOFJIZLCDFJX-ARUPGFDUSA-N 490.984 3.981 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCCN1CCCC1 4152256 WCWFMRGSYKOJMP-ZCYQVOJMSA-N 451.567 3.788 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153995 RQWKTYWENAXINB-JFJYTDJESA-N 473.932 3.707 0 1 JHAF COc1c(O)cc(C(=N)N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)c(F)c(C)c1F 13474052 ONOANIQOXJFWMK-UHFFFAOYSA-N 472.448 3.953 0 1 JHAF CCCCC1=NC2(CCN(CC(=O)O)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1 13833581 JTMFSHYNCXRJGZ-UHFFFAOYSA-N 477.561 3.902 0 1 JHAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Br)cc3)N2C(=O)CN1C1CC1 15953774 MBKIHRKTMYIFIY-KNQAVFIVSA-N 450.336 3.778 0 1 JHAF biogenic CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)NCc1cccc(Br)c1 28702177 SRJGWOTZYINPQH-LJQANCHMSA-N 487.354 3.878 0 1 JHAF Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C 40404338 BVLMUIWKBRMVPU-SANMLTNESA-N 499.615 3.767 0 1 JHAF O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1 45393467 KCDHTUJNBLJXDX-UHFFFAOYSA-N 481.600 3.893 0 1 JHAF CC(C)(C)OC(=O)N[C@H]1CCN(CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)C1 58533097 KRHQOBKALSRNJX-QPTUXGOLSA-N 482.600 3.577 0 1 JHAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(F)cc1 82139938 VHEHZOYZVPGDMP-UHFFFAOYSA-N 475.568 3.922 0 1 JHAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@@H](C(C)C)N3)cc1 82206601 ZZDJKRBJLYUWHY-NRFANRHFSA-N 452.530 3.658 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@@H](C)CN3)cc1 82211151 BALYFETVJSMMPW-KRWDZBQOSA-N 469.545 3.769 0 1 JHAF C[C@H](CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21)C(F)(F)F 101037667 RTNYNRSDWYMGBU-GFCCVEGCSA-N 465.453 3.857 0 1 JHAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2C[C@@H]3C[C@@H]3C2)C(=O)C1 103246455 FXDAQUZCENFVKO-AGGWBTHJSA-N 466.891 3.967 0 1 JHAF Cc1ccnc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)c1 116186352 RHQRGXXGGZBWHD-LJQANCHMSA-N 456.441 3.722 0 1 JHAF O=C1/C(=C/c2ccc(Cl)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 139830220 HFWCYIXWHHYZHT-PMDSDZCYSA-N 463.961 3.872 0 1 JHAF Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)C[C@@H]2C)c1 169298754 RBVPZCUMZKCMTB-NXBKFZNKSA-N 455.558 3.657 0 1 JHAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(C(N)=O)cn12 206108736 PYJGRPRPIMKYEB-UHFFFAOYSA-N 452.421 3.557 0 1 JHAF CCOc1c(OC)cc([C@@H]2c3cc4c(c(OCC)c3C[C@H]3COC(=O)[C@H]32)OCO4)cc1OC 254134395 NXYKCHNYALSBOK-LVXYXVKQSA-N 456.491 3.707 0 1 JHAF CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CC[C@H]2[C@@](C)(CO)CCC[C@]32C)[C@@H]2O[C@@H]3OC(=O)C[C@]13O2 255280741 XLOSRKDRMWLLGT-AMPBXATCSA-N 476.610 3.954 0 1 JHAF CC(=O)N[C@H]1CC[C@H](Nc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261139948 MXMSHFXTVMUVPM-IYARVYRRSA-N 458.994 3.890 0 1 JHAF CCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(C)(=O)=O)cc43)CC2)CC1 261160993 QVMLFGHAVILTTL-RXAXNXDRSA-N 450.601 3.763 0 1 JHAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 586922373 LZUGBUFPDOMGIY-UHFFFAOYSA-N 471.560 3.833 0 1 JHAF CSc1sc(-c2nc3ccnc(O)c3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182760 MMURMRHVKWNWOE-UHFFFAOYSA-N 495.389 3.901 0 1 JHAF Oc1nc(NCc2ccccc2)c2nc(-c3ccc4ncc(I)n4c3)nc-2[nH]1 587188955 YZAWCYFWMZJYRI-UHFFFAOYSA-N 483.273 3.542 0 1 JHAF CCOC(=O)C1CCN(C(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 587347274 UHECYEGLMDCGMV-BVAGGSTKSA-N 469.509 3.841 0 1 JHAF CCOC(=O)[C@@]1(c2cc(OC)c(OC)cc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413793 QJFORUVOKVFECL-PEBXRYMYSA-N 477.307 3.681 0 1 JHAF COC(=O)C[C@@]1(c2cccc(I)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426790 FTVDBWUVSOVWPD-QRWLVFNGSA-N 464.255 3.506 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@]2(CCNC2)C1 587596654 SEFQIPFQPKJAII-YMSRPXOMSA-N 466.534 3.713 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCSCC2)nc2ccccn2c1=O 587618713 QBHXMPDGKATUPB-RDPSFJRHSA-N 487.537 3.656 0 1 JHAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cn3cnnn3)c(=O)c3ccccc23)c(O)c1 587663450 FRLUUQKGQFZXHB-UHFFFAOYSA-N 475.553 3.503 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@@](O)(c2nccn2C)C(F)(F)F)N1 587709087 HWILSVOOVQKKDP-GPNNCHTKSA-N 450.274 3.911 0 1 JHAF CCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587741521 HRMIUXKXACATJX-LTBCBRHQSA-N 455.368 3.720 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c[nH]c(C(=O)N3CCC[C@@H](CO)C3)c2)N1 587788853 ALXUQGYKZFZOCX-SOHPYSCWSA-N 464.379 3.559 0 1 JHAF COc1cc([C@H]2C3=C(COC3=O)N(C3CCC3)c3cc4c(cc32)OCO4)cc(OC)c1OC 653821704 VIJOCQSCQNRGHD-JOCHJYFZSA-N 451.475 3.756 0 1 JHAF COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN(C)CC5)ccc34)n[nH]2)cc(OC)c1 653843533 WANODAHZPQNIHV-UHFFFAOYSA-N 473.581 3.651 0 1 JHAF COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)cc2)c1 653859719 ZKOMRPMBGYCGMQ-BQYQJAHWSA-N 458.562 3.844 0 1 JHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CC(=O)O[C@H](C)C2 962988191 FUBYFIWRRYWHDI-PUAOIOHZSA-N 471.937 3.936 0 1 JHAF CN1C(=O)C[C@@H]2CN[C@@](c3ccc(F)cc3)([C@@H]3CN(C(=O)OC(C)(C)C)CC3=O)c3cccc1c32 963031844 RPEYTCFNVLVLBC-PJIRNLIGSA-N 479.552 3.559 0 1 JHAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1I 963238807 WKMGIJHXMJQZCA-HKUYNNGSSA-N 460.271 3.536 0 1 JHAF O=S(=O)(c1ccccc1)[C@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCNC1 1772581786 PMVJEHRECLYKSJ-MRXNPFEDSA-N 453.404 3.661 0 1 JHAF CN1CCC(c2ccc(C(=O)N3CCC4(CC3)C[C@@H]4CNC(=O)N3Cc4ccncc4C3)cc2)CC1 1772599120 NYQBMXCFNZAXOA-AREMUKBSSA-N 487.648 3.859 0 1 JHAF CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@@H]1c1ccc(Cl)cc1Cl 1772639758 SHWOAWQBBNWILV-GOSISDBHSA-N 481.405 3.690 0 1 JHAF CN1CCN(c2ccc(Nc3ncc4nc([S@@](=O)c5ccccc5)n(CC5CC5)c4n3)cc2)CC1 1857642713 AKEYHLBOIHKHRJ-DHUJRADRSA-N 487.633 3.898 0 1 JHAF 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 2356449296 HUSLZZQHERKPKL-HMKDDMHTSA-N 495.616 3.835 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@](C)(O)[C@](C)(C=CC2=CC(=O)OC2)[C@@H]2CCC=C(C)[C@]12C 2356518856 FSXJYOHRZPZKFQ-CQHKMXJISA-N 460.567 3.659 0 1 JHAF CO[C@]12C(=O)N(C)C(=O)[C@@]1(O)c1c([nH]c3cc(Cl)ccc13)-c1[nH]c3cc(Cl)ccc3c12 2356540816 AFSTYHWLXPLSTJ-FCHUYYIVSA-N 456.285 3.665 0 1 JHAF CC(=O)OC[C@@H](OC(C)=O)[C@H](C=Cc1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1 2356574172 PJCBYROINUEMCX-JWQCQUIFSA-N 454.475 3.829 0 1 JHAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(COC2CCCCC2)C(C(=O)O)=C3C1 2356830530 JJFZJRPLMLOYNJ-SRSDBTLWSA-N 459.631 3.524 0 1 JHAF COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCSCC1)C2 95605374 QWXZHBMHVVYAMC-NLFFAJNJSA-N 456.608 3.618 0 3 JHAF O=c1c2cc(I)ccc2nc(SCc2nnco2)n1Cc1ccccc1 1660366 BPGXZKRXKXIJIC-UHFFFAOYSA-N 476.299 3.725 0 1 JHAF CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 2492323 VXRMQFIZRHFXCH-OAQYLSRUSA-N 475.655 3.528 0 1 JHAF CN1C(=O)N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 4162562 RCYDNKZMUKJSCE-XEZPLFJOSA-N 463.275 3.957 0 1 JHAF O=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H]1C[C@H]([C@H](O)C2CCCCC2)C(=O)O1)c1ccccc1 5841775 ZXXSDMTTYBJLTO-UEQSERJNSA-N 466.530 3.942 0 1 JHAF CC1(C)O[C@H]2[C@H](COC(=O)C(c3ccccc3)c3ccccc3)O[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 17187669 MOXSXHMCWBNCEC-KUVULSONSA-N 454.519 3.758 0 1 JHAF COc1ccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1 28703554 UNYMWSTWKGIIOC-NRFANRHFSA-N 456.506 3.566 0 1 JHAF COc1ccc2c(c1)c(CCNC(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 28862793 SFHUMPQJFLDISM-UHFFFAOYSA-N 488.928 3.740 0 1 JHAF CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 29125968 YIMJKFXRFVLJLQ-QXDWNANASA-N 466.578 3.969 0 1 JHAF COc1ccc(-n2ccnc2)cc1CNC1CCN(C[C@H]2Cn3c(=O)ccc4ccc(F)c2c43)CC1 45196158 HXVIQJZEOORGRD-NRFANRHFSA-N 487.579 3.686 0 1 JHAF CNC(=O)c1cnc(N2CCN([C@H]3CCN(Cc4ccc(Cl)cc4)C[C@H]3C)CC2)c(Cl)c1 66079961 GTDDHUPTJCXBTB-VGSWGCGISA-N 476.452 3.781 0 1 JHAF COc1ccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)c(OC)c1 82197606 XHFWCCFVMNCDHM-BJKOFHAPSA-N 492.572 3.846 0 1 JHAF C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1 84512942 CXDVKQCUJSASGN-HXUWFJFHSA-N 468.561 3.739 0 1 JHAF O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2ccccn2)c1 84713233 YVLSZAQQNSHRAV-RBJONROZSA-N 484.618 3.709 0 1 JHAF COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCC2)n1 95598133 MQYRXCMCOGGYRY-UHFFFAOYSA-N 470.533 3.665 0 1 JHAF COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Br)nc2)CC1 96270622 YEQXLZYCVNXKRF-UHFFFAOYSA-N 461.404 3.575 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H]2CN(c3nccnc3C3CN(c4ccc5ccccc5n4)C3)C[C@@H]2C1 139359448 JXRJMQILVQDVKJ-WOJBJXKFSA-N 472.593 3.932 0 1 JHAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1ccc2ccccc2c1)C(C)C 144958014 OVLLGRFMIOPPBS-WDNCENIBSA-N 472.589 3.611 0 1 JHAF CS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1nc2ccccn2c1Br 167635718 YWQBSQAASWZSLQ-UHFFFAOYSA-N 464.263 3.962 0 1 JHAF CNC(=O)Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cc(OC)cc(OC)c4)cc3n2)cn1 204172067 GEEWFYSWIUQFGV-UHFFFAOYSA-N 472.549 3.805 0 1 JHAF CCN(CC)[C@@H]1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)C1 221352840 NNPPLWRLBHWXNQ-OAQYLSRUSA-N 488.640 3.893 0 1 JHAF CCCOc1cc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2cc1Br 586930577 SJUOWWFNLSWIQI-UHFFFAOYSA-N 454.346 3.649 0 1 JHAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586978173 MSOAKEKAYVRPAD-VIFPVBQESA-N 467.121 3.618 0 1 JHAF O=S(=O)(c1ccc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2c1)C(F)(F)F 587119810 GDKSQDGDJNRDAZ-UHFFFAOYSA-N 452.380 3.999 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(CC(=O)N2CCOCC2)c2ccccc12 587590906 DBURVMIHEZRNCW-LBNVMWSVSA-N 484.508 3.909 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C 587869900 RCONMPACATWXAV-UHFFFAOYSA-N 499.540 3.776 0 1 JHAF Nc1ccc(S(=O)(=O)NC2CCN(CCOc3ccccc3-c3ccccc3)CC2)cc1 653703161 CRTKVWSVBKHSCH-UHFFFAOYSA-N 451.592 3.758 0 1 JHAF O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1 653858590 ATTBVIFSVBVZIP-UHFFFAOYSA-N 475.597 3.877 0 1 JHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 963614805 YVEUBKPYKSBHKJ-OYLFLEFRSA-N 464.543 3.855 0 1 JHAF CCN(CC)CC1([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CCCC1 963700972 HDRKCSJDVRSOJA-KKUQBAQOSA-N 493.648 3.743 0 1 JHAF COCC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2[C@@H]1C 1772607155 QDVKQXNZCPPZFC-INIZCTEOSA-N 489.567 3.715 0 1 JHAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772618451 FUBZJGLSKYROOA-OAQYLSRUSA-N 470.932 3.876 0 1 JHAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccnc1 1772636524 ZTKKAIYXNICILE-MXVIHJGJSA-N 485.679 3.741 0 1 JHAF CCNC(=O)c1cccc(Nc2cc(Nc3cc(C)c(F)cn3)ncc2C(=O)NC)c1OC 1857543817 RICNXMRLMWKLOK-UHFFFAOYSA-N 452.490 3.529 0 1 JHAF COc1cc(OC)c(-c2cn3cc(Br)c(N4CCNCC4)cc3n2)cc1Cl 1857587087 LYLDTLUGFFWNAZ-UHFFFAOYSA-N 451.752 3.844 0 1 JHAF COc1ccc(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cc(Cl)c(O)cc2O)cc1 1857631444 LLAMNOKXLBTYFE-OAQYLSRUSA-N 466.921 3.643 0 1 JHAF COC(=O)[C@@H]1C[C@@H]2[C@H](C[C@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@@H]2C(C)C 2356389815 HWXLTRXWNMULDC-DUQAQTOCSA-N 498.620 3.816 0 1 JHAF CC=C(C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)N(C)C)[C@@H]3CC[C@H]2[C@@H]1O 2356512792 DYGGJZQCTQNOMK-ZJTCUZIRSA-N 460.703 3.988 0 1 JHAF COc1cc(O)c([C@@H](CC(=O)N2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661320 IZRMMIKIEYXOOJ-SFHVURJKSA-N 459.539 3.970 0 3 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 768789 MAGQANZWNXXJHQ-IEIRFRATSA-N 455.942 3.568 0 1 JHAF COc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc5cccnc45)C3)sc2c1 2929151 IHAMMQYJKMEISQ-INIZCTEOSA-N 482.587 3.893 0 1 JHAF COc1ccc([C@@H]2[C@@H](C(=O)Nc3cc(C)on3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 3622094 KLAOXAIOYSBWIP-FCHUYYIVSA-N 451.479 3.558 0 1 JHAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCCNC(C)=O)C[C@@H](c3ccc(F)c(F)c3)N12 12603057 YOLBLPLZAWWVJM-XPVKZQAGSA-N 496.558 3.516 0 1 JHAF biogenic C[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13807167 YXKSGWYTMCYAQI-WVQWTBLQSA-N 494.528 3.900 0 1 JHAF CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1 19499615 BUHIYDXAHHIEOH-DEOSSOPVSA-N 471.609 3.880 0 1 JHAF COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1 34800949 MOYXTVNKHXOQKG-UHFFFAOYSA-N 476.602 3.639 0 1 JHAF COc1ccccc1[C@H]1CN(CC(=O)N2CCC([C@H](O)c3ccccn3)CC2)Cc2ccccc2O1 39353598 FJJKTGJZVQQJJV-PXJZQJOASA-N 487.600 3.998 0 1 JHAF O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cc(F)cc(N2CCOCC2)c1 40939516 SBEJXTFJZMWMFA-UHFFFAOYSA-N 464.457 3.663 0 1 JHAF Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2c[n+]([O-])ccc2C(C)C)c1 66073835 BDNRJMQDEFQFPD-UHFFFAOYSA-N 462.941 3.978 0 1 JHAF O=C(CCc1cccnc1)Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)[C@H](c1ccccc1)CN2 82210196 YHQDXXINGRGIBF-QFIPXVFZSA-N 473.577 3.572 0 1 JHAF CCNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3nc(C)ccc3c2=O)cc1 95561934 HQZRYALYTLZTPR-UHFFFAOYSA-N 455.514 3.821 0 1 JHAF CCOc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1 95572741 MPFUVTOQMFOFSA-ZDUSSCGKSA-N 452.902 3.600 0 1 JHAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 95604034 NIRVKPPWICYJRJ-LMNJBCLMSA-N 487.940 3.928 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95687501 JYGFGBGFPOJJBW-MHPIHPPYSA-N 499.652 3.948 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(C)C[C@@H]1C 95688219 CVCHHDIHRAXKQN-QQMNAOGKSA-N 457.546 3.514 0 1 JHAF CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 95797983 PWUVIWLQDBWLGT-PFATUAPWSA-N 497.636 3.892 0 1 JHAF COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(C(=O)O)cc1 96922856 KSARATJZWPCTAM-UHFFFAOYSA-N 490.560 3.801 0 1 JHAF O=C(CN1CCN(Cc2ccccc2)CC1)N[C@@H]1c2ccsc2-c2c1cnn2-c1ccccc1 103300401 KNUYANJSZKVLAQ-RUZDIDTESA-N 469.614 3.938 0 1 JHAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5[nH]c(=O)ccc5c4)c3)cc2C1 167971685 YNWGRKJDAVFKRI-UHFFFAOYSA-N 466.541 3.698 0 1 JHAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(N5CCNCC5)n4)ccn23)c1 169704714 LBTOQVUEHUHPPN-UHFFFAOYSA-N 496.497 3.552 0 1 JHAF Cc1ccc(CN2C(=O)[C@H](c3sc(=S)n(CCS(=O)(=O)O)c3O)c3ccccc32)cc1 169720342 VEMOXNZPKHNMAA-KRWDZBQOSA-N 476.601 3.860 0 1 JHAF Cc1nn(C)c(C)c1N[S@@](=O)c1ccc(N2CCc3ccc(Br)cc3C2)nc1 199941627 UFLQUFCULUQCIP-NDEPHWFRSA-N 460.401 3.892 0 1 JHAF COc1ccc2c(NC(=O)N3[C@H](C(=O)NCc4cccc(Cl)c4F)C[C@@H]4C[C@H]43)cn(C(N)=O)c2c1 205048241 TZMCIADCNVGOJY-VIZZQPHQSA-N 499.930 3.680 0 1 JHAF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299879076 KFCIIUOLWUZZLT-KIXAIZAISA-N 463.531 3.861 0 1 JHAF COC(=O)c1ccc(Oc2ccc3nc(COc4ccc(S(N)(=O)=O)cc4C)[nH]c3c2)cc1 586929393 BFQJCPDLXFHCEB-UHFFFAOYSA-N 467.503 3.677 0 1 JHAF Cc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl 586934233 DEFUXWGOBRTFHE-LJQANCHMSA-N 485.997 3.639 0 1 JHAF O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1 586947290 VUQAMFPUZXBJSQ-FQEVSTJZSA-N 461.543 3.918 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)NCC23CCN(C(=O)OC(C)(C)C)CC3)N1 587764049 BOTLJKUEEBVPQY-QKFKETGDSA-N 496.421 3.855 0 1 JHAF Cc1nc(NCCCC(=O)O)sc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587857086 ZPDNPXJZRWCIAH-OVWNDWIMSA-N 456.381 4.428 0 1 JHAF COc1ccc(-c2ccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c(O)c2)cc1OC 587926423 HAEZZZBJEJTQDC-UHFFFAOYSA-N 495.557 3.641 0 1 JHAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962665179 LIQJOIMUGXYCRV-TUMTZTIRSA-N 487.600 3.614 0 1 JHAF Cn1cc(-c2ccc3nc(NC(=O)c4cnn(C)c4Cl)cn3n2)c(-c2ccc(F)cc2)n1 1772615022 OSWUPXVOIOAPHM-UHFFFAOYSA-N 450.865 3.575 0 1 JHAF CCS[C@@H]1C[C@@H](c2ccc(OC)c(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857547928 BJMBMCXJGWRWLP-XQBPLPMBSA-N 479.620 3.970 0 1 JHAF CC(C)(O)C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1 1857766344 GASNTBIEMYHTOJ-UHFFFAOYSA-N 488.419 3.996 0 1 JHAF CC(C)C[C@@H](NC1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911579228 OUFALBVXADUJCB-RPBOFIJWSA-N 479.669 3.982 0 1 JHAF CCC(C)=CC(=O)O[C@H](C(=O)[C@H](O)[C@]1(C)CC[C@H](C(C)(C)C=C[C@H](C)C(=O)O)O1)[C@@H](C)CC(=O)O 2356420102 OGFVGXHKWVSOCS-OMDNPJIFSA-N 496.597 3.536 0 1 JHAF CC1=C[C@H](CNC(=O)NC(C)C)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356610019 SATCLIAXUOBNHO-YTFSRNRJSA-N 455.647 3.683 0 1 JHAF O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 8677370 AJAYWTWXOCGQGM-RZFJZAQRSA-N 494.588 3.730 0 3 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(Cc2ccncc2)CC1 95664199 YUIPUPUAEYRIQN-XMMPIXPASA-N 474.605 3.781 0 3 JHAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)c1 790869 ZPXVNUGHRLQNTQ-PKTZIBPZSA-N 484.593 3.836 0 1 JHAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCCN1CCCC1=O 4310684 UHLGYSVWKHODAR-BJKOFHAPSA-N 459.587 3.846 0 1 JHAF CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 15955612 KPBNLWRXQVBBEI-WHEQGISXSA-N 498.576 3.728 0 1 JHAF biogenic O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3CCc3cccnc32)CC1 22934386 WZZYPMBXBMLWMJ-AYWVHJORSA-N 480.612 3.875 0 1 JHAF NC1CCN(C2CN(CC[C@@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 27561497 XKOSPMBTYLWIKX-VWLOTQADSA-N 479.496 3.761 0 1 JHAF COc1ccc(S(=O)(=O)NN2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)[C@@H]2O)cc1 28568977 IKPKTJYDFMRUBD-TYWAAFNRSA-N 477.416 3.889 0 1 JHAF CC(=O)C1=NN(c2cc(C)ccc2F)C[C@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1 28953524 RYUBEOMELHCHMO-HHHXNRCGSA-N 464.585 3.781 0 1 JHAF COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(Cl)cc(OC)c3[C@]2(O)[C@@H]1O 95556887 FAWAZAWGOJUXDV-PXIJUOARSA-N 496.943 3.780 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccnc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95693226 CHKBOEGZXMMFCS-WZOHSFFVSA-N 497.640 3.619 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCOCC1)O2 95703093 FYFMBGLCGCZKSP-WOVHNISZSA-N 481.637 3.636 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95732444 GQEOHDGNFBZEER-SELNLUPBSA-N 450.645 3.754 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95889157 NAHRRBKEDRTJCA-QRFRQXIXSA-N 492.450 3.813 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1 95901206 QIOMYHALEWQKEN-IFPZXYOKSA-N 497.567 3.591 0 1 JHAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2ccc(OC)cc2)cc1 98085062 SAJABBMRZSOQBV-LJQANCHMSA-N 456.593 3.860 0 1 JHAF Cc1ccc(F)cc1N[C@H](C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737340 XVLWXLUFVLGXKE-MRXNPFEDSA-N 453.514 3.952 0 1 JHAF CCc1cc2ccc1CCOC(=O)Nc1cccc(c1)CNC(=O)[C@H]2Nc1cccc(C(N)=O)c1 140748365 ZUPUKEKKNTYECE-DEOSSOPVSA-N 472.545 3.922 0 1 JHAF COc1cc(-c2cc3ncccc3c(O[C@H]([C@H]3CNC(=O)C3)C(F)(F)F)n2)cc(OC)c1OC 141865509 FNZLSTSCXAVIBG-LRTDBIEQSA-N 477.439 3.768 0 1 JHAF COc1cccc2c1O[C@H](C(=O)C1=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]1c1ccco1)C2 145221330 JNKCFLBWTWZUQS-FUHWJXTLSA-N 452.488 3.834 0 1 JHAF O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc(Cl)c2)[C@@H]1C(=O)c1ccc2c(c1)OCCO2 169689216 APXWBAKINIZCMY-RTWAWAEBSA-N 451.862 3.856 0 1 JHAF CCOCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696570 HYLCHUWSFDHNEZ-YADHBBJMSA-N 477.517 3.916 0 1 JHAF Cc1ccccc1OCc1nnc(SCC(=O)NC[C@@H]2C(=O)N[C@@H](C)C[C@H]2C)n1-c1ccccc1 207305622 WWOBOYRXVGMLCP-DYXWJJEUSA-N 493.633 3.524 0 1 JHAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3cccc(F)c3)CC(=O)[C@@H](C)[C@H]2c2cccc(F)c2)CC1 299846633 VZXNYQWBEWYENS-LZECLLPCSA-N 499.558 3.959 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1 299876389 FPIQEGYGIRPLIO-FOVJLYNBSA-N 499.583 3.716 0 1 JHAF COc1cc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2cn1 586925134 CHNXSRCURIAQJW-UHFFFAOYSA-N 472.567 3.807 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)[C@H](C)O)cc1 586934877 BSTYZKLSXIAWEU-BJOHPYRUSA-N 463.865 3.644 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Br)c(F)cc2[nH]1 586945833 MFJOISYBXRMDAH-LBPRGKRZSA-N 468.348 3.897 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c2c1 587132461 QNOGAZMBLQMSGB-CQSZACIVSA-N 458.531 3.563 0 1 JHAF COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587755843 PPXTUDBOVGQELT-PEBXRYMYSA-N 479.346 3.807 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)N1 587843328 YRODVQRZKLVEOV-UVQUFPMPSA-N 497.430 3.843 0 1 JHAF O=C1COC[C@]2(C1)c1ccncc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962572996 MFZCTBOYWVOQMD-LEAFIULHSA-N 484.508 3.527 0 1 JHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc2)N1 962952662 VLMXGYFHGPLOLQ-KXVHNFKESA-N 481.618 3.984 0 1 JHAF Cc1sc2c(c1C)CCN[C@@]21C=C(CO)O[C@@H](CN2CCC(Cc3ccccc3)CC2)C1=O 963010397 NYRMWAAUMXANOL-RPLLCQBOSA-N 466.647 3.505 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(C[C@H](C(=O)O)Oc3ccc(F)cc32)N1 963171326 BVHWARHZSOKSTM-BBEJJTJUSA-N 459.779 3.576 0 1 JHAF COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CN(C(=O)N(C)C)CC4)CC2)c(F)c1 1772587044 HARGAPZWEJDNCT-UHFFFAOYSA-N 486.592 3.532 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC[C@H](CO)C2)c(-c2cncnc2)c1 1772622253 VTCVWRPYMKEOIA-HNNXBMFYSA-N 473.455 3.898 0 1 JHAF NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Sc2ccccc2)cc1Cl 1857641909 ROCHHIGKWGQARA-UHFFFAOYSA-N 458.952 3.872 0 1 JHAF CC1=C(CO)C(=O)O[C@@H]([C@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 2356669057 LOHQECMUTAPWAC-IMANIDBLSA-N 468.590 3.561 0 1 JHAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CCCCCn1cnc2ccccc2c1=O 2356716296 JCBSQTMQCRMDAU-DHLKQENFSA-N 468.642 3.696 0 1 JHAF Cc1ccc(C(=O)NCCN2C3=NC[C@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br 13545629 DYLZQNQRNPSTPO-NFBKMPQASA-N 499.453 3.816 0 3 JHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC 791020 IRYAIDXEVPSDCL-RZNYBVLVSA-N 458.599 3.853 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4152969 WWUXZBCQENKQJA-BEZYRKKYSA-N 452.551 3.996 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153996 RQWKTYWENAXINB-YROCYRMSSA-N 473.932 3.707 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4154014 KNECNTXLDBRABV-UCNVEGJOSA-N 469.538 3.896 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 4202152 GQIMYNKWYIVQGJ-ILBGXUMGSA-N 497.636 3.746 0 1 JHAF COc1ccc(NC(=O)c2ccc(C/N=c3/c(O)c(O)/c3=N\C3CCCCC3)cc2)cc1OC 13175329 OREJACCAQLUERU-YJZCZVOBSA-N 463.534 3.577 0 1 JHAF O=C(O)Cc1nn(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2ccccc12 13449096 BHKGNRQUAIGVSM-UHFFFAOYSA-N 473.329 3.700 0 1 JHAF CCN(c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(COC)COC 13794796 MLMFWVRNXMXAAO-UHFFFAOYSA-N 477.407 3.893 0 1 JHAF CCN(CC)CCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964807 XTJAYKBOSNYFFD-UHFFFAOYSA-N 487.622 3.526 0 1 JHAF CCCCOCCCNC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957905 DVCGIFMJIFRAQP-RLWLMLJZSA-N 468.598 3.551 0 1 JHAF biogenic COc1cc(NC(=O)c2cc(OCCCN(C)C)nn2Cc2ccccc2)cc(OC)c1OC 26025388 QMTVOSRPDBBHRW-UHFFFAOYSA-N 468.554 3.540 0 1 JHAF O=S(=O)(N[C@H]1CCCC[C@H]1c1ccccc1)NS(=O)(=O)N[C@H]1CCCC[C@@H]1c1ccccc1 28241734 XEFOFHQDVUAREL-KIHHCIJBSA-N 491.679 3.698 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2nc(CC(C)(C)C)cs2)CC1 60326912 IVEXILNYIOKCOY-VQTJNVASSA-N 451.583 3.697 0 1 JHAF COc1c(Br)cc(Br)c(CCN2C=[N+](C)CCC2)c1Br 73161167 SUDFBSPZLXGBCI-UHFFFAOYSA-N 470.023 3.902 0 1 JHAF O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1 82157890 LRSZNMCVFHOKHV-HSZRJFAPSA-N 485.466 3.592 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95690127 BCUUTPUMPAWJAT-SEPYTNNBSA-N 472.561 3.906 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)CC1CCCCC1 95854153 RZKDUVXCVDUJNN-MPCDZSKCSA-N 471.642 3.767 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)C1CC1 95872906 GOHLAUSVLSRLLT-RRQZXNHTSA-N 450.579 3.580 0 1 JHAF CCCOc1nc(Cl)nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 96172405 DQXRQLOTMDMWSD-QAPCUYQASA-N 481.988 3.794 0 1 JHAF CC(C)Oc1cccc2c1C(=O)N(CCc1nc3ccccc3c(=O)n1-c1ccc(O)cc1)C2=O 113770153 CZEAEMJFSYTBRT-UHFFFAOYSA-N 469.497 3.717 0 1 JHAF CCOC(=O)N=[S@@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1 169694327 HNMARRTVPIAGPR-MFAODGICSA-N 486.392 3.777 0 1 JHAF CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCN(C)CC2)cn3C)ncc1C(F)(F)F 169704586 MVUBKUNFMYFDJF-UHFFFAOYSA-N 481.910 3.813 0 1 JHAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(-n5cncn5)ccn34)c12 169706579 AEJSXLHXQILYJV-UHFFFAOYSA-N 477.532 3.831 0 1 JHAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@H](O)CCC[C@@H](C)C/C=C\[C@H]3[C@@H]1O 195499244 SEJHGGVKMSZDDH-BJVHPTFPSA-N 479.617 3.636 0 1 JHAF CS(=O)(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586954867 QESYTKJPZRDWAY-UHFFFAOYSA-N 469.588 3.688 0 1 JHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(F)c(Br)c2[nH]1 586964711 KIHLOHOGERQVCY-UHFFFAOYSA-N 450.341 3.921 0 1 JHAF O=C1c2cccc(O)c2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c(O)cc(CO)cc21 587605951 CCNPWXVIPPAXMU-UFHPHHKVSA-N 482.444 3.746 0 1 JHAF CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963028934 PJPFDHFNPUJWPJ-DNOBIOAJSA-N 458.562 3.983 0 1 JHAF CCOC(=O)C[C@]1(C(Cl)(Cl)Cl)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963152992 UYFYOTHYBDFXQK-QLJPJBMISA-N 487.789 3.908 0 1 JHAF NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2cccc(O)c2)n1 1772571204 JEFNBYNYZISWNT-UHFFFAOYSA-N 451.845 3.784 0 1 JHAF CCOC(=O)[C@@H]1Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@H]1c1cc(OC)c(OC)cc1OC 1911572046 OLDDFILOJAUJTD-ILBGXUMGSA-N 479.529 3.687 0 1 JHAF CC(C)C[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911580072 CUFBLLNTYSYRJB-OWAUWMPXSA-N 479.669 3.838 0 1 JHAF O=C(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O)Nc1ccc(F)cc1 2356329822 MLGJNTWGTUAAQP-MZYLBHOOSA-N 455.486 3.665 0 1 JHAF O=C(NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)Nc1ccc(F)cc1 2356329823 MLGJNTWGTUAAQP-PMVMPFDFSA-N 455.486 3.665 0 1 JHAF CCC(=O)O[C@H]1[C@@H]2C=C(C)[C@@H](OC(C)=O)CC(=O)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H]1C 2356330655 UKPXLTIBQHNVDU-NAEVQNEUSA-N 490.593 3.905 0 1 JHAF CC=CCC[C@@H]1CC=C(C)[C@H](O)C(C)(C)C(=O)[C@@H](C)C=C(C)[C@H]2C[C@@H](O)C[C@@](O)(CC(=O)O1)O2 2356473856 SLWJHRCOUPNNFJ-HSJSEXEMSA-N 478.626 3.762 0 1 JHAF COc1ccc([C@@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 1876727 VKAZDQDHIIEBSV-FCHUYYIVSA-N 460.442 3.903 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4153409 UMZJZMFHTFYWAV-YQHSJXJLSA-N 452.551 3.996 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4154016 KNECNTXLDBRABV-XJABCFGWSA-N 469.538 3.896 0 1 JHAF COc1c(Br)cc(Br)c(CCN(C)C[C@@H](C)O)c1Br 13407381 FLXJEWXCEATYOS-MRVPVSSYSA-N 460.004 3.838 0 1 JHAF biogenic O=C(/C=C/CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863672 OWNBJKMTBSDGLB-GORDUTHDSA-N 468.355 3.963 0 1 JHAF Cc1cccc(-c2cc([C@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1 14956872 WNBXSHDGFJUTNR-KRWDZBQOSA-N 458.474 3.838 0 1 JHAF COc1ccc([C@@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)cc1OC 34357963 YJVLQETVQCMDEB-RUZDIDTESA-N 477.540 3.677 0 1 JHAF Cc1cc(Nc2nc(Nc3cccc(OCCN4CCNCC4)c3)ncc2F)cc(C)c1O 34631237 BSLPUEWQAZGJGS-UHFFFAOYSA-N 452.534 3.709 0 1 JHAF CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2 36478867 LCLHWAFOYICJIC-UHFFFAOYSA-N 487.666 3.638 0 1 JHAF O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1 38256053 PUGCYUNGJKYXAB-UHFFFAOYSA-N 476.606 3.542 0 1 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1c[nH]c2ccccc12 40393839 STWMUTMEDIGCPZ-PUMSQASDSA-N 498.668 3.688 0 1 JHAF COc1ccc(Cc2cc(C3CCCCC3)nn(CC(=O)NC3Cc4ccccc4C3)c2=O)cn1 58603029 PCPKPOMBIYZDJK-UHFFFAOYSA-N 472.589 3.569 0 1 JHAF COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5ccc(O)cc5O4)ccc3O[C@@H]2CO)ccc1O 71317143 RIVWCRMDCIGKGL-BUUDZMLXSA-N 450.443 3.686 0 1 JHAF COc1cc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc(OC)c1OC 73170225 MWGJHKKJZWFJNE-UHFFFAOYSA-N 497.454 3.707 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)N4CCCNCC4)C3)co2)cc1 82069456 YGPKERPECXNFQL-QFIPXVFZSA-N 482.625 3.975 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 82214231 ZUXIGSOXIICEIT-CSKMHUSOSA-N 496.604 3.524 0 1 JHAF CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 95579436 UJVGQEDJZSEFCP-QFIPXVFZSA-N 495.536 3.502 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C 95680830 ODKKPEHESSSRSO-DFIYOIEZSA-N 497.640 3.618 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H]1CO2 95888915 SBSTUTGJGVEBLG-ZUAOHOGDSA-N 479.577 3.683 0 1 JHAF 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 100779285 MAYJEFRPIKEYBL-JGMZPWKTSA-N 454.519 3.925 0 1 JHAF endogenous,in-man Cc1cc(NS(=O)(=O)c2ccc(-n3c(=S)[nH]c4nc5c(c(C)c4c3=N)CCCC5)cc2)no1 101874426 DYYZYAZSSAFDQY-UHFFFAOYSA-N 482.591 3.847 0 1 JHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5F)cc4=O)nc31)CCNCC2 115012074 OBTRPOORKYPLKQ-UHFFFAOYSA-N 452.917 3.784 0 1 JHAF Cc1c(N2CCC(C)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 116976896 LYZFLXIYLBVKQY-QHCPKHFHSA-N 468.548 3.581 0 1 JHAF O=C(O)CCCOc1cc(-c2cnn(CCO)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 143503001 ZJAMSIRVSOXGBW-QFIPXVFZSA-N 462.424 3.565 0 1 JHAF COc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N(C)C)nc12 148089155 ZPMAUXAIFZSURG-UHFFFAOYSA-N 462.514 3.776 0 1 JHAF O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NCC(=O)N[C@H]1CCCc2ccccc21 148570037 UBJQFSYLHHPXKB-DQEYMECFSA-N 455.558 3.858 0 1 JHAF COc1ccc2ncc(F)c(CCN3C[C@H](CNCc4ccc5ccccc5c4)[C@@H](O)C3)c2n1 169294853 MYBRROHDXGDZMF-OFVILXPXSA-N 460.553 3.556 0 1 JHAF CC(=O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc([S@](C)=O)cc3)c2)cc1 169311708 MNFGFFLZNKGFHR-HKBQPEDESA-N 470.572 3.704 0 1 JHAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)[C@@H]2CCC[C@@H](N3CCCC3)[C@@H]21 204664748 BXXLIKZKZZPALA-AKFKNWHVSA-N 476.452 3.989 0 1 JHAF C[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)C[C@@H](C)N1C 221318788 UBZYDNRWJFPDPN-HDICACEKSA-N 474.613 3.502 0 1 JHAF COC(=O)C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)[C@@H](COC(C)=O)OC(C)=O 238775446 MOFCRRGHFIJGAZ-IRZMIGAXSA-N 452.588 3.964 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2c(F)cccc2Cl)C1 299874913 CDDGRUBDEMSBGT-QFIXIFRTSA-N 464.324 3.961 0 1 JHAF CCOC(=O)c1cc(Br)c2[nH]c(CCC(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1 586925816 KIBMWWCERKIVRK-UHFFFAOYSA-N 479.352 3.721 0 1 JHAF NS(=O)(=O)c1ccc(CCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 586930673 VKSUTAHQJMKJAV-UHFFFAOYSA-N 464.263 3.657 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)nc2c1 586955383 HFJZOIJXJWYWRH-UHFFFAOYSA-N 484.759 3.827 0 1 JHAF COC(=O)c1cc(Cl)c2[nH]c(CCN3C(=O)COc4cc(Br)ccc43)nc2c1 587000152 MXFGDSQVGPBDRK-UHFFFAOYSA-N 464.703 3.734 0 1 JHAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(OCc3ccccc3)cccc2[nH]1 587180020 CAHSTLQJNWPVDD-UHFFFAOYSA-N 474.258 3.845 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(I)cnc2N)N1 587734289 ROBULIOZCMFBOG-NXSYQRQQSA-N 462.104 3.794 0 1 JHAF CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(C)cc1N)CC(C)C 653918520 NEOSZWPXURNXSN-KOSHJBKYSA-N 477.609 3.523 0 1 JHAF CCO[C@@H]1C[C@]2(c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)[C@H]1SC 963059220 BSLBGMIRHKGWGG-BOLZJEHGSA-N 490.622 3.901 0 1 JHAF CCO[C@H]1C[C@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1(CC)CC 963701041 HNQKBWOLGUIGRZ-TVQWTUMOSA-N 480.605 3.611 0 1 JHAF COCC(=O)C[C@@]1(C(C)C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963778816 UVFPWFYFAWDADS-MUUNZHRXSA-N 492.572 3.910 0 1 JHAF Cc1ccc([C@H]2CN(c3ccc(C(F)(F)F)cn3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1 1772608180 RHTKJTFNZXGBRS-QGZVFWFLSA-N 487.569 3.685 0 1 JHAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)C1CC1)C2 1772621803 ZKLYYZDTQTVTEO-UHFFFAOYSA-N 471.552 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3.898 0 1 JHAF O=C(NOCCO)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F 1857770429 YVYDSHDOICYDSZ-UHFFFAOYSA-N 474.201 3.713 0 1 JHAF Cc1nc(-c2ccccc2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2C(=O)O)n1 2356305125 NVSXKFGVBVTHQE-MIZPHKNDSA-N 456.546 3.758 0 1 JHAF CC(=O)OCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccccc1 2356372215 ADXJNOCPGCJSMM-RPBOFIJWSA-N 460.530 3.544 0 1 JHAF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=CCC[C@@H]1C 2356458242 JMMMWKAJHBCSAV-JESSQELZSA-N 459.583 3.566 0 1 JHAF COCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N(C)C)=C1C 61920986 YVGHNMWUYUTSLV-QHCPKHFHSA-N 477.605 3.530 0 3 JHAF COc1cccc([C@H](c2nnnn2C(C)(C)C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC 95570955 ZEGWMYZWRWYZAU-JOCHJYFZSA-N 491.596 3.515 0 3 JHAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 198623658 LWYAUAUKTDSWLT-LEWJYISDSA-N 474.388 3.905 0 3 JHAF O=S(=O)(c1ccc(Br)c(S(=O)(=O)N2CCCCCC2)c1)N1CCCCCC1 645229 TXXGUMFNTDEPMC-UHFFFAOYSA-N 479.462 3.579 0 1 JHAF CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 1486391 TZEKAHPPDSJJMA-QGZVFWFLSA-N 452.454 3.928 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4055493 TVBUMBYTMRZZQZ-UPVQGACJSA-N 469.969 3.959 0 1 JHAF OC[C@@H]1O[C@H](n2c3ccc(Cl)cc3c3ccc4c5cc(Cl)ccc5[nH]c4c32)[C@H](O)[C@H](O)[C@@H]1O 13451426 SZUVYWLTIGVGME-UZZNCIHVSA-N 487.339 3.708 0 1 JHAF biogenic CO[C@@H](C=C(C)C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1 26494264 WVSONRJSLQFEDB-ZUOVGLCKSA-N 485.621 3.829 0 1 JHAF COc1cc2c(cc1OC)CN(C(=O)CCCN1CCC[C@@H](COc3ccc4c(c3)OCO4)C1)CC2 26832630 BUQBKNJDQDVQKU-HXUWFJFHSA-N 496.604 3.888 0 1 JHAF CC[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1 29130210 HTZBCHVAMWNYJY-BPUDTRNYSA-N 495.603 3.580 0 1 JHAF C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1Cl 35801651 KVMMUHZNDVGFAI-HNNXBMFYSA-N 451.350 3.732 0 1 JHAF CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2C(=O)CCC2=O)cc1 35821657 KFQGCVGSHWAFGW-UHFFFAOYSA-N 490.541 3.860 0 1 JHAF COc1ccc(C[C@]2(c3ccc(F)cc3)N=C(N)N(CCCc3ccc4c(c3)OCO4)C2=O)cc1 45230878 JNSBUYROARVVJR-HHHXNRCGSA-N 475.520 3.791 0 1 JHAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cc(C)[nH]n3)cc2)o1)C1CCCCC1 45300183 OQVISDBVUHNODH-QFIPXVFZSA-N 463.538 3.655 0 1 JHAF CCCC[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@H](C)CC 72138108 RNOAXHNFMVQNMX-IFLJBQAJSA-N 471.683 3.759 0 1 JHAF O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)ccn1)c1cccc(C(F)(F)F)c1 73240294 FEVPBNYNYKIJAR-QHCPKHFHSA-N 469.467 3.712 0 1 JHAF in-vitro COc1cc2nc(NCCCN(C)c3ccccc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130671 DUKRMAZZJAKLSH-HXUWFJFHSA-N 478.597 3.666 0 1 JHAF COc1cc(OC)cc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1 95566511 JIQJQAJZFJASAH-UHFFFAOYSA-N 461.522 3.586 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCOCC1)O2 95703100 FYFMBGLCGCZKSP-LZCXECNNSA-N 481.637 3.636 0 1 JHAF O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1)N1CCCCC1 95784138 YWYUQRVTRSPYMA-SQJMNOBHSA-N 451.519 3.851 0 1 JHAF O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)c3ccccc3)[C@@H]2CO)C(=O)N1Cc1ccccc1 95798300 IYEBKXUJNWDEJW-QEFMBMMRSA-N 483.564 3.909 0 1 JHAF COCCN(CCOC)c1nc(C)nc2c(-c3ccc([76Br])cc3Cl)c(C)nn12 101560439 GQBIMIUJNCVMCR-BMILMZPDSA-N 464.804 3.923 0 1 JHAF O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](CF)C3)ccc2O1 148686290 ZGWIYTBKDMOMSZ-GOSISDBHSA-N 490.461 3.753 0 1 JHAF N[C@H]1C[C@@H]1c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)COc2ccccc2)cc1 169703301 GJHOCVJIBHITPR-RMTZWNOUSA-N 468.557 3.728 0 1 JHAF CCO[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706511 DHNGJAGYNYNKKJ-UONOGXRCSA-N 459.522 3.678 0 1 JHAF O=C(O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706926 ZRBMKKBZXGSURN-UHFFFAOYSA-N 486.580 3.876 0 1 JHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCCN3CCOCC3)no2)cc1C#N 198839094 OJGXKCPSIKZPEE-XMMPIXPASA-N 473.577 3.972 0 1 JHAF CC(C)c1nn(C)cc1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1 473114965 PTQAIHDTNUFGOQ-UHFFFAOYSA-N 495.429 3.962 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OCc4ccccc4)cc3[nH]2)[C@H](C)O)cc1 586938374 WZJMNEUHMSNCOJ-QMHKHESXSA-N 467.547 3.551 0 1 JHAF O=C(N[C@@H](Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(=O)O)OCc1ccccc1 587202440 IDTFZXVTCFHBJF-LBPRGKRZSA-N 458.343 3.534 0 1 JHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2c(Br)ccc(Br)c2[nH]1 587227265 KANMIJLKDRRQDG-UHFFFAOYSA-N 496.159 3.631 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5c(N)cccc5C(=O)O)[nH]c4c3)cc2)CC1 587250419 ONQVMSLCSYIBCS-UHFFFAOYSA-N 484.560 3.510 0 1 JHAF CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1 587533161 RDGCXFYUFGGWBV-UHFFFAOYSA-N 468.575 3.713 0 1 JHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Cl)c1OCC(N)=O 587541495 FFWUIINCPWEJEN-UGKGYDQZSA-N 455.850 3.621 0 1 JHAF C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c1cccc(Cc2nnc(O)c3ccccc23)c1 653790887 BQSGJAYSOSXPTE-CYBMUJFWSA-N 468.439 3.581 0 1 JHAF COc1ccc2c(c1OC)[C@@]1(CCN3Cc4ccccc4N[C@H]31)N(C(=O)c1ccccc1N)CC2 963154651 LKARQLPNKNQEJC-VSGBNLITSA-N 470.573 3.837 0 1 JHAF Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@H]4C)CC3)s2)cn1 1857598493 NFHIMSQYKJQBFK-VGOFRKELSA-N 494.669 3.951 0 1 JHAF CC(=O)N[C@H]1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1 1857602111 WAZGDZJAOABBLR-SFHVURJKSA-N 490.633 3.777 0 1 JHAF Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC[C@H]4CN)cc(Cl)cc32)cc(C)c1F 1857645223 CAPZSPOPEHSYOZ-FQEVSTJZSA-N 471.024 3.831 0 1 JHAF COc1cc2c(N3CCN(CC4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1 1857648049 GTZOCSHDTGOTEC-UHFFFAOYSA-N 496.700 3.881 0 1 JHAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)[C@H]5C[C@H]5C4=O)sc23)c1C[C@@H]1CNCCO1 1911572202 VUGIWFWUHWWOHW-LPTQZCDUSA-N 482.005 3.961 0 1 JHAF COc1cc(C[C@@H]2CO[C@@H](c3ccc(OC(C)=O)c(OC)c3)[C@@H]2COC(C)=O)ccc1OC(C)=O 2356428512 NOMOBMZKLQAXFS-YPCDYVTLSA-N 486.517 3.664 0 1 JHAF CO[C@]1(C)[C@H](O)CC[C@H]2[C@@]1(C)[C@H](OC(=O)c1ccccc1)C[C@@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1 2356455019 DHQHOSQECUANRT-UQMGVILBSA-N 484.589 3.595 0 1 JHAF Cc1ccc(CCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)cc1 13545610 MULFGPIFJIFKFH-UIOOFZCWSA-N 474.649 3.907 0 3 JHAF O=C(NCc1ccccc1)c1cc([C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)on1 61907366 BDYZWXILYKKHDB-HXUWFJFHSA-N 476.558 3.721 0 3 JHAF COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccc(Br)cc4)CC3)n2)cc1 61959234 DZTKQZONCMNHAH-UHFFFAOYSA-N 471.355 3.789 0 3 JHAF O=c1[nH]c2cc3cc(OCCCc4nnnn4C4CCN(CC5CCCCC5)CC4)ccc3nc2[nH]1 1540054 DNOXRPOCJDMZHY-UHFFFAOYSA-N 490.612 3.620 0 1 JHAF CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2c(O)cc(O)c3c2[C@@H](C4)[C@](C)(CO)O3)O1 13373217 PVBNGNHYJPADFF-YDBLSZJJSA-N 450.443 3.544 0 1 JHAF biogenic CN1CCN(CCCNc2cc3ncnc(Nc4cccc(Br)c4)c3cn2)CC1 21289276 AEPFNBDPODWKEH-UHFFFAOYSA-N 456.392 3.580 0 1 JHAF CN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)C[C@H](O)c1ccccn1 28822514 FYKIEHVSZCLNCN-QFIPXVFZSA-N 497.020 3.744 0 1 JHAF c1ccc(Cn2nnnc2[C@@H](c2ccc(-n3cccn3)cc2)N2CCCN(C3CCC3)CC2)cc1 58590689 PNRDAVMZHHAPMX-AREMUKBSSA-N 468.609 3.557 0 1 JHAF CCCCOC(=O)COC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072355 TXCMGWIRKUFYBA-UHFFFAOYSA-N 496.360 3.996 0 1 JHAF CCc1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)N2CCCCC2)cs1 82072539 NDRGEALZELWLCJ-HXUWFJFHSA-N 486.638 3.913 0 1 JHAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](CC2CCCCC2)N3)c1 82205870 ARMNJXWITSAYCF-QFIPXVFZSA-N 475.593 3.839 0 1 JHAF C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 82208786 SVCUZHQHPUABEB-UCFCWBNQSA-N 481.593 3.551 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82219704 YPJHKGJFUCFIKH-WOJBJXKFSA-N 459.612 3.919 0 1 JHAF N[C@@H](CC(=O)N1CCN(C(=O)c2cc3ccccc3s2)CC1)Cc1cc(F)c(F)cc1F 84713944 XHDHRXFKIUFVFC-MRXNPFEDSA-N 461.509 3.563 0 1 JHAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1 95888239 XYCXFGCSUUFQGN-UZKOGDIHSA-N 467.522 3.583 0 1 JHAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccccc1OC 100406156 JKQXNVPYBNAZIS-YDHSSHFGSA-N 451.523 3.607 0 1 JHAF O=C(Nc1nn[nH]n1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 103263340 UNAPYEWUFGRMRB-UHFFFAOYSA-N 453.934 3.775 0 1 JHAF CC(=O)N1CCC(O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1 146889815 KLKUSAZFARPVOW-UHFFFAOYSA-N 461.566 3.957 0 1 JHAF CC(C)[C@H](NC(=O)[C@H](C)CNCc1cccc2[nH]ccc12)C(=O)NCc1ccc2c(c1)OCCCO2 148596260 UQCKXNHIHKWQFO-BCHFMIIMSA-N 492.620 3.512 0 1 JHAF CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)CN2CCSCC2)[C@@H]1c1ccccc1 169289588 YYNBDMKKPFKBPI-UMXIMWEHSA-N 468.619 3.917 0 1 JHAF C/C=C(/CO)C(=O)OC[C@H](C/C=C/c1ccc(OC)c(OC)c1)[C@H](O)c1ccc(OC)cc1 238734715 GSTBABLKDJQSQR-CQEKUZGHSA-N 456.535 3.947 0 1 JHAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(F)[nH]2)CC1 299824960 FDORZCAYZLDCPZ-FIKGOQFSSA-N 475.572 3.839 0 1 JHAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 299886274 WXFSRYPUAWDPHG-ZFWHIUCFSA-N 478.633 3.960 0 1 JHAF CN=c1nc(NCCCN2CCOCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2[nH]1 473090560 WDGSVDKJDQUDOG-UHFFFAOYSA-N 451.518 3.975 0 1 JHAF Cc1c(I)cnn1[C@H](C)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587183196 WRVHWBFRYMFRJZ-SSDOTTSWSA-N 475.084 3.742 0 1 JHAF COC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594518 OIWPVTXIYOOPOS-NVQXNPDNSA-N 480.469 3.838 0 1 JHAF O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2nc(F)nc3[nH]cnc23)n1Cc1ccccc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c1ccc([C@H](C(=O)NC2CCCCC2)N(CCC(C)C)C(=O)CNC(=O)c2ccco2)o1 4374159 GRNGKXAFUBNNNE-HSZRJFAPSA-N 457.571 3.976 0 3 JHAF CCOc1cc2nc(=S)n(CCC(=O)NCc3ccc(OC)cc3)c(O)c2cc1OCC 253496903 YRYTZNGHBHGWSS-UHFFFAOYSA-N 457.552 3.984 0 3 JHAF CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5cccc(C)c5C)CC4)nc(CC)n32)s1 8605107 QFUKUUPAXVANRF-UHFFFAOYSA-N 477.634 3.801 0 1 JHAF Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c2c(C)nn(-c3cccc(Cl)c3C)c2n1 9266354 XBHAZJUULMSWAP-UHFFFAOYSA-N 461.957 3.752 0 1 JHAF NCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)C1CCCCC1 13600055 NPCGZZIMQIFYNV-QFIPXVFZSA-N 482.558 3.955 0 1 JHAF N[C@@H](c1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13807044 ZCWSCSISGQAJNC-TZRRMPRUSA-N 480.501 3.585 0 1 JHAF CC(=O)OC(C)(C)[C@@H]1CC[C@@](C)([C@@H](O)COc2ccc(CCNC(=O)c3ccccc3)cc2)O1 14824315 GFABGVSRKCKLKA-DPZBCOQUSA-N 469.578 3.678 0 1 JHAF biogenic CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CCC[C@@H](N)C3)nc12 14948065 GOXWKSGPJSRKKD-AEFFLSMTSA-N 471.631 3.528 0 1 JHAF CC(C)n1c(=O)n(C)c(=O)c2c(C(=O)N(C)C)c(Cc3ccccc3C(F)(F)F)sc21 14977611 KDBRABNNYJQBSI-UHFFFAOYSA-N 453.486 3.654 0 1 JHAF O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3I)CC2)C(=O)N1 26005190 NEJXUHQUNXXYQT-QHCPKHFHSA-N 488.369 3.878 0 1 JHAF O=C(Nc1ccc(Cl)cn1)c1ccccc1NS(=O)(=O)c1ccc(-n2ccccc2=O)cc1 29046669 CWAOSMHWHRAAOD-UHFFFAOYSA-N 480.933 3.939 0 1 JHAF CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC3)c(Cc3ccccc3C(F)(F)F)sc21 33820131 HJKOMDGDQNVWIO-UHFFFAOYSA-N 465.497 3.863 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 34224133 MJYGWZVRAODBCA-NOGMDXJMSA-N 485.550 3.827 0 1 JHAF CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 43016524 GEXFOCBLMNLCEZ-UIOOFZCWSA-N 474.557 3.815 0 1 JHAF CN(CCCCOc1ccccc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 49124844 URGWUSJRTPMAAA-JOCHJYFZSA-N 450.917 3.889 0 1 JHAF Cc1nc2c(c(-c3ccccc3)cn2-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c(=O)[nH]1 64539141 SUGCMULEJVRIEX-UHFFFAOYSA-N 463.544 3.947 0 1 JHAF CCOC(=O)[C@H](C)N1[C@H](C)[C@H](c2ccccc2)Oc2cc(Br)ccc2S1(=O)=O 72142648 CESWJRIAVDLFFM-BIENJYKASA-N 468.369 3.914 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198119 RDBVWYAEUUZFRB-HJOGWXRNSA-N 491.588 3.900 0 1 JHAF CCCN(CCC)CCN1Cc2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1=O)OCO3 84758418 VFUDXLAPWGPNFB-UHFFFAOYSA-N 484.549 3.906 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@H](CCNC(=O)c2ccc(F)cc2)O[C@@H]1CO 95677431 ONEMPWMAPHHZJV-NSISKUIASA-N 484.355 3.983 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCOCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95865168 NJXMLEPFNXRBQS-RLSLOFABSA-N 489.657 3.658 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95865988 KDOGUMMXEBUIJK-JBRSBNLGSA-N 463.484 3.835 0 1 JHAF O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)n1 96906714 BTSPJELLIHCZLE-UHFFFAOYSA-N 476.968 3.880 0 1 JHAF CN1C(=O)[C@@H]2C[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@]1(C)c1nc3ccccc3c(=O)n12 101584907 WUVNTVXZTRHPBT-WTWMYVDVSA-N 476.536 3.513 0 1 JHAF O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)c1c[nH]cn1 117341120 RLGQHKACWOPULX-HSZRJFAPSA-N 487.025 3.729 0 1 JHAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ncc(Br)cn3)cc1[C@@]21N=C(C)C(N)=N1 169708544 XDEGBKYUJYVGEV-KGBGCIRMSA-N 497.397 3.607 0 1 JHAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CN3CCC[C@H](CO)C3)cc2C)ncn1 202749363 DIJHLCJEWMLNCW-QFIPXVFZSA-N 451.615 3.868 0 1 JHAF NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 206943423 MMMSSXLSEGSDHS-LJQANCHMSA-N 460.479 3.706 0 1 JHAF O[C@@H](COc1ccc(Cl)cc1Cl)Cn1c(NCCCN2CCOCC2)nc2ccccc21 299822678 OUGRQLXHNURPOJ-GOSISDBHSA-N 479.408 3.917 0 1 JHAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@@H](C(=O)c2ccc(O)cc2)S3)cc(OC)c1OC 473154800 LWHREPQGPJZLGD-KNQAVFIVSA-N 494.529 3.912 0 1 JHAF CCOc1ccc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587599476 XMVUSCRYGHAPFQ-ATIYNZHBSA-N 462.454 3.780 0 1 JHAF CC1(C)OC(=O)C([C@]2(C3CCCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)O1 587616467 KTYSNLORLXUBSV-AVRWGWEMSA-N 452.459 3.735 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCCC2)(C2C(=O)OC(C)(C)OC2=O)N1 587833573 NROSKHWVSLEQHB-FIKIJFGZSA-N 454.336 3.960 0 1 JHAF CC(=O)N1CCCN(C(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1 653749337 HPVUSXYRRLEIOH-UHFFFAOYSA-N 466.492 3.936 0 1 JHAF CCc1cc(-c2noc(-c3cc(C)nc(CN(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CO 653856830 KXHDHHHGSGLWNT-QFIPXVFZSA-N 454.571 3.552 0 1 JHAF O=C(Nc1ccnc(CN2CCC(C(=O)NC3CCCCC3)CC2)n1)c1cccc(C(F)(F)F)n1 1772581664 BUEKMZAAXYBCJP-UHFFFAOYSA-N 490.530 3.804 0 1 JHAF C[C@@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772633033 NNCQEQUJKVBVRF-CZUORRHYSA-N 488.457 3.792 0 1 JHAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3nn(-c4ccccc4F)c(=O)cc3C)cc2F)ccn1 1857639249 NBXQZVBFBYNHST-UHFFFAOYSA-N 491.454 3.618 0 1 JHAF CC(=O)[C@@H]1CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=C(C)C(C)C)[C@]12C 2356566013 SZUXICHIYZJLOY-UBBMRWQRSA-N 474.638 3.869 0 1 JHAF C[C@@H](CCC(=O)N(C)CC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356872538 YZYBIGOLMMAZFK-YNPWNNQSSA-N 463.659 3.936 0 1 JHAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3 2093777 HKEDKSBUCDQCBS-XMMPIXPASA-N 486.524 3.658 0 1 JHAF biogenic CCN(CC)CCCN1CC(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2129973 XNJQFUPTTZKNPO-PZGXJGMVSA-N 488.632 3.940 0 1 JHAF biogenic CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4210018 IJMKPDNSWKQTPM-KAGYGMCKSA-N 455.942 3.615 0 1 JHAF COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SCc3cccnc3)nc2c1 9474224 CEBYBRXLUZIRAK-UHFFFAOYSA-N 461.499 3.647 0 1 JHAF COC(=O)c1ccccc1NC(=O)CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1 13612766 BVYJNIUMOSPQEW-UHFFFAOYSA-N 457.914 3.686 0 1 JHAF COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccnc3ccccc23)cc1 26384506 UMLJXOFHKMQVES-SANMLTNESA-N 474.605 3.951 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccsc4)CC3)[C@@H]1CO2 26738287 BSOFNSGMVOMVLM-MWXPQOEXSA-N 469.607 3.598 0 1 JHAF CNS(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 35862597 IAAPQGNOFQITDM-SFHVURJKSA-N 463.563 3.791 0 1 JHAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1 43527331 HNCDRTRQCOTVOZ-QSEAXJEQSA-N 492.737 3.572 0 1 JHAF biogenic COc1ccc(NC(=S)NC(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)cc1 71294525 QDZREJNHGUCNOL-UHFFFAOYSA-N 460.515 3.943 0 1 JHAF CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccc(Cl)cc21 73224075 VCZQSUBZCZZLAX-UHFFFAOYSA-N 478.984 3.982 0 1 JHAF CCOC(=O)CN1CCN(c2nc(NC[C@H](C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82125733 VVSUFPPGOYIUMY-IBGZPJMESA-N 493.608 3.548 0 1 JHAF CC[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207967 BYQSJRKTUQGRMZ-INIZCTEOSA-N 489.359 3.880 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(C(=O)C2CCCC2)CC1 95666138 TYXWHXSBRMWNNP-XMMPIXPASA-N 493.648 3.913 0 1 JHAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4C)cc3C(=O)N2C)O1 95891996 DVZUZGMOKBYCQG-PIPMEXSNSA-N 467.522 3.583 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@@H]21 95893168 IFOOEWPAOUEVPY-KAGYGMCKSA-N 497.617 3.784 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F 95903031 MSBIHNOYSLVJHR-HUZKPYMCSA-N 497.567 3.591 0 1 JHAF COc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3[nH]c(Nc4cnccn4)nc3c2)c1 116256744 PWNBOXHERFDQGS-SANMLTNESA-N 464.485 3.959 0 1 JHAF CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1 168305007 IZRSUTIZAORRAF-CYGHRXIMSA-N 495.487 3.911 0 1 JHAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 169289910 RZPNIXIVPLDNKN-NHECCJJWSA-N 475.629 3.727 0 1 JHAF COc1cc(/C=C/C(=O)NCCn2c(C)c(CN(C)C)c3ccccc32)cc(OC)c1OC 169347569 MVZMJCYNPBFULA-VAWYXSNFSA-N 451.567 3.867 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2cccc4cc(F)c(F)cc24)C3=O)cn1 221521293 KJMUAFRVYAYNTQ-HYBUGGRVSA-N 476.483 3.840 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCCC2CCC(F)(F)CC2)cc1F 225250236 AABDLAPZJNSXOU-UHFFFAOYSA-N 460.518 3.978 0 1 JHAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4C(=O)CN(C)C4=O)CC3)cc12 261098777 FWFSPWJEERLPRD-WKILWMFISA-N 457.600 3.846 0 1 JHAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](Cc3ccccn3)C2)CC1 261105791 HKFAAWUTTHMCNK-KCZVDYSFSA-N 482.654 3.632 0 1 JHAF CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4cc(C(=O)OCC)ccc4O)c3cc21 473112240 BPWNTZMCCCSEQN-UHFFFAOYSA-N 480.477 3.507 0 1 JHAF CC(C)COc1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2cc1Br 586930719 WINSUXLLVBEXSA-UHFFFAOYSA-N 452.374 3.793 0 1 JHAF CCS(=O)(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 586938659 XHNCATDCILVNGQ-GOSISDBHSA-N 481.665 3.746 0 1 JHAF O=C1c2ccccc2-c2cc(-c3ccc(N4CCN(CCO)CC4)cc3)nc3ccc(O)c1c23 586988253 ODDHEQXQQQPQJQ-UHFFFAOYSA-N 451.526 3.933 0 1 JHAF C[C@H](NS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1)C(=O)O 587209158 LKIKTPIVOIQVMU-AWEZNQCLSA-N 458.495 3.865 0 1 JHAF Nc1cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)ccc1CC(=O)O 587250378 SOWMHBHUKIIWCS-UHFFFAOYSA-N 456.911 3.893 0 1 JHAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587256950 WTICXIAFAZFZLT-MRXNPFEDSA-N 498.527 3.984 0 1 JHAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1C[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587453596 PETJUYJURUXSAF-ZLDKZUDVSA-N 496.471 3.682 0 1 JHAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1CCOCC1 587512792 FFTRFQDCAYBTHD-HSZRJFAPSA-N 451.519 3.518 0 1 JHAF O=C(COc1ccccc1C(=O)n1ncc2ccc(Cl)cc2c1=O)Nc1ccccc1F 587652154 XGVWPPLLFFFPEH-UHFFFAOYSA-N 451.841 3.895 0 1 JHAF C[C@H]1C[C@H](C)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 587799872 ZOBCGUPKKXKXNI-BPPXTPRTSA-N 495.433 3.804 0 1 JHAF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4nc5ccccc5o4)nn3)ccc2O)c1 653709163 UMDDFJFWGDLOPJ-UHFFFAOYSA-N 484.472 3.765 0 1 JHAF Nc1ncc(-c2cc([C@@H]3CC[C@H](N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653773153 MNZFBHKDZZPJSG-ZBFHGGJFSA-N 496.509 3.536 0 1 JHAF COc1ccc(OC)c(C2=C[C@@]3(N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c3ccccc3O2)c1 963488907 GVHKGBRVKXVRMY-KDYSTLNUSA-N 459.498 3.994 0 1 JHAF CCO[C@@H]1O[C@H](OC)[C@@]2(C(=O)OC)CCC[C@@]13[C@H]1C[C@@]4(OCC)OC(=O)C=C4[C@H](C)[C@@H]1CC[C@H]32 1772586868 PEUMIJVFJCCQDO-XLCDCNLBSA-N 478.582 3.580 0 1 JHAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1 1772614471 BIEKBWDXLIZQKX-JOCHJYFZSA-N 486.494 3.831 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@H]3CCC(=O)N(C)C3)cc21 1857611784 FNPZPWOHXQVOAE-QHCPKHFHSA-N 482.584 3.691 0 1 JHAF COc1ccc([C@@H]2OC[C@@H](Cc3ccc(OC(C)=O)c(OC)c3)[C@H]2COC(C)=O)cc1OC 2356679396 STHQLLZVDDDCQI-FHAGJXEFSA-N 458.507 3.747 0 1 JHAF COc1cc(C(=O)O[C@@H]2C[C@]3(C)CC[C@H](C(C)C)[C@@]3(O)CC[C@@]2(C)O)cc(OC)c1OC 2356682534 MXZWEUNFKTYREI-VXGOFVBESA-N 450.572 3.976 0 1 JHAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 765541 UJDXSCDXTCGNJP-XMMPIXPASA-N 492.620 3.662 0 1 JHAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 773252 PEJXJYZVYPLHQU-FPOVZHCZSA-N 466.340 3.673 0 1 JHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCN1CCCC1=O 4214309 OBQMFJGKEUCRJF-PKTZIBPZSA-N 489.613 3.855 0 1 JHAF O=C1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N3CCCc4ccccc43)c3ccccc3)ccc2N1 9610575 NUQDEJLZTRLUAT-RUZDIDTESA-N 475.570 3.570 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccccc2OCC)C1 13286695 UAEGQJOAWUVLSD-TWKGTMJUSA-N 465.594 3.783 0 1 JHAF COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccs4)CC(=O)N23)cc1 16032641 GVJKUJMCXPILAZ-RDGATRHJSA-N 485.565 3.901 0 1 JHAF biogenic CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](O)[C@@H]([C@@H](OC(C)=O)[C@@H]2C1)C3(C)C 26666697 DRUDFVNYDQVNSU-AISISJTLSA-N 450.572 3.715 0 1 JHAF COc1ccc([C@H](CCc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1 28958129 YIIOYETUELEIHW-VWNXMTODSA-N 484.618 3.639 0 1 JHAF COc1ccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 38147493 ZYEFPZVKGCDVEY-NLJOTIRTSA-N 452.570 3.960 0 1 JHAF COc1cc(OC)cc(-c2cn(-c3ccc(O)c(C(=O)NCCc4ccc(F)cc4)c3)nn2)c1 53226687 WZUAFLQTKDBOLI-UHFFFAOYSA-N 462.481 3.769 0 1 JHAF CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1 71318947 YHCNHDIDECZSCA-AGHHOFFYSA-N 496.467 3.559 0 1 JHAF CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccco1 82142710 XKAGIEJNHNWGEP-UHFFFAOYSA-N 482.581 3.915 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O 95699575 HWGIWWAGVCHGKZ-XHNVNVPESA-N 493.604 3.699 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 95708690 UFCPYRWCPDLGEX-ZYLNGJIFSA-N 498.645 3.795 0 1 JHAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O 95847935 NCIZYGIVVKAPIW-JXALWOEJSA-N 482.625 3.569 0 1 JHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95866205 QMDNDJCCBDKKQB-CUYJMHBOSA-N 463.484 3.835 0 1 JHAF CN1CCOc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc21 96173182 BPDQNYFRMUPQRT-UHFFFAOYSA-N 457.578 3.868 0 1 JHAF CCCOc1cccc(-c2c(C#N)c(N)nc(SCc3ccnc(C(=O)NC)c3)c2C#N)c1 145773795 URQAZXHQWHGMEP-UHFFFAOYSA-N 458.547 3.910 0 1 JHAF CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC2CCC2)ncc1C(F)(F)F 147711546 AAFQGUVMCRNVEK-UHFFFAOYSA-N 451.449 3.684 0 1 JHAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2cccc(C(F)(F)F)c2)c1 149003123 HIHARMTZACXORE-UHFFFAOYSA-N 456.467 3.821 0 1 JHAF CC(C)C[C@H](CN)NC[C@H](Cc1ccccc1)N(C)CCCCCNC[C@@H](N)Cc1ccc(O)cc1 299833395 RYNVEHUAXKQWMB-NHKHRBQYSA-N 497.772 3.528 0 1 JHAF O=C1COc2ccc(S(=O)(=O)NCCCN3c4ccccc4CCc4ccccc43)cc2N1 473136347 QDDFLBSHIWRBFF-UHFFFAOYSA-N 463.559 3.623 0 1 JHAF O=C(NCc1nc2c(I)cnc(Cl)c2[nH]1)c1cc2c(s1)CCC2 587035050 NDOSLCUDPBRVHB-UHFFFAOYSA-N 458.712 3.696 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(OC)ncc4[nH]2)cn3C2CC2)CC1 587171901 CBILBQSKXKPLOY-UHFFFAOYSA-N 462.529 3.564 0 1 JHAF C[C@]1(c2c[nH]c(C(=O)N3CCC[C@@H](CO)C3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347183 OKOVUQZLTFXYSO-FLFAQTGJSA-N 478.520 3.978 0 1 JHAF COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587590067 XAMAKLNCPDLSEX-RSLCBRBSSA-N 469.490 3.665 0 1 JHAF CCN(CC)c1ccc(-c2nn(-c3ncc(C(=O)N4CCCC4)cn3)c(=O)c3ccccc23)c(O)c1 587668089 ZIGSUPWUKOGPMP-UHFFFAOYSA-N 484.560 3.631 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587806324 HWLZLAPYVILKBU-GTJPDFRWSA-N 450.304 3.507 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)N1 587837414 GSIRGPRYXKITLQ-UVHIWVKZSA-N 472.351 3.560 0 1 JHAF c1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)cc(Nc2ccc(N3CCOCC3)cn2)n1 653666684 HBSMMMCZYUSYTC-QGZVFWFLSA-N 474.594 3.502 0 1 JHAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@H]2N1CCCC1 653725580 PAVYSOUZQLFNIW-SVFBPWRDSA-N 454.398 3.832 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4C(F)(F)F)C3)n2)c1 1772614827 SNIYZPCAUUGMEW-UHFFFAOYSA-N 458.444 3.509 0 1 JHAF COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@H](C(=O)O)C(C)C)c3ccccc23)cc1 1857583637 CNHILYBUPCHNQD-QHCPKHFHSA-N 486.546 3.649 0 1 JHAF COc1cc(N[C@H](C)CCCNC(=O)c2c(C)n(O)c3ccc(C)cc3[n+]2=O)c2ncccc2c1 1857766451 JNHIVOSNLVYTAL-QGZVFWFLSA-O 476.557 3.977 0 1 JHAF 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 2356300666 LGZBVQKVXZUYSN-QYHAZPFKSA-N 463.707 3.579 0 1 JHAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356625464 NOJUGLUBBHKUNU-BFLUCZKCSA-N 481.685 3.810 0 1 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 72104306 ZXIIQHZLCAKOJT-LJQANCHMSA-N 450.354 3.993 0 3 JHAF CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(ccc(Cl)c13)C(=O)N2 13450141 OTQUBNPRAGKZMX-UHFFFAOYSA-N 471.966 3.716 0 1 JHAF CCOC(=O)c1cn2ncnc(Nc3ccc(Br)c(C(=O)NOC)c3)c2c1C(C)C 13645255 AYJHNMSIZGHINI-UHFFFAOYSA-N 476.331 3.827 0 1 JHAF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)O)c2)c1Br 13815610 PZCFZONZHSIXRR-UHFFFAOYSA-N 486.325 3.558 0 1 JHAF COc1cc([C@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@H]2COC(C)=O)ccc1OC(C)=O 15169068 GZYBRZKGRORIHQ-PXDATVDWSA-N 486.517 3.905 0 1 JHAF biogenic O=c1n(Cc2nnc(SCc3cccc(Cl)c3)s2)nnn1-c1ccc(Cl)cc1 28647674 NDAYBMGAWCEPIW-UHFFFAOYSA-N 451.364 3.928 0 1 JHAF CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@H]3CC[C@@](O)([C@@H]2C)[C@]31C 28969800 DVAOZDXOONOKIG-PZAHUUCKSA-N 468.590 3.970 0 1 JHAF Cc1cccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4c(C)cccc4n3)c2=O)c1 34858418 ACKSFPDVXQGKIV-UHFFFAOYSA-N 458.543 3.504 0 1 JHAF CCCCN(CCCC)CCNC(=O)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(C)C 82082284 WGZWJZFKYADTHY-HSZRJFAPSA-N 486.613 3.843 0 1 JHAF COc1ncc(-c2cccnc2C(F)(F)CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 95561557 GLCDSOTUGOEINO-UHFFFAOYSA-N 483.397 3.795 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95711826 VMPLIRPQBLUWLP-QXVANDADSA-N 476.614 3.759 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2 95868097 SBSTUTGJGVEBLG-SESZIYJCSA-N 479.577 3.683 0 1 JHAF C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95901518 SNGIXDWGPLKZOT-DWEXDDMVSA-N 487.556 3.596 0 1 JHAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)c3cccnc3)c(OC)c2)cc1OC 96922531 RYCPRSWGUVEOAK-LEWJYISDSA-N 477.513 3.901 0 1 JHAF CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](n1c(C)nc3c1CN(C(C)=O)CC3)C2)c1ccccc1 101391264 CSMZTWRPPFTJSM-LIONHTAISA-N 463.626 3.532 0 1 JHAF Cc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103231067 CHQZHGLXVFJOAI-YRISNDGFSA-N 497.617 3.534 0 1 JHAF O=C(Nc1cccnc1Cl)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2C[C@@H]3CC[C@H](C2)N3)c1O 115475082 YWYUYDPAPCOGLE-ZSBIGDGJSA-N 471.366 3.795 0 1 JHAF Cc1cc(C)c(-c2[nH]c(C3(C)COC3)nc2C#N)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 141914807 YKWBDTAZTRPBCH-UHFFFAOYSA-N 451.530 3.964 0 1 JHAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)[C@@H](O)CN(CCO)C5)nc32)CC1 144498831 AZVXPGDWKUCGLO-CECAUBDESA-N 473.581 3.711 0 1 JHAF CC1=C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)CO)[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12 169303987 FKAINCOIINXAOK-OJMQIBMFSA-N 488.628 3.730 0 1 JHAF CN1CCN(CC(=O)N[C@@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 169370538 SXHNMZJTEGNNGW-KVSLOUQESA-N 486.704 3.935 0 1 JHAF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccccc2Cl)CC1 219261688 AOCDVHPSGKUDFR-UHFFFAOYSA-N 467.936 3.818 0 1 JHAF COc1cc([C@H]2Oc3ccc(CCCOC(C)=O)cc3[C@@H]2COC(C)=O)ccc1OC(C)=O 238781723 RPGAWEBIJRTSRG-SQJMNOBHSA-N 456.491 3.897 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 299886731 XRWQDNLHKRAKRR-SYYKKAFVSA-N 468.554 3.563 0 1 JHAF COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3F)CCO4)CC2)ccn1 473135819 LJIUZNSCZLHTFT-UHFFFAOYSA-N 454.481 3.770 0 1 JHAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C2=O 587447932 AFOIYKZWUKYUIG-KBEBOQJUSA-N 460.438 3.618 0 1 JHAF CC(C)c1nn(C)c(N2CCOCC2)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587760634 ZMIYKFSGMXSZNE-XCLFUZPHSA-N 451.384 3.905 0 1 JHAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587770770 UIEWNBUWFAUGDM-ZUOKHONESA-N 473.383 3.948 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587808412 NSEYUALIAIGVDG-LAJNKCICSA-N 450.304 3.507 0 1 JHAF COc1ccc(-c2cc(O)n(-c3c[nH]cc(Br)c3=O)c2O)cc1Br 587939957 FYOMLFJBKAPBTB-UHFFFAOYSA-N 456.090 3.777 0 1 JHAF CCCCN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)C[C@@H]1NC(=O)[C@H]2CCCC[C@@H]2N1 618014733 HNOYWDPOBKEVCT-CIEVZJJWSA-N 497.709 3.709 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)C(F)(F)F)[C@@]2(C1)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962729254 HIRJXMCMXRZQIZ-SIFCLUCFSA-N 494.432 3.916 0 1 JHAF COc1cc(OC)cc(N(C[C@@]2(OC)CCCNC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 1772570387 SARNRLIVUZSXNG-HHHXNRCGSA-N 488.592 3.954 0 1 JHAF COc1cc(OC)nc(N2CCC[C@@H]2Cn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)n1 1772573372 BYHLJVNQNBXWBE-LJQANCHMSA-N 489.536 3.575 0 1 JHAF O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNCc4ccccc4)CC3)cccc21 1772641552 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ZAOIMSJCXXDZRI-UHFFFAOYSA-N 452.559 3.593 0 1 JHAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2cc(F)c(F)cc2Cl)CC1 1857755145 MIDITSXPXPVQAJ-UHFFFAOYSA-N 479.999 3.985 0 1 JHAF CCN(CCCCCCN1C(=O)c2cc(OC)c(OC)cc2S1(=O)=O)Cc1ccccc1 1857756837 LCXPVSLQRYRJGH-UHFFFAOYSA-N 460.596 3.931 0 1 JHAF CCOCCS(=O)(=O)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148505621 AGZAZJWNRQCVDC-IBGZPJMESA-N 456.564 3.617 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4080831 RALCGHZNQVYHLK-KCZVDYSFSA-N 455.942 3.615 0 1 JHAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)cc1OC 4310314 FLWDWIADMRILLP-GGAORHGYSA-N 459.974 3.907 0 1 JHAF COc1ccccc1N1C(=O)[C@H]2[C@H](c3ccc(C)cc3)N[C@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O 9598186 WYTCMUVGVBDDKB-DELVEFKNSA-N 470.525 3.520 0 1 JHAF O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(C(F)(F)F)cccc1C(F)(F)F 13738174 XJUPUEHYSYCBKP-UHFFFAOYSA-N 453.316 3.683 0 1 JHAF O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 13832117 KYKWNOPPMREIAM-HXUWFJFHSA-N 460.405 3.985 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H]2CCCc4ccccc42)C(=O)[C@]31C 15956147 DTAXNVWBMGGZCU-SBHLZEBWSA-N 486.572 3.794 0 1 JHAF biogenic COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2c(F)cccc2Cl)C(=O)[C@@]31C 15956462 XVDIAKCGOUAGKN-YMXBGEKHSA-N 498.942 3.709 0 1 JHAF biogenic O=C(O)CNS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 28463578 PXPWUAKZNLIXJV-UHFFFAOYSA-N 450.472 3.715 0 1 JHAF COc1ccc(-c2c(C(N)=O)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Br)cc1 40407180 GMKMGZYNRTVTJL-UHFFFAOYSA-N 498.381 3.540 0 1 JHAF COc1cc2nc(N3CCC(N(C)CCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC 45498575 PZEJODHBRWCCMY-UHFFFAOYSA-N 471.989 3.937 0 1 JHAF O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)C[C@H](c2cc(F)cc(F)c2)CC1 49036221 IAJTUIHGKLJANS-GFCCVEGCSA-N 472.423 3.904 0 1 JHAF Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C 72106308 VKHONVSQNFWVNF-JOCHJYFZSA-N 496.055 3.672 0 1 JHAF Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4cccc(NS(C)(=O)=O)c4)cc23)c1 84706870 MJRVEYQWSWLAPN-UHFFFAOYSA-N 478.574 3.811 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CCN(C(C)=O)CC1 95663972 NYXAVZIFCXRLRY-HSZRJFAPSA-N 463.578 3.614 0 1 JHAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95875445 XZCPBPMYSZSCPJ-GMQQYTKMSA-N 477.630 3.503 0 1 JHAF CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95899216 OWPXWWCVMFAFIQ-REHUZNOOSA-N 483.074 3.803 0 1 JHAF O=c1c(-c2nnc(COc3ccccc3)o2)cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 103288688 NYDQSESSNYHKDJ-UHFFFAOYSA-N 461.497 3.514 0 1 JHAF CCOC(=O)[C@@H]1CCCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)C1 103299916 ABXJLQSCNDLRCW-QAPCUYQASA-N 491.997 3.936 0 1 JHAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1cncnc1)CC2 144006598 GCMKNNDETZGSJI-UHFFFAOYSA-N 451.454 3.613 0 1 JHAF CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)C)c(F)c(N2CCCC2=O)c1 148483250 ADDFLVAAVKFAIW-UPVQGACJSA-N 469.601 3.605 0 1 JHAF COC(=O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1 149763375 VHXVHXIXTCWCKE-UHFFFAOYSA-N 465.598 3.931 0 1 JHAF O=C1OC[C@@H](c2ccccn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(Cl)c3)c2n1 165170732 MISUOYDFJIQDCY-SFHVURJKSA-N 458.869 3.928 0 1 JHAF Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1 199682945 NBLWAKPCJUPYND-SVBPBHIXSA-N 479.646 3.729 0 1 JHAF O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNC[C@H]2c2ccc(Cl)cc2)cc1F 220557441 SIRNXKYIEVRLCF-JSGCOSHPSA-N 486.953 3.653 0 1 JHAF Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H]([N+]6=CCCCC6)C5)c34)cnn2C)cc1 299854192 VTWIVIRXGOQIDT-FQEVSTJZSA-N 455.590 3.585 0 1 JHAF CC(C)COc1ncc(N2C(=O)C3(CC3)c3cc4c(NS(C)(=O)=O)noc4cc32)cc1Cl 473155011 NYHIDKSRYXCPFD-UHFFFAOYSA-N 476.942 3.992 0 1 JHAF CN(C)C(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586944718 UWSWUZNKRXIUFG-UHFFFAOYSA-N 454.577 3.514 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(Br)cnc(Cl)c2[nH]1 586945036 BSSQAYBVUMXJSQ-LLVKDONJSA-N 485.791 3.807 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(S(C)(=O)=O)ccc5[nH]4)[nH]c23)cc1 586953675 QBAUYERCWJRFQW-UHFFFAOYSA-N 496.570 3.924 0 1 JHAF O=C(O)c1cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1F 587107782 LUXGTMFJLRVFBW-HNNXBMFYSA-N 457.405 3.945 0 1 JHAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)nc2c1 587125501 REUMKVJBFQTIAQ-UHFFFAOYSA-N 490.529 3.878 0 1 JHAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2nc(Br)c[nH]c-2n1 587168464 WZKNHWRWYBHWGT-UHFFFAOYSA-N 454.306 3.735 0 1 JHAF CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)O1 587356468 PMQCBZVCKUJXGC-SIHGUNEUSA-N 486.492 3.657 0 1 JHAF CCOC(=O)c1cnc(-n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)nc1C 587665059 KXALGJWGQNCRTD-UHFFFAOYSA-N 473.533 3.880 0 1 JHAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587767137 INLHBXRZRVNSGY-ZUOKHONESA-N 473.383 3.948 0 1 JHAF COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587769569 OCZLCYCWHCWVMZ-LJOBPSPCSA-N 471.367 3.890 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc12 587841418 AYRNMBJKSLRVQH-RPLLZPRCSA-N 493.402 3.625 0 1 JHAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cncnc1 653740414 APXWTOJVYSVWJO-OXQOHEQNSA-N 489.571 3.984 0 1 JHAF COc1cc([C@@H]2C3=C(COC3=O)Nc3cc(OC)c(OC)c(OC)c32)cc(Br)c1OC 653821017 JTRBNKGQMPVQSK-INIZCTEOSA-N 492.322 3.860 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962642181 ODKOYMKDRPGIOI-FAHANXHHSA-N 477.605 3.970 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12c1ccc(O)cc1C(=O)c1ccc(O)cc12 963139803 IEZQNHWKOOYFQV-CLOONOSVSA-N 494.525 3.637 0 1 JHAF COc1ccc(-n2c(CO[C@@H]3CCOC3)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1 1857593777 PQVZXGGQYNPGOA-MBSHLRGSSA-N 485.947 3.547 0 1 JHAF CCOC(=O)C1=C(CN2CCOCC2)N(C)C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl 1857753763 RZRJWNWBJFDZHS-LJQANCHMSA-N 478.977 3.518 0 1 JHAF CC(=O)N[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CCOCC4)[nH]3)c(Cl)cn2)CC1 1857766375 MOYKCMIBCCBBDA-QAQDUYKDSA-N 464.035 3.978 0 1 JHAF CC1=C[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 2356655891 OZBDMYMACBFRAK-JQVVWYNYSA-N 469.047 3.722 0 1 JHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccc(OC)c(OC)c1)C(C)=O)CC(C)(C)O2 771255 NGYYSIROUPLFQL-GGAORHGYSA-N 498.620 3.898 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCOCCO 4152095 FJVDEQKJSDTZRG-VPUSJEBWSA-N 474.557 3.969 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1 22822267 JMVOPWHHCYLFKH-UHFFFAOYSA-N 487.563 3.664 0 1 JHAF CN1C(=O)C[C@H](c2ccc(NS(C)(=O)=O)cc2)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)s1 28468740 BOKCXJYTRCNNLI-YSZBQJHXSA-N 456.589 3.835 0 1 JHAF Cc1cc2c(cc1C)N(CC(=O)N1CCC[C@@H](c3ccccc3)[C@@H]1CN1CCCC1)C(=O)CO2 29045413 BZSFGIPFIXKNRM-ZCYQVOJMSA-N 461.606 3.899 0 1 JHAF CN(Cc1ccccc1)C(=O)[C@H]1CNCC(=O)N1c1ccc(OCCCOCc2ccccc2)cc1 73197967 RQIAGVGZHSAPSL-HHHXNRCGSA-N 487.600 3.636 0 1 JHAF CC(C)n1c(NC(=O)c2ccccc2)nc2cc(C(=O)NCc3cccc(C(N)=O)c3)ccc21 82191497 ZDZIHJZTZOQJAU-UHFFFAOYSA-N 455.518 3.898 0 1 JHAF COc1cc2occ(-c3c(Br)c(OC)c4c(c3OC)OCO4)c(=O)c2cc1OC 95559608 MPXILXDOAYCMSA-UHFFFAOYSA-N 465.252 3.986 0 1 JHAF CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CN2CCOCC2)nc2ccccc12 95563394 WUOJQSFIABFKFH-UHFFFAOYSA-N 483.016 3.585 0 1 JHAF O=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95677369 QIJBHKKZJCMHEO-VABKMULXSA-N 469.973 3.643 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1ccccn1 95729895 YSAZLHYQJMWLKK-FHAGJXEFSA-N 464.610 3.786 0 1 JHAF CN1CCC[C@H]1C1CCN(C(=O)c2ccc(C(=O)N3CCC([C@@H]4CCCN4C)CC3)cc2)CC1 96284334 QXLVRTXUBXODOO-UIOOFZCWSA-N 466.670 3.579 0 1 JHAF CC(C)(C)c1cc(N2CCC(O)=NC2=O)cc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1O 96926936 FRTDPEYUTWYLIM-UHFFFAOYSA-N 474.539 3.600 0 1 JHAF CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 102149708 UVWVZDPBXFUCHM-SAWNYVBMSA-N 493.648 3.743 0 1 JHAF 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O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2nc3ccccc3nc2Br)N1 962629027 IBYQDFWBWAXJDO-IUODEOHRSA-N 468.229 3.979 0 1 JHAF Cc1ccc2c(c1)[C@]1(NC[C@@H]3CC(=O)N(C)c4cccc1c43)C(I)=CO2 963034167 QQGNOTWAQNPXKD-ZSEKCTLFSA-N 458.299 3.961 0 1 JHAF Cc1ccccc1[C@]1(c2cccc(Br)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963220075 LDNIFDRPFCDJNL-STWLZBDKSA-N 491.389 3.530 0 1 JHAF CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1 1772618374 XASDIOYQYXRDEM-RUCARUNLSA-N 482.046 3.770 0 1 JHAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@@H]3CCC[C@@H](O)C3)c2n1 1772644210 BXKIPOGUQCAVMR-RNFRBKRXSA-N 454.095 3.523 0 1 JHAF Cc1cccc([C@@H](C)N=c2[nH]c(C)nc3ccc(-c4ccn(CC(=O)N(C)C)c(=O)c4)cc23)c1 1857544439 HLBWSONSKXIOKT-GOSISDBHSA-N 455.562 3.759 0 1 JHAF COc1cc(C(=O)O[C@@H]2C[C@]3(C)CC[C@H](C(C)C)[C@@]3(O)CC[C@]2(C)O)cc(OC)c1OC 2356682532 MXZWEUNFKTYREI-GTKFKKABSA-N 450.572 3.976 0 1 JHAF COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1 13009017 HIMPFNJJIHUKMF-QHCPKHFHSA-N 471.554 3.668 0 3 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490.482 3.921 0 3 JHAF CC(=O)OC(C)(C)[C@H]1CC[C@@](C)([C@@H](O)COc2ccc(CCNC(=O)c3ccccc3)cc2)O1 14824318 GFABGVSRKCKLKA-XFAFFCHDSA-N 469.578 3.678 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4cccs4)CC3)[C@@H]1CO2 26742847 JBOWHEDUACRXHK-KJMIXQDXSA-N 469.607 3.598 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CN2 28654954 JODRRUQCPGURFJ-MLGBUKCBSA-N 462.594 3.570 0 1 JHAF O=C(Nc1ccccc1O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1 33855619 PIMMMRCXCRMURV-QMHKHESXSA-N 451.475 3.640 0 1 JHAF Cc1ccc(-c2nn(CCCCN3CCN(c4ncccn4)CC3)c(=O)c3ccccc23)cc1 34801016 SBHSZEUPFNWKLV-UHFFFAOYSA-N 454.578 3.764 0 1 JHAF O=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 34801865 GNAOSQHBSOBWJQ-OAQYLSRUSA-N 483.929 3.920 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4C(F)(F)F)c3)nc2n(CCC)c1=O 35935128 BVUSWIYHJIKWTL-UHFFFAOYSA-N 460.460 3.637 0 1 JHAF CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1 40395228 WKOGGGKTSCOAHA-UHFFFAOYSA-N 484.405 3.669 0 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CCOCCN(CCOCC)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccco1 82142461 ZCRCTXNZJMMFOY-UHFFFAOYSA-N 498.580 3.881 0 1 JHAF CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccccc4)nc23)cc1 84652924 ITPNVJMCQZWWKC-UHFFFAOYSA-N 464.547 3.670 0 1 JHAF CCCC(=O)N1CCC2(CC1)CN(C(=O)C1CCCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95666237 LRWQGMFHTQRSNA-QFIPXVFZSA-N 467.610 3.903 0 1 JHAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N4CCCCC4)O[C@@H](CO)[C@H]2O3)cc1 95899827 AUBKFHKIQKXYKR-GUAAGHCTSA-N 495.576 3.736 0 1 JHAF NC(=O)[C@H](Cc1cccnc1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 113663323 JQVIXIUTJYSAKD-DEOSSOPVSA-N 456.477 3.901 0 1 JHAF COc1ccc(C(=O)Nc2cccc([C@@H](CCCO)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1 114345955 CULKZYMOQOURDY-HSZRJFAPSA-N 485.544 3.915 0 1 JHAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3ncc(C(=O)O)c(C(F)(F)F)n3)[C@H](C)C2)c1C 117245585 BNEJONAXBWWXKD-CQSZACIVSA-N 486.498 3.906 0 1 JHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6C[C@H](C)O[C@H](C)C6)ccc5[nH]4)c3N)ccc2[nH]1 149888225 NMNCNSNYQUWXHG-GASCZTMLSA-N 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463.331 3.944 0 3 JHAF Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC(=O)N2 2724267 JAVHDMVZXOBZCE-AREMUKBSSA-N 489.597 3.963 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4042066 OWEBOGUBXYMJPL-STAYPELNSA-N 451.567 3.663 0 1 JHAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@H]1c1c[nH]c2ccccc12 9559704 UPDOJZAXYUAFPE-LOSJGSFVSA-N 482.540 3.656 0 1 JHAF CN1CCC(N(C)C(=O)[C@H]2CN(S(=O)(=O)c3cccc4ccccc34)c3ccccc32)CC1 13974603 XRWWWVOXIQROPU-QHCPKHFHSA-N 463.603 3.685 0 1 JHAF COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCOCC3)c(=O)oc12 14962073 DZIFZHPCJJNRDT-UHFFFAOYSA-N 459.296 3.653 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCc2cccnc2)C(=O)[C@@]31C 15955104 ZMUDURJVHKHGAQ-MUUNZHRXSA-N 495.539 3.742 0 1 JHAF biogenic Cc1cc(C2=NCCN2C)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 28703697 DJXOQVPIGHGJIJ-FQEVSTJZSA-N 476.968 3.718 0 1 JHAF CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1 28951458 IHWBLYROWNAFFC-SANMLTNESA-N 468.548 3.612 0 1 JHAF c1csc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1 35820910 JAIWNMLCXXFOHQ-UHFFFAOYSA-N 454.581 3.701 0 1 JHAF CC(C)NC(=O)C[C@@H]1c2nc(Nc3cccc(O)c3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36356497 CYYZADURPOVRJP-OFHXDSJMSA-N 473.639 3.923 0 1 JHAF biogenic C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C 38336010 AFDHTIFDRFSZDA-IUJLQVPDSA-N 472.007 3.859 0 1 JHAF in-vitro O=c1c2c(CN3CCCC3)n(CCc3ccccn3)c(=O)cc2[nH]n1-c1ccc(F)cc1Cl 64447932 KDLREDKHWFPVCT-UHFFFAOYSA-N 467.932 3.507 0 1 JHAF COc1ccc([C@@H]2[C@@H](c3ccc(N)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 66259239 LVVZOGYIIMDSGX-DHIUTWEWSA-N 450.491 3.881 0 1 JHAF C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1 68248161 GPRZKJOBKPNJPG-HXUWFJFHSA-N 455.624 3.642 0 1 JHAF COc1ccc(CNc2nc(NC[C@H]3CCCO3)nc3cc(OC)c(OC)cc23)cc1OC 82127200 NMYSYGYHVKIHAE-MRXNPFEDSA-N 454.527 3.867 0 1 JHAF CC(=O)NCCNc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2ccccc2)n1 82214754 OLVCUTWNOQQPLS-UHFFFAOYSA-N 457.456 3.640 0 1 JHAF COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@@H]4CC[C@@H]([C@H]2[C@@H]1C)N3[C@@H]4[C@@H](O)[C@@H]1C=CC[C@@H](C)C1 85532355 OZVTUKITHXDDJG-AJHYBLAKSA-N 497.632 3.793 0 1 JHAF biogenic,in-vitro CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95680907 NTCMCLUYKCQYHV-UMEGOILYSA-N 497.640 3.619 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95730194 OMYMLLFRSOYQNA-LBZHTFKPSA-N 476.614 3.759 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(=O)c2ccccc2)C1 95865247 BKZHCTPIXKIBRX-DEOSSOPVSA-N 499.542 3.899 0 1 JHAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95869025 XLNLJXSDULDUPK-VUHNXCBZSA-N 471.598 3.584 0 1 JHAF C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95899644 YXOZCKNWIXJXGW-SVPHZQBUSA-N 464.562 3.687 0 1 JHAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@@H]1CO 95907137 UXPANLXRCNMZBB-VAMGGRTRSA-N 484.355 3.983 0 1 JHAF Cc1ccc([C@H]2[C@@H](C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 100308847 OGAMKPHJXLSLMY-PMACEKPBSA-N 457.368 3.661 0 1 JHAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C[C@H]2CCCO2)[C@H]1O5 100948960 WYNXSVPUCGXOSY-HUPSFTFWSA-N 489.612 3.952 0 1 JHAF O=C1CCC(=O)N1c1cc(F)cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 144310845 SFULTYNWAMXJLI-HXUWFJFHSA-N 478.480 3.662 0 1 JHAF C[C@@H](C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCN(C)CC3)c2)ncc1Cl 211023458 FUTJVLYPEWQFEG-MRXNPFEDSA-N 468.005 3.711 0 1 JHAF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2cccc(Cl)c2)CC1 222076698 HNLBLDZSUXRXIA-UHFFFAOYSA-N 462.941 3.924 0 1 JHAF CC(C)c1ccc(-c2noc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)cc1 226115743 YFKNDHLPDVXSMU-AHIWAGSCSA-N 456.478 3.668 0 1 JHAF C[C@]12C[C@@H](O)[C@@H](O)C(CO)(CO)[C@H]1CC[C@]1(C)[C@@H]2C=CC2=C[C@]3(CC[C@]21C)CC[C@@](C)(CO)C3 238776302 OABMPYBOOZBXPR-VMNSYMLDSA-N 474.682 3.587 0 1 JHAF COc1cc([C@H]2c3cc(OC(C)=O)c(OC)cc3[C@@H](OC(C)=O)[C@@H]3COC[C@H]23)ccc1OC(C)=O 238777940 VJERPUFNZZFMSD-PMWPQBSLSA-N 484.501 3.567 0 1 JHAF CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)N(CCN(C)C)Cc1ccccc1 299855234 ATLICTBANQEVII-UHFFFAOYSA-N 450.587 3.613 0 1 JHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(F)cnc(Br)c2[nH]1 586953346 MPDQDNCBYFFMKE-UHFFFAOYSA-N 454.306 3.784 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCn1c(O)nc2ccccc2c1=O 587864005 VPCYRNRWNBHMTB-UHFFFAOYSA-N 458.396 3.724 0 1 JHAF C[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697179 FOSNZHAKXYBVRE-FPOVZHCZSA-N 482.455 3.745 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)n2)c1 1772642648 MRNSTJNYJIZTQO-UHFFFAOYSA-N 488.470 3.921 0 1 JHAF COCCOc1c(O)cc(Br)c2c1CN1CCc3cc(OC)c(O)cc3[C@@H]1C2 1772644087 OBLBUNSOJDFKHL-KRWDZBQOSA-N 450.329 3.550 0 1 JHAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCSCC4)cc3)c(F)c2)C(=O)O1 1857547685 KYZLMHQUOKFWNN-ZSIUJALASA-N 483.565 3.543 0 1 JHAF CC(=O)NCCN(C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2)[C@H](C)c1ccccc1 1857569405 ITYKUKROJSDLOX-OAHLLOKOSA-N 452.942 3.972 0 1 JHAF Cc1cc(=Nc2nc(Nc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)ncc2F)[nH]o1 1857582863 VCRPHLZHPCWATH-UHFFFAOYSA-N 482.540 3.918 0 1 JHAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC(C)C)c2)c1 1857587266 BCXSFLAKENGZCU-HSZRJFAPSA-N 469.582 3.988 0 1 JHAF CC[C@H](CC[C@@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O)CNC(=N)NC 2356768152 MHSNCGDXKBLXNC-KJXAQDMKSA-N 477.646 3.879 0 1 JHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC(C)(C)O2 776147 PUXHOYHUKLSHLL-DENIHFKCSA-N 469.582 3.640 0 1 JHAF O=C(O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O 2003155 PVDGZHKJXXVONO-MRXNPFEDSA-N 451.445 3.501 0 1 JHAF Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C1CCCCC1)C1CCCCC1 3831708 ZPHJYZGQZKAQSF-JYFHCDHNSA-N 483.701 3.992 0 1 JHAF CCN(Cc1ccc2nccc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13726082 LAHHZGCWMWTJOH-NRFANRHFSA-N 469.925 3.963 0 1 JHAF CCN(CC)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1 16955317 ZDGFTSZUXWRERT-UHFFFAOYSA-N 456.978 3.587 0 1 JHAF CC(C)(C)c1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(N)=O)CC[C@@H]12 28711130 IMZVLXSURSNORX-GAWNYLCOSA-N 450.601 3.886 0 1 JHAF CC(C)(C)c1cc(C(=O)N2CCNS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1 35834730 FELHHUWGRFSJNC-UHFFFAOYSA-N 485.031 3.718 0 1 JHAF O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1 40429324 XZQMGGFIVXLGME-MFYRZQASSA-N 496.607 3.908 0 1 JHAF O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1CCCN1[C@@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCCN12 49114036 KDUZXSLQFTZKGG-XZOTUCIWSA-N 469.372 3.931 0 1 JHAF CO[C@@H]1[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@](C)(O)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 71789123 XXVWUXWNPOXVQB-XZVHLWKPSA-N 460.567 3.897 0 1 JHAF in-vivo CCOC(=O)CC1=C(N(C(C)=O)C(C)=O)Oc2ccc(-c3ccccc3)cc2[C@@H]1C(=O)OCC 72112982 GQJXAIDHCNPOMM-DEOSSOPVSA-N 465.502 3.953 0 1 JHAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)[C@H](C)CN3)cc1 82212215 UVXFQBCQNIGXEI-CYBMUJFWSA-N 489.359 3.750 0 1 JHAF O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c2ccccc12 95560704 RGQXJYRGDMABLT-CQSZACIVSA-N 463.365 3.504 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1nccs1)[C@H](C)CO2 95692777 LLNFNSHBDLACGS-SVMVAKDDSA-N 488.654 3.888 0 1 JHAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O 95847422 NCIZYGIVVKAPIW-ROKPMTFOSA-N 482.625 3.569 0 1 JHAF C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95899646 YXOZCKNWIXJXGW-ORVCWZRXSA-N 464.562 3.687 0 1 JHAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)cc2F)CC1 104200000 SHGLEGDQDDHGTH-GMAHTHKFSA-N 493.410 3.978 0 1 JHAF CN1CCC[C@H]1CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168562624 AKPXDVNEQLBKQA-QGLKVJOYSA-N 472.427 3.817 0 1 JHAF O=C(Nc1ccc2[nH]nc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2c1)[C@H]1CC1(F)F 169694732 UJAQOAKVBADEOD-MRXNPFEDSA-N 452.465 3.532 0 1 JHAF CC1(OC(=O)N2CCC(N(C(=O)c3ccc(-c4ccc(S(C)(=O)=O)cn4)cc3)C3CC3)CC2)CC1 207680320 NWJFDTDOZACUOB-UHFFFAOYSA-N 497.617 3.910 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 299878288 ITTFXWNYMDQVBY-UDCFHVLDSA-N 489.912 3.592 0 1 JHAF C[C@@H](NC(=O)Cc1c(Cl)ccc(=NCC(F)(F)c2cccc[n+]2O)n1O)c1cccc(Cl)c1 377853488 GNYWBETUYIZBHL-CQSZACIVSA-O 498.337 3.670 0 1 JHAF O=S(=O)(CCc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc2c(c1)CCC2 586920654 PIMAHZZVJIRNBP-UHFFFAOYSA-N 487.750 3.721 0 1 JHAF O=C1C[C@@H](c2nc3ccc(I)cc3[nH]2)CN1Cc1ccc(F)cc1F 587147637 AEZLCBZPIMYUOR-LLVKDONJSA-N 453.230 3.962 0 1 JHAF CCS(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587238851 GTGJVFXDOOZLTA-FMKFIRIRSA-N 463.600 3.912 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1ccc(I)cc1)O2 587386678 LIFFJGCSJLPHTA-IBGZPJMESA-N 451.260 3.907 0 1 JHAF CCOC(=O)CC[C@@]1(c2ccc(OC)c(OC)c2OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443911 QPFHFBIAWNGBOK-NSYGIPOTSA-N 456.491 3.707 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(S(=O)(=O)c1cccs1)CC2 587607126 KNJXOAQSVKZCIP-LJQANCHMSA-N 457.529 3.639 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(S(=O)(=O)c3cccs3)CC2)N1 587842003 SSTVWWOQRHEDBD-LBPRGKRZSA-N 459.406 3.864 0 1 JHAF O=C(O)[C@H]1Cc2cccnc2[C@](CO)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962579042 ZOTXVOLUYGJDSP-YWEHKCAJSA-N 470.525 3.940 0 1 JHAF CCOC(=O)C[C@@]1(c2ccc(Cl)cn2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962676995 ZDBQXPGWKAVVHN-ZEQRLZLVSA-N 453.926 3.579 0 1 JHAF COC(=O)[C@@]1(c2c[nH]c3ccc(Cl)cc23)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962719108 RYCXFHHHDJHTOI-YLJYHZDGSA-N 470.806 3.995 0 1 JHAF COC(=O)[C@H](C)Oc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963171321 BUTJKRPGNPCHOH-XIWSCHCOSA-N 457.832 3.987 0 1 JHAF C[C@@H](O)CN1CCN(CC[S@@](=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1 1772636276 NTUJAWIOFULCKV-CQGGRAHPSA-N 455.451 3.830 0 1 JHAF CP(C)(=O)c1ccccc1N=c1[nH]c(Nc2ccc(N3CCNCC3)cc2)nc2[nH]ccc12 1857576635 HUGRUEGVTPBREF-UHFFFAOYSA-N 461.510 3.525 0 1 JHAF Nc1c2c(nc3c1[C@H](c1ccccc1Br)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2 1857754146 DWKRDIXAGYAASJ-NRFANRHFSA-N 475.346 3.722 0 1 JHAF CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@]2(C)CC[C@@]34[C@@H]2[C@H]3[C@@H](C(C)C)CC[C@H]4C)[C@H](O)[C@H]1O 2356679401 SXLHYYKUUPZWRV-SQIVTACKSA-N 450.616 3.835 0 1 JHAF CC[C@H](C)[C@H](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@@]12C 2356779896 YRSGCNGBLIDZJS-CTJMHPERSA-N 494.713 3.780 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 769068 VUTPORKXHLWNNS-UZKOGDIHSA-N 455.942 3.615 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCN(CC)CC)c1 4041048 RMYCOGVTTJTLOS-NOZRDPDXSA-N 452.599 3.701 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCCC2=O)c1 4153471 YOJHVPFLNIZXGX-AOYPEHQESA-N 479.577 3.705 0 1 JHAF COCCCN(C(=O)COc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 4334464 LJPOVELWZAXHSA-DEOSSOPVSA-N 496.604 3.705 0 1 JHAF CCc1ccccc1NC(=O)Cn1c(=O)ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 8600972 FERMEFVATNZOLA-UHFFFAOYSA-N 467.591 3.623 0 1 JHAF Cc1ccccc1-c1cc([C@@H](CC(=O)O)C(=O)O)cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O 14955481 LLJXUBIQRITYHZ-MRXNPFEDSA-N 458.474 3.838 0 1 JHAF C[C@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15954885 HSXYNNCNVKVASQ-WMRVTOMXSA-N 456.546 3.786 0 1 JHAF biogenic C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](O)C[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@@H]3CC[C@@]21C 28358371 BYLAPBQVCLRTRM-SAYUVIOPSA-N 471.642 3.571 0 1 JHAF NCCCN1CCN(CCCN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1 28826272 OXRIVEVBBIWWPP-UHFFFAOYSA-N 475.681 3.876 0 1 JHAF CC1=C[C@@H]([C@H]2Oc3cc4c(c5c3[C@H](CC5)[C@@H]2C)CC[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]23C4)OC1=O 34637352 QFKYMFWLPPOWOB-MPHJNTCLSA-N 464.558 3.953 0 1 JHAF CCCOc1ccc2nc(-c3ccc(OCCOC)c(OC)c3)c(I)n2n1 38348315 GEHNWIQWHMJVJS-UHFFFAOYSA-N 483.306 3.824 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(c1ccccc1C)C4 40845759 KGAFJSSKAQIRJF-LJAQVGFWSA-N 495.535 3.745 0 1 JHAF O=C(c1ccc2ccccc2c1)N1CCO[C@@H](CNc2nccc(-n3cnc4ccccc43)n2)C1 45319989 HJTOUYVFHUQUBN-QFIPXVFZSA-N 464.529 3.922 0 1 JHAF CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)c(Cl)cc3n2)CC1 45337998 OXPWRNJNHCXVJF-UHFFFAOYSA-N 495.436 3.542 0 1 JHAF COc1cc(C[C@@H]2C(=O)O[C@](CCc3ccccc3)(C(=O)NCC(C)(C)C)C2=O)cc(OC)c1OC 49823273 YUYPILGLKPMJNQ-MMTVBGGISA-N 497.588 3.531 0 1 JHAF COc1ccc(CN([C@H](Cc2ccccc2)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 95554332 YQGUNZNOPBRTMJ-JOCHJYFZSA-N 458.967 3.636 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C 95692586 LPOPNFSKLDAMKV-CKJXQJPGSA-N 485.547 3.794 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3)cc1 95877498 ICWPAVBEBBVIMH-GNMGOMLTSA-N 499.567 3.774 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@H]21 95892496 JIMHLEHBIHRDBP-PFATUAPWSA-N 491.588 3.768 0 1 JHAF CCn1cc(C(=O)Nc2ccc(C(C)=O)cc2)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 96905723 WNPPAUSSVQTZDZ-CQSZACIVSA-N 468.504 3.553 0 1 JHAF O=C(NC1CCCCC1)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1 96927816 VVFPZZJPRRVZHX-UHFFFAOYSA-N 476.647 3.644 0 1 JHAF Cc1cc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1 96934853 KUJJOOREELJYMQ-UHFFFAOYSA-N 473.986 3.893 0 1 JHAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCCOC)c2)c1 169707324 FQVTZGQNHKWMQH-FQEVSTJZSA-N 462.550 3.592 0 1 JHAF C[C@@H](CO)NC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@H]4C)n3)c3nccn3n2)c1 207375434 DPTGCERBKLOGDA-ZWKOTPCHSA-N 471.565 3.634 0 1 JHAF Nc1ncnc(N2CCN([C@@H](CN3CCCC3)c3cccc(C(F)(F)F)c3)CC2)c1Br 218682547 KXPXVCMLCFWFJW-KRWDZBQOSA-N 499.379 3.799 0 1 JHAF O=S(=O)(Nc1ccncn1)c1ccc2c(OCc3ccc(-n4ccnc4)cc3)nccc2c1 225091979 CAJKKFJMPFNCNG-UHFFFAOYSA-N 458.503 3.590 0 1 JHAF CCN(CC)C(=O)Oc1cc(C[C@@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)ccc1OC 473122483 JIECECDQYMNLJM-MRXNPFEDSA-N 473.522 3.996 0 1 JHAF Cn1nccc1CS(=O)(=O)Cc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 586921875 OMAJGIAUENWYAR-UHFFFAOYSA-N 495.458 3.822 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C)c(Br)cc3[nH]2)C(C)C)cc1 586933715 WRECSRHWATZZKO-FQEVSTJZSA-N 493.427 3.946 0 1 JHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OCC(=O)N5)CC2)cc1 586954461 CWMGSXSFIPKGEA-UHFFFAOYSA-N 454.552 3.586 0 1 JHAF COc1cc2c3c(c1)O[C@]1(c4cc(O)ccc4Oc4c(CO)ccc(NCCN(C)C)c41)[C@@H](C2)C3=O 587428619 LBERCRPETKROSW-WTYVLRPYSA-N 488.540 3.664 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C1CN3CCN(C1)CC2(Cc1ccccc1)C3 587586513 COXQEVNWHWPZBD-KXKSGSTNSA-N 468.553 3.583 0 1 JHAF CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587758584 YLIMRXBKXUQBJW-YUNKPMOVSA-N 459.356 3.796 0 1 JHAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962727780 ASOFBKVHTURJHV-IIBYNOLFSA-N 467.440 3.683 0 1 JHAF COc1cc(C[C@H]2CCOC2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772636063 KHLHZIDOJKMHNV-OAHLLOKOSA-N 499.520 3.506 0 1 JHAF CN1C[C@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3-c3cncnc3)C[C@H]2C1 1772645736 GSWGAYHUSMBGKB-HDICACEKSA-N 484.482 3.687 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(Cl)c(Cl)c4)C3)n2)c1 1772656402 ZCOURSJRHPDDBE-UHFFFAOYSA-N 459.337 3.797 0 1 JHAF CC(C)[C@H](O)[C@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356715063 PBANUTGLRFPOSU-BFUBIIKNSA-N 450.660 3.560 0 1 JHAF CCCC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H](C(=O)OC)[C@@H]3C(=O)O[C@H](O)[C@@]321 2356798772 SVWKGQNCEWYLMG-RONWTBRTSA-N 450.572 3.612 0 1 JHAF O=C(N[C@@H]1CCc2ccccc21)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12 205219468 WHBQJNMVICZVAC-LJQANCHMSA-N 470.451 3.974 0 3 JHAF COc1ccc(CN(Cc2cccc(C(=O)N[C@@H](CCSC)C(=O)O)c2)Cc2c[nH]cn2)cc1 26156324 XJNQXVWYAHPYPM-QHCPKHFHSA-N 482.606 3.557 0 1 JHAF CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(Cc1ccccc1)C(=O)[C@H](CC(=O)O)N2 26851810 XJIREEHRSUICRY-DEOSSOPVSA-N 497.555 3.633 0 1 JHAF COc1cc2[nH]c(-c3ccc(C)c(OCCN4CCOCC4)c3)cc(=O)c2cc1-c1cnco1 27631278 YFMYSICSPKDVAT-UHFFFAOYSA-N 461.518 3.878 0 1 JHAF COc1ccc2[nH]cc(CCN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2c1 28022314 GBJRLNDXJCITPN-UHFFFAOYSA-N 465.594 3.686 0 1 JHAF COc1cccc(S(=O)(=O)NN2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)[C@@H]2O)c1 28569037 ZCHNYTASLGQPSB-YMDFIQGPSA-N 477.416 3.889 0 1 JHAF Cc1cc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)oc1C 29130620 YMXOAACPWKJRCP-QLBJFCOMSA-N 479.621 3.619 0 1 JHAF CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCO)cc1 31622534 SQAUJCLQNBQZMT-UHFFFAOYSA-N 470.647 3.855 0 1 JHAF biogenic CC(C)N(C)C(=O)[C@H]1CCCN(Cc2ccc(CN3CCC[C@H](C(=O)N(C)C(C)C)C3)cc2)C1 40434011 MCAMSBPATWUXKO-UIOOFZCWSA-N 470.702 3.844 0 1 JHAF Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(Cl)c2)c(C)c1 40875463 UVMOSTGNAOREDN-UHFFFAOYSA-O 469.974 3.732 0 1 JHAF O=C1N[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](COC(=O)c2ccccc2Oc2ccccc2)O1 72106854 VQFSZDLVTKAOBP-AOYPEHQESA-N 487.556 3.935 0 1 JHAF O=C(NCCO)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82192548 DPUOFHCOFZWRCY-RPBOFIJWSA-N 450.579 3.643 0 1 JHAF O=C(NCCO)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 82210732 JPWXOHJMQCWAFM-ZCYQVOJMSA-N 480.605 3.554 0 1 JHAF CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(=O)(=O)NC)c4)n3)ccn2)cc1 95578452 NWQHTOFIQMYFRC-UHFFFAOYSA-N 489.561 3.609 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)CC1CCCCC1 95819474 DOOBYGIWRRWMMH-XMERXJNXSA-N 485.669 3.696 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H]1CO2 95893141 BYJFOJVMGKORHN-BGWNEDDSSA-N 497.567 3.651 0 1 JHAF COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(F)c(-c2cnn3ccccc23)n1 96937403 FKHFNUOLPRKNAT-SOFGYWHQSA-N 461.501 3.739 0 1 JHAF CC(C)CN([C@H](C)c1ccc(N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1 147265011 UMVUBDQNNCLLSZ-HXUWFJFHSA-N 457.640 3.937 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](C3CCOCC3)CC2)C1 149181214 AFQOBRBWVJSVLG-MOBUCQHHSA-N 491.558 3.846 0 1 JHAF Cc1ccc(-n2nc(-c3ccc(CN4CCOCC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1 204776349 XSCULXIFLWDBQS-UHFFFAOYSA-N 493.571 3.975 0 1 JHAF N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)c2ccncn2)CC3)c1 204905491 OOMMERWXFFPRKJ-UHFFFAOYSA-N 456.456 3.737 0 1 JHAF COc1ccc(-c2nc3c(N)ccnc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947685 AKIKUNYAPFNLPA-UHFFFAOYSA-N 474.340 3.779 0 1 JHAF O=C1c2ccc(O)cc2O[C@](c2cccc(Br)c2)(C(O)O)[C@@H]1c1ccc(F)cc1 587323229 QFBIFSOKWHFHGF-KNQAVFIVSA-N 459.267 3.859 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342668 GJRQYIHICGRZKF-OWHZGTRUSA-N 471.481 3.671 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](O)[C@H](c1ccccc1)[C@@H]1C(=O)Oc3ccccc3C1=O)O2 587409625 SBMISHNWQSAWLV-MHUJUJBBSA-N 471.509 3.864 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2ccc(S(=O)(=O)O)c(N)c21 587495093 ZSHBIPCUWPMOSG-VWLOTQADSA-N 479.510 3.627 0 1 JHAF O=C(O)CCNC(=O)CC[C@]1(c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616217 ZDCNDDMVTXAGIQ-ZJSXRUAMSA-N 467.499 3.682 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)nc2)N1 587713184 MNGUTRLDXHDCSM-DYZYQPBXSA-N 481.309 3.824 0 1 JHAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587760219 JUAYOGAWVOSUGP-PPQMZZLJSA-N 473.342 3.839 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Br)s2)(C(O)O)N1 587848352 NUJBJZXRPGIMAZ-NZFNHWASSA-N 451.155 3.501 0 1 JHAF COc1cc(Br)c([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1O 962621648 AHXYFPLAWJQYCZ-ZBEGNZNMSA-N 462.218 3.750 0 1 JHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCCO3)N1 962964753 ZFQSNKPORMLSCP-RBZFPXEDSA-N 491.796 3.753 0 1 JHAF COc1ccc2c(c1OC)[C@@]1(CC(=O)N(C)c3ccccc31)N(C(=O)c1ccccc1N)CC2 963139522 KIFTYJKKFXAWGC-MHZLTWQESA-N 457.530 3.595 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12c1ccc(O)cc1C(=O)c1ccc(O)cc12 963139821 IEZQNHWKOOYFQV-UQBPGWFLSA-N 494.525 3.637 0 1 JHAF CC1(C(=O)O)CC(=O)C([C@@]2(C)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)C(=O)C1 963817718 OHIOTRIHRUJFSS-NFSDUTMWSA-N 460.530 3.747 0 1 JHAF CC(C)n1c(=O)n(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21 1911586483 LTNYPXWVDPKAEJ-UHFFFAOYSA-N 460.987 3.870 0 1 JHAF CC=C1CN2[C@H]3C[C@H]1[C@]1(C(=O)OC)[C@@H](OC(=O)c4ccccc4)[C@@]4(C[C@@H]21)c1ccccc1N(C)[C@@H]34 2356564673 XSGQLZZTGOOMEP-BIVWYGPMSA-N 470.569 3.564 0 1 JHAF CC(=O)O[C@H]1[C@@H]2C[C@H](OC=Cc3ccccc3)[C@]3(C)[C@H](OC(C)=O)CC[C@H](O)[C@]13OC2(C)C 2356671888 OPHVVCVAILFKOM-RGAJKIOOSA-N 458.551 3.634 0 1 JHAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@]21CCC(=O)NCCN(C)C 2356833470 KGKURRPFPXOJMK-UOOXCUFBSA-N 459.675 3.579 0 1 JHAF Cc1c(Br)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C(CO)[C@]12O 2356867754 WVNDEZRWZBQWIL-AJVLRKEOSA-N 481.383 3.820 0 1 JHAF COC(=O)[C@H](CC(C)C)N1Cc2nnn(CC3CCCCC3)c2-c2ccccc2S1(=O)=O 96019973 ZROJWZQUDMYRTQ-FQEVSTJZSA-N 460.600 3.617 0 3 JHAF CC(C)(C)c1cc([C@@H]2c3cc4c(cc3O[C@](O)(CO)[C@H]2C(=O)O)OCO4)cc(C(C)(C)C)c1O 1614342 MYNFMXSVVSVEMA-IPVFLDMMSA-N 472.534 3.622 0 1 JHAF 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JHAF CC1(n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCS(C)(=O)=O)c3cnccc32)CC1 218704624 RYZZBCKKEWOPLO-UHFFFAOYSA-N 472.998 3.798 0 1 JHAF COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@H]3[C@H](O)CCCN13)OC(=O)/C=C\c1ccc(O)c-2c1 238763151 VWCBHUSUACQSIV-GATZCXJOSA-N 451.519 3.675 0 1 JHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccccc3)CC2)C1 261143817 NMRHWRNUJPVSFE-LBZQVFOQSA-N 459.512 3.962 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299876580 FXXPAKSOYXHFQL-KHGZIGHDSA-N 487.600 3.963 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(C(C)(C)C)cc4[nH]3)cccc12 586934191 CGTAUQXYCXDLCP-OAQYLSRUSA-N 493.633 3.975 0 1 JHAF COC(=O)c1cc2nc(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)[nH]c2cc1OC 586943840 AGMMFHMGOJEKCI-UHFFFAOYSA-N 493.541 3.706 0 1 JHAF O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586947292 VUQAMFPUZXBJSQ-HXUWFJFHSA-N 461.543 3.918 0 1 JHAF CCOc1cc(/C=C/c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc(Br)c1OC 586977332 FJXSBVAYBCOFIZ-BQYQJAHWSA-N 452.330 3.551 0 1 JHAF CN1CCN(c2ccc3nc([C@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c3c2)CC1 587170465 DIFWZPTYFKIIRV-XMMPIXPASA-N 479.581 3.522 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(/C=C/c3cccc(I)c3)[nH]c12 587184122 NZCJIXTVXQPVTO-MDZDMXLPSA-N 453.305 3.588 0 1 JHAF COC(=O)c1ccc(Oc2ccc3nc(CNC(=O)CNC(=O)OCc4ccccc4)[nH]c3c2)cc1 587226683 DWLBLSPHVSVGJO-UHFFFAOYSA-N 488.500 3.684 0 1 JHAF COC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)cn1 587245461 TYGIIZYLOWXZOX-UHFFFAOYSA-N 453.480 3.613 0 1 JHAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587760849 MFAPFSUKXIETCU-SWYQQZATSA-N 473.342 3.839 0 1 JHAF COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587769571 OCZLCYCWHCWVMZ-ODLKPZKQSA-N 471.367 3.890 0 1 JHAF CC[C@@H]1[C@H](C(=O)OC)[C@@]2(CCN1C(=O)OC(C)(C)C)c1cc(OC)c(OC)cc1C[C@@H](C)N2C 962562787 FDGPYPXAZGPURK-UYMCMJCHSA-N 476.614 3.984 0 1 JHAF Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)Nc4cnccc4C)CC3)s2)nc1 1857569085 KBUHQQYSJQKOBA-UHFFFAOYSA-N 489.609 3.598 0 1 JHAF CN(C)CC(=O)Nc1ccc(C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1 1857636624 CVCPVMKBXMEWBR-WGNSLHQYSA-N 492.616 3.945 0 1 JHAF CNCC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5ccc(OC)nc5)cc4c32)cc1 1857767101 SSGIHFOBYOCXJF-UHFFFAOYSA-N 454.486 3.965 0 1 JHAF COc1ccc(N[C@@H]2CCN([C@H]3C(F)=Cc4c5n(cc(C(=O)O)c4=O)-c4ccccc4O[C@H]53)C2)cc1 1911582227 PFVGDSFDLJXUOB-PNISEAIOSA-N 489.503 3.857 0 1 JHAF COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC2CCCC2)c1O 2356375476 DRNTXHORVURCTI-UZKOGDIHSA-N 474.550 3.970 0 1 JHAF CCC[C@@H](O)CCCCCCCCC[C@@H]1CC(=O)NCCCNCCCCNCCCN1 2356396462 LQIPUPYLPJIPDM-JWQCQUIFSA-N 454.744 3.876 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1O 2356406453 WYFIQVNXXJQURD-CJRSTVEYSA-N 487.522 3.765 0 1 JHAF O=C1C[C@H](c2ccccc2)N2CCCN(CCCCN(C(=O)C=Cc3ccccc3)CCCN1)C2 2356429006 GJBNASRDLZFSBX-HHHXNRCGSA-N 474.649 3.925 0 1 JHAF COc1ccc(NC(=O)Cn2nnc(-c3ccccc3)c2COc2ccc(C(C)=O)cc2)cn1 61903769 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466.645 3.641 0 1 JHAF COCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(C(C)(C)C)cc4)ccc3NC(=O)[C@@H]2C1 2356846165 OKTMVJOHQQZVIC-QPPBQGQZSA-N 475.589 3.842 0 1 JHAF CS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1 64549960 JVAQUSIYGAKOLL-UHFFFAOYSA-N 463.485 3.643 0 1 JHAF CC(=O)C1=NN(c2ccccc2)[C@@H]2[C@H]3N(c4ccccc4)N=C(C(C)=O)N3c3ccccc3N12 73224447 FSBXJBGXLSFBQW-CLJLJLNGSA-N 450.502 3.811 0 1 JHAF CC[C@H](O)[C@@H]1C[C@H](Cc2ccccc2)C[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]3C 85532435 NGTUMELONWMGOS-UVZXOZJMSA-N 495.616 3.681 0 1 JHAF biogenic,in-vitro Cc1cc(-c2cnc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1Cl 221665815 NGGVZAHPAFVHHU-HBUWYVDXSA-N 454.918 3.775 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2N)cs1 82072920 YMCWKYSYNSLTKY-HXUWFJFHSA-N 450.564 3.712 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccccn1 95735301 UEIRNIQKIBOUIF-DFIYOIEZSA-N 485.650 3.550 0 1 JHAF COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCCO)c2C)cc1 143163682 QAVKXSDIDNRVLF-UHFFFAOYSA-N 471.575 3.723 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1 95891795 RGCSSNSWBKVHHN-LXBDKUERSA-N 498.555 3.767 0 1 JHAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@@H]34)cc2)c1 95873731 DWUAPQSICDSQRL-HPUNYJORSA-N 471.601 3.751 0 1 JHAF COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@H]3COC(C)(C)OC[C@H]23)cc(OC)c1O 96085832 DJEMZLJVTQVYRD-TWOQFEAHSA-N 460.523 3.836 0 1 JHAF in-vitro COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(C(=O)CC2CC2)CC1 95664238 UWFWDYQQOUZRNN-JOCHJYFZSA-N 494.661 3.853 0 1 JHAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(C4CCOCC4)c3)ncc2Cl)c1 473110444 WAPWUDGWSZWAAA-UHFFFAOYSA-N 453.934 3.580 0 1 JHAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1F 299886820 XVKLRASSOHGTFR-LDQXTDLNSA-N 478.362 3.633 0 1 JHAF CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1ccccc1F 653786025 VPJNLJKPZIJTAC-UHFFFAOYSA-N 493.560 3.862 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3CCCS3(=O)=O)cc2)N1 587845764 SDSABLUEEIQENA-XCLFUZPHSA-N 453.377 3.926 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C(C)(C)SCC(=O)O)[nH]c4c3)cc2)CC1 586959896 SJKUIBJOTAVVIC-UHFFFAOYSA-N 481.622 3.616 0 1 JHAF CS(=O)(=O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107569 CBEMCDSIURRJTD-INIZCTEOSA-N 473.498 3.511 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)c(F)c(F)c3[nH]2)C(C)C)cc1 586933277 ORWMXVXACJOXHJ-SFHVURJKSA-N 470.929 3.806 0 1 JHAF O=C1C[C@H](c2ccc3c(c2)OCO3)C[C@@]2(C1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962672823 TXJCUQXHZMTQKF-IYYJOCMQSA-N 458.514 3.794 0 1 JHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1cnc(N3CCCC3)nc1)N2C(=O)OC(C)(C)C 962713068 SJXRTNGSSYIIDC-QFQXNSOFSA-N 482.556 3.957 0 1 JHAF CN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NCCNC(=N)N)cc1 1772617524 AIYKPKPIRJPOPH-UHFFFAOYSA-N 451.615 3.771 0 1 JHAF CCOC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 19529706 VEZYTAYSYJXCCV-RTAAPDIRSA-N 498.535 3.632 0 1 JHAF COc1cc(C(C)C)c(Oc2cnc(N)nc2NC(=O)c2cnc[nH]2)cc1I 150244887 DVBXPBQTGPJSOL-UHFFFAOYSA-N 494.293 3.563 0 1 JHAF Fc1ccccc1/C=C1\CN(CCN2CCOCC2)C[C@@H]2C1=NC(=S)N[C@@H]2c1ccccc1F 169730302 YGBZHZLECDKKGU-KOATXYPKSA-N 482.600 3.683 0 1 JHAF O=C(NC1C[C@@H]2CC[C@H](C1)N2C(=O)CCCc1cn[nH]n1)OCc1cc(Cl)cc(Cl)c1 209506022 QOBKPPDRCIRPRX-YQQQUEKLSA-N 466.369 3.883 0 1 JHAF C[n+]1ccn([C@@H](Cn2cnc3ccccc3c2=O)c2cc3cc(Br)ccc3o2)c1 1857578562 UTYAZVADMNQKHY-IBGZPJMESA-N 450.316 3.821 0 1 JHAF CCS(=O)(=O)Nc1ccc(Oc2cc(C)ccc2F)c(-c2cn(C)c(=O)c3cncn23)c1 1857618057 RNPCQSXGVIXPSG-UHFFFAOYSA-N 456.499 3.701 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)c1 1857634623 KPMMXLGUHRNCOE-OALUTQOASA-N 450.486 3.708 0 1 JHAF C[C@H]1c2c[nH]nc2CN1C1=Nc2c(C(N)=O)cccc2[C@@H](NCc2c(F)cccc2C(F)(F)F)N1 1857653210 XQNAZXGWQSZGGO-MQJDWESPSA-N 487.461 3.622 0 1 JHAF CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl 3925200 OWRXHGAFWZFFCW-UHFFFAOYSA-N 479.946 3.551 0 1 JHAF COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 763105 FVQSHJYMBIOPNE-QHCPKHFHSA-N 452.551 3.819 0 1 JHAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 4045510 XRWQDNLHKRAKRR-CBQOVEMMSA-N 468.554 3.563 0 1 JHAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)CC(C)C)c2=O)c1F 13580586 MAXNMKDHPDZTAV-MRXNPFEDSA-N 475.511 3.833 0 1 JHAF CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2 13588493 VJMLVRWRSSMUGF-QJOMJCCJSA-N 497.661 3.569 0 1 JHAF CCN(CC)C(=O)CN1C(=O)[C@@H](NC(=O)Nc2cccc(C)c2)N=C(c2ccccn2)c2ccccc21 13733005 JMPBEXMAAHRJQV-AREMUKBSSA-N 498.587 3.590 0 1 JHAF CCCCNC(=O)[C@@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C 14967507 HMXUWQWZWZLSAO-BIHRQFPBSA-N 480.690 3.946 0 1 JHAF Cc1nc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)sc1C 29130789 MPTGUXLVDLMCHS-UHFFFAOYSA-N 460.324 3.889 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)nc2n(CCC)c1=O 34662430 HKRQXRVFKQBLQK-UHFFFAOYSA-N 460.460 3.637 0 1 JHAF CC(=O)O[C@@H]1CC[C@](C)(OC(C)=O)[C@H]2O[C@@H](C[C@@]1(C)O)[C@H]1[C@@H]2[C@H](C(C)C)CC[C@]1(C)OC(C)=O 34803254 XACYSDKVVICZGB-DQOSTDDUSA-N 482.614 3.562 0 1 JHAF CC(C)C(=O)N(Cc1ccc(-n2cnnn2)cc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 36184805 DPNWZPPZLOVQNG-UHFFFAOYSA-N 494.421 3.620 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4CC[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 36187767 QDFOJWNWQBMVOL-WMGXJHCHSA-N 454.014 3.685 0 1 JHAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@@H]32)cc1 36362183 BHAFWUGABMYRNG-FCGDIQPGSA-N 481.427 3.619 0 1 JHAF biogenic C=C/C(C)=C\C[C@@]1(C)[C@@H](C)CC(=O)[C@]23[C@H](C[C@H](OC(C)=O)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O 38515538 IHEGPSNNXNVYDQ-CFXLAKBPSA-N 476.566 3.877 0 1 JHAF COCCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@H]1N(C)C 40393403 RMMUDGAIHYRSFJ-PXDATVDWSA-N 461.002 3.992 0 1 JHAF CCOC(=O)/C=C1\[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40487269 MUUOZDFLPXAXOT-WZNGCGPWSA-N 467.529 3.761 0 1 JHAF Cc1ccc(-c2ccc(CNc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)n3)cc2)cc1 45256057 WNPXHTOUFUSAIP-QFIPXVFZSA-N 454.534 3.663 0 1 JHAF O=C(Nc1cccnc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72106139 KTUAMYOQSDFRNT-PUHATCMVSA-N 467.529 3.785 0 1 JHAF COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cc1F 84728288 ZTCPMSPMGABOTJ-HNNXBMFYSA-N 477.414 3.966 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1 95599168 RGCSSNSWBKVHHN-HYVJGQCMSA-N 498.555 3.767 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)CC1CC1 95824033 OICFVEIUUNSOQD-CUVVAGTFSA-N 485.669 3.696 0 1 JHAF O=C(NC1CCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1CCc1ccccc1 95879121 LVRXYJDHYLJHOH-KGKLHAENSA-N 497.639 3.780 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]21 95893173 IFOOEWPAOUEVPY-RCZSKKKRSA-N 497.617 3.784 0 1 JHAF COc1cc(C(F)(F)F)ccc1-c1c(-c2nc(C)n3ncnc(N4CC(F)C4)c23)cnn1C 96910138 UFBFYHOSKPTZDW-UHFFFAOYSA-N 461.423 3.686 0 1 JHAF CNC(=O)CN1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1 96921645 UUHJZHSXOPNXJK-UHFFFAOYSA-N 473.936 3.764 0 1 JHAF COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)N(C)C)CC2 103300600 CLTPHLHWPBCZJE-HNNXBMFYSA-N 462.930 3.660 0 1 JHAF COc1cccc([C@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1OC 169687249 LDABGLPEFXDCBO-SFTDATJTSA-N 460.442 3.903 0 1 JHAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695489 NGQRNTBXPXURAE-FGZHOGPDSA-N 462.502 3.865 0 1 JHAF CS(=O)(=O)Nc1ccc(CNC(=O)N[C@@H]2CC3(CCC3)Oc3ccc(F)cc32)cc1F 169704433 QLDLJNHYEQOGKX-GOSISDBHSA-N 451.495 3.582 0 1 JHAF CCc1nc2cccnc2n1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707698 DQONUZFGOATBPZ-UHFFFAOYSA-N 468.521 3.584 0 1 JHAF C=C(c1cccc(C(=N)NO)c1)c1cc(O)n(-c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1O 169717574 CVZSMIRQLUAUCP-UHFFFAOYSA-N 490.541 3.569 0 1 JHAF CC[Si](CC)(c1ccc(NC[C@H](O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 170184512 FFSVQDBMTFYZIA-NRFANRHFSA-N 471.714 3.665 0 1 JHAF O=C1O[C@H](CN2CCN(c3ccccc3)CC2)CN1CCNc1ccnc2cc(Cl)ccc12 200450144 QGQOALPKBAGRKT-OAQYLSRUSA-N 465.985 3.943 0 1 JHAF CC[C@@H](C(=O)Nc1ccc2c(=O)n(C)[nH]c2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 220687941 RDKOZLHMHJPKKJ-NRFANRHFSA-N 491.935 3.819 0 1 JHAF COCCN1Cc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cc2C1 222118301 ZCDAMNWWTXPRMT-NRFANRHFSA-N 459.529 3.664 0 1 JHAF COc1ccc2c(c1)CCCCCOc1ccc(cc1Cl)C[C@@H](C(=O)NC1(C#N)CC1)NC2=O 224370533 RQCRBWAUQJERJU-QFIPXVFZSA-N 481.980 3.967 0 1 JHAF COc1ccc([C@@H]2N[C@H](NCc3ccccc3)S[C@H]2c2ccc(S(N)(=O)=O)cc2)cc1F 261084264 CHPZLYNWDORWQT-VABKMULXSA-N 473.595 3.674 0 1 JHAF Cc1nn(C2CN(C)C2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 261138319 MPDWALFCXGTZJW-NRFANRHFSA-N 461.957 3.741 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 299875447 CZANOXDILKRGTJ-GIWBLDEGSA-N 485.625 3.942 0 1 JHAF CSCC(C)(C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 586969016 MIVXWHYZLQEVLS-UHFFFAOYSA-N 485.635 3.802 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cccc(CN)c5)[nH]c4c3)cc2)CC1 587246384 HJOMXFNPMRVDLJ-UHFFFAOYSA-N 454.578 3.688 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cc(OC)ccc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347475 DPWJZXGHYPKRFH-SHQCIBLASA-N 494.471 3.935 0 1 JHAF CC1(C)OC(=O)C([C@@]2(C3CCCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)O1 587616468 KTYSNLORLXUBSV-BVZFJXPGSA-N 452.459 3.735 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(I)cnn2C)N1 587737993 JDJARMTXWNXKOA-FUXBKTLASA-N 450.093 3.550 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc12 587844387 NPUVHWZBMKBAHK-CVWILIBFSA-N 493.402 3.625 0 1 JHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](CC1OCCO1)(C1CC1)N2C(=O)OC(C)(C)C 962706162 ITLDIOZMFNAGGM-JWQCQUIFSA-N 461.530 3.845 0 1 JHAF CCOC(=O)CCCC[C@]1(c2cccc(CN3CCN(C)CC3)c2)NCCc2c1c(C(C)C)nn2C 962912659 AMWIJRJKSMZMLY-GDLZYMKVSA-N 495.712 3.804 0 1 JHAF COC(=O)Cc1ccc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)n1C 963863493 XVEZVCWKDQPPFD-JPYJTQIMSA-N 456.539 3.775 0 1 JHAF COc1n[nH]c2ncc(-c3cn(-c4cc(NS(=O)(=O)c5cccc(Cl)c5)ccc4F)nn3)cc12 1857557391 CRJDQLQMEZZQLC-UHFFFAOYSA-N 499.915 3.808 0 1 JHAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCOCC3)n2)cc1 1857612025 SSNJBXCIIZNPNS-UHFFFAOYSA-N 468.602 3.617 0 1 JHAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccc(C)cc3)cc2c1C(N)=O 1857766296 RNSMRCVIJNSNPS-UHFFFAOYSA-N 460.581 3.984 0 1 JHAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCCC(C)C)CCC[C@@H]3[C@@H]2[C@H]1C 2356296452 MBXGWWYNNAIWOI-GGPUMOOHSA-N 461.599 3.628 0 1 JHAF O=Cc1ccc([C@H](C2CCCCC2)[C@@H]2[C@H]3C=C[C@H]4[N@]2[C@@]4(O)[C@@H]3[C@@H]2CC[C@@H]3[C@@H](O)CC[C@H]3N2)cc1 2356494338 ATXNMSHRAPSDJX-HRMXKPAOSA-N 462.634 3.612 0 1 JHAF CCCOc1c2c(cc3c1C(=CCn1ccnc1)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 2356760471 MBMAGWHZWCQLMV-NRFANRHFSA-N 454.523 3.669 0 1 JHAF COc1ccc2c(=O)c(Oc3ccc(C(=O)N4CCN(C5=CC=C[CH]N5)CC4)cc3)c(C)oc2c1 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BVVMGTYVBYGRLG-UHFFFAOYSA-N 482.489 3.551 0 3 JHAF O=C1CC(N2CCCN(Cc3ccccc3)CC2)=NC(=O)N1c1ccc(Br)cc1 201454881 SGWQVJGHIDXEMC-UHFFFAOYSA-N 455.356 3.912 0 3 JHAF CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 760216 QODPCEQBIAFYEB-VXKWHMMOSA-N 478.593 3.529 0 1 JHAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4041943 AIPLULJKKNQRDN-FPOVZHCZSA-N 478.362 3.899 0 1 JHAF CCOC(=O)N1CCC(NC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)CC1 9407712 VJOAOFYILUQXSU-UHFFFAOYSA-N 468.984 3.707 0 1 JHAF NCc1ccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 13588656 WLVGXAIYJXCSLA-VWLOTQADSA-N 470.573 3.562 0 1 JHAF CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(C(F)(F)F)c4)c(N)n3)cc2)CC1 14950212 JZQTULHGDHUQDF-UHFFFAOYSA-N 456.472 3.804 0 1 JHAF CCC[C@H](NC(=O)C1(NCCCC2CCCCC2)CCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O 26181326 VBIDHYAEWYCEAB-VXKWHMMOSA-N 464.695 3.550 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)[C@@H]1CCC[C@@H]1C(=O)NCc1ccccc1 27440129 FMUKOOMJZFZAGO-SBFWRKJZSA-N 468.594 3.922 0 1 JHAF CO[C@@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CCN(CCc2ccccc2)CC1 28103150 KOOSDBJQDYAFAS-GOTSBHOMSA-N 482.621 3.710 0 1 JHAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1C(N)=O 49050289 RGZWOMIPFLICAI-UHFFFAOYSA-N 463.278 3.924 0 1 JHAF COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(Cl)ccc4nc3OC)CC2)c1 64448844 PHCMNJCIRQRUOW-UHFFFAOYSA-N 457.918 3.663 0 1 JHAF CCCC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O 68244694 GJCJHKPAGMIDSA-LJQANCHMSA-N 462.550 3.921 0 1 JHAF c1cc(-c2nccs2)c2nc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2c1 71316008 RQUGSKZRACGFFU-UHFFFAOYSA-N 456.535 3.914 0 1 JHAF Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4ccc5c(c4)OCCO5)n3)C2)cc1 84618393 UIISEQIERCJOIL-FQEVSTJZSA-N 459.550 3.833 0 1 JHAF COc1cccc(Nc2ncc(C)c(C3=CN=C(C(=O)N[C@H](CO)c4ccccc4)C3)n2)c1OC 87613029 XFEOBHPCFIGZTI-OAQYLSRUSA-N 473.533 3.581 0 1 JHAF CN1C(=O)N(c2nccc(C(F)(F)F)n2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95553098 ILVTZSFQXZWKGF-NSHDSACASA-N 481.784 3.724 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C)C[C@H]1C 95692029 ZWOJFBYNCHARNU-IEGUWTFLSA-N 460.619 3.577 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C 95692227 LPOPNFSKLDAMKV-GCKMJXCFSA-N 485.547 3.794 0 1 JHAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95852463 KNPSDLIHJHZPLR-AVYPCKFXSA-N 494.514 3.789 0 1 JHAF CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1 95888119 SIQGFWDHRBUIBZ-NWSQWKLXSA-N 480.565 3.546 0 1 JHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(CN4CC(F)C4)c3)c2)c2cncnc21 169707824 HFFLKQOXEPDNFM-UHFFFAOYSA-N 486.551 3.973 0 1 JHAF COCCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216203104 XCHVIPMHPVZVRU-UHFFFAOYSA-N 459.967 3.780 0 1 JHAF C[C@]1(CO)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)C1 255201171 BWUHBYAUQSZOCK-YAHYATPASA-N 476.698 3.809 0 1 JHAF CN1CCC[C@@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 299879584 KXRHDPSSOMLACN-QUCCMNQESA-N 494.573 3.697 0 1 JHAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586957900 FIZHBKMEWGRBDX-HNNXBMFYSA-N 464.263 3.813 0 1 JHAF O=C(CCN1C(=O)c2ccccc2C1=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988872 YRPIYHINTFDBNW-UHFFFAOYSA-N 462.461 3.950 0 1 JHAF CN1CCN(c2ccc3nc([C@@H](N)Cc4c[nH]c5cc(Br)ccc45)[nH]c3c2)CC1 587000351 IYMRSJWGUMUOCM-SFHVURJKSA-N 453.388 3.801 0 1 JHAF CCOC(=O)[C@]1(c2cc(OC)c(OC)cc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413792 QJFORUVOKVFECL-JLCFBVMHSA-N 477.307 3.681 0 1 JHAF CCOC(=O)COc1cc2c(cc1[C@@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)OCO2 587612516 VOBNCRSJXOTRFV-DHLKQENFSA-N 464.426 3.766 0 1 JHAF CCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587741525 HRMIUXKXACATJX-MPKWNAGQSA-N 455.368 3.720 0 1 JHAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587963606 PBAOPOWKIIIOCQ-QUCCMNQESA-N 459.594 3.720 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@]2(C[C@@H]1C(=O)O)NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962950956 FOSAIQLLXUUCPU-OPAMFIHVSA-N 470.488 3.646 0 1 JHAF COc1ccc2c(c1OC)[C@@](C)(C(C)(OC)OC)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808283 QGQYUTDTWFYPMP-VWLOTQADSA-N 466.534 3.677 0 1 JHAF O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2C[C@H]3C[C@H]3C2)cn1 1772602008 SGSIUCNJMVKMOM-IYBDPMFKSA-N 499.604 3.903 0 1 JHAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C[C@H](OC)[C@H]1OC(=O)C=CC(C)=C[C@@H](CO)CCO 2356738837 CTYSSUKGCUCOSS-IRMULARKSA-N 466.615 3.741 0 1 JHAF COc1cc(C[C@H](CO)C(=O)C[C@@H](O)[C@H](Cc2ccccc2)Cc2ccc(O)c(OC)c2)ccc1O 2356770596 CIMJVHZHOTUCEB-JQYIIUTOSA-N 494.584 3.688 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1 770407 OELHOIXIONPMJT-AZGAKELHSA-N 465.594 3.749 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1 773111 AZCSQZJFFDHVSN-AHWVRZQESA-N 474.561 3.760 0 1 JHAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 4039172 RCMBFZWLFXQLHE-PXJZQJOASA-N 498.627 3.960 0 1 JHAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)cc1OC 4296526 YSQSNZCLUYMCSF-FYYLOGMGSA-N 459.974 3.907 0 1 JHAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCOCC2)C(=O)O)cc1 13445359 CXISPJSWRIJOBE-QHCPKHFHSA-N 460.530 3.618 0 1 JHAF O=C(NCCCN1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 20662991 QZQLEANQQGHJHV-AEFFLSMTSA-N 471.911 3.649 0 1 JHAF CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N3CCC(C(=O)OC)CC3)[C@H](CC)C2)c1 25430048 ODZPWZHPCJOFHO-QUCCMNQESA-N 487.597 3.545 0 1 JHAF biogenic CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2C(=O)CCN2c2ccccc2)CC1 27985615 MVPGHNCKEQPEBZ-UHFFFAOYSA-N 464.610 3.565 0 1 JHAF CC(C)c1cccc(OC(C)(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)c1 28351557 PDSAFCAUZCVYEJ-SANMLTNESA-N 495.664 3.533 0 1 JHAF N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccc(Cl)c(Cl)c1 28823764 LEVQUAMFJJJRCG-UGSOOPFHSA-N 477.323 3.807 0 1 JHAF N=C(N)NCCC[C@@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCc1ccc(C(F)(F)F)cc1 38149861 PIXYFAUZUIVJDQ-OAQYLSRUSA-N 485.510 3.537 0 1 JHAF O=C1CC[C@](c2cccc(C(=O)O)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 40865798 GQMXJQWDXBFCHC-XMMPIXPASA-N 485.378 3.734 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccccc2Cl)CC1 40950391 BMOODWZWOWBVJA-UHFFFAOYSA-N 480.392 3.564 0 1 JHAF O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCCn2ccnc2)c2ccccc12 43021460 INUBHWSBTITUPW-UHFFFAOYSA-N 450.502 3.693 0 1 JHAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1c(F)cccc1F)C3 82196275 OFINYYUSAOUOAQ-UHFFFAOYSA-N 468.426 3.962 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H]2CCCC[C@H]2N3)cc1 82205789 BGXCEGWDAPLGOM-FGZHOGPDSA-N 477.540 3.677 0 1 JHAF COc1ccc(S(=O)(=O)n2ccc3cc(Br)ccc32)cc1NC1CCNCC1 95564889 PPVLVFAETPMXHO-UHFFFAOYSA-N 464.385 3.813 0 1 JHAF O=S(=O)(NC1CCN(Cc2cccc(OCCO)c2)CC1)c1cc(C(F)(F)F)ccc1Cl 95783827 QHRDVZAVXPBGLB-UHFFFAOYSA-N 492.947 3.673 0 1 JHAF CNC[C@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95855370 KNPSDLIHJHZPLR-AUSJPIAWSA-N 494.514 3.789 0 1 JHAF CCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N[C@@H](C)c1ccccc1 95879430 ODECSCNVCNFLFI-ZYRCHBAXSA-N 475.564 3.515 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H]1CO2 95891706 DKHCSRIUGWHVRO-YIOTYYGMSA-N 493.604 3.929 0 1 JHAF Cc1c(S(=O)(=O)N[C@H]2CCN(Cc3cc4c[nH]ccc-4n3)C2=O)sc2ccc(Cl)cc12 100754527 PRAZVSOSJRHUHL-SFHVURJKSA-N 474.995 3.770 0 1 JHAF CCCCCC[C@@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CC=CN1C(=O)c1ccccc1O 103230330 HDPPSWUQDQXSJU-IEIRFRATSA-N 474.598 3.799 0 1 JHAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2ccccc2)C(C)C)ccc1OC 137621956 HEBOCTIWHACMIH-JYFHCDHNSA-N 470.610 3.766 0 1 JHAF CCS(=O)(=O)[C@@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccccc3)cc2s1 144059872 RTIBNMQBMUCMJE-IBGZPJMESA-N 474.539 3.586 0 1 JHAF Nc1ccc(C2CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)nc1 149124806 FUAYIRBDAPBFDO-UHFFFAOYSA-N 499.541 3.565 0 1 JHAF COc1cccc(OC[C@H](O)CO)c1[C@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 166833831 GPIFOPRXLUCGFP-SJLPKXTDSA-N 469.456 3.580 0 1 JHAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695699 PNGWRFAKPYKBPW-PKTZIBPZSA-N 462.502 3.865 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C(=O)c3ccc(F)cc3)CC2)n1 222661482 GOHZMZKVWNNQKY-OXJNMPFZSA-N 455.534 3.950 0 1 JHAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 231378748 AGZRDPDZMSBSMV-DKZVUGQWSA-N 483.519 3.987 0 1 JHAF CC(C)CN([C@H](C)C(=O)N[C@H](CN1CCCC1)c1ccccc1)S(=O)(=O)Cc1ccccc1 253685677 ZIHKNZYAUAFXPH-RCZVLFRGSA-N 471.667 3.816 0 1 JHAF CS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960677 NSPALHISOCQUHV-NQERJWCQSA-N 459.593 3.661 0 1 JHAF Cc1c(-c2nc3cc(I)cnc3[nH]2)nnn1Cc1ccc(Cl)cc1 587074739 WTLRTFIMXAUEBK-UHFFFAOYSA-N 450.671 3.831 0 1 JHAF CS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587141637 XXRUYYUJGPZGFT-UHFFFAOYSA-N 463.487 3.712 0 1 JHAF O=C(c1ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1)N1CCN(CCO)CC1 587148372 BZVAGSHJRIYCQO-VWLOTQADSA-N 473.552 3.654 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1c(C)nn([C@H]3CCS(=O)(=O)C3)c1N1CCCCC1)CC2=O 587493029 PTTTWFAVNNYEAQ-JTSKRJEESA-N 487.622 3.906 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599891 IQWNCIRINIQXHY-ATIYNZHBSA-N 462.454 3.780 0 1 JHAF COc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCCN1CCN(C)CC1 587766469 NICLJAIMUIEISR-WAIKUNEKSA-N 492.433 3.847 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN3CCN(C)CC3)cc2)N1 587766879 OSGAFWCKMOSDGK-MWTRTKDXSA-N 462.407 3.838 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)cc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587808910 RIKMBGKQZFWXDP-GTJPDFRWSA-N 452.320 3.946 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2c[nH]c3ccccc23)N1 587851050 UQPWZBSJYCBUDN-ODXCJYRJSA-N 451.361 3.892 0 1 JHAF COc1cc2c(cc1OC)[C@](CSC1=NNC3=NCCCN31)(c1cccs1)N(C)[C@H](C)C2 962623445 KIKSLRBOIUESMC-IQMFZBJNSA-N 471.652 3.554 0 1 JHAF CS(=O)(=O)C[C@]1(c2ccccc2F)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962632377 FNPYTLKYWUQWKK-ATIYNZHBSA-N 450.579 3.861 0 1 JHAF CC(C)(C)OC(=O)N1CCN(CCOc2cccc([C@@H]3NCCc4c(C(=O)O)cccc43)c2)CC1 963130469 JBTPUJVSPPFELX-DEOSSOPVSA-N 481.593 3.551 0 1 JHAF CC(=O)Oc1cccc([C@@]2(c3cccc(F)c3F)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963506116 FNIJLKPWLUMACA-OFVILXPXSA-N 453.441 3.795 0 1 JHAF C[C@H](Oc1ccc(F)cc1)[C@@]1(C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963700959 HCOKWZIZTCNDNV-HPYIYARJSA-N 492.547 3.622 0 1 JHAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2ccc([C@H]3CCCCO3)o2)N1 963733071 WMYJTVVPJYXGRY-OHTANWTRSA-N 490.556 3.643 0 1 JHAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@H]2Cc2cnn(-c3ccc(F)cn3)c2)c1 1772571483 XREXIMFORJAGEV-QHCPKHFHSA-N 458.497 3.603 0 1 JHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3nc(C(C)(C)C)nn3C)c2)c2cnccc21 1772653075 ZQYZXXXVPKQEQP-UHFFFAOYSA-N 459.554 3.850 0 1 JHAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OCC(F)F)c2cn1)c1ccc(F)cc1 1772654641 FFNJGZXAAWOEEY-INIZCTEOSA-N 466.420 3.544 0 1 JHAF CN1Cc2c(C3=CCN(CC(=O)N(C)C4CC(O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)c(F)cc21 1772657643 YCZIRHQPBQMEAP-UHFFFAOYSA-N 493.558 3.529 0 1 JHAF O=C(OCC1=C[C@H]2Oc3ccccc3C[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 1857543328 OSZUQNARCZZEGK-VNSJUHMKSA-N 456.494 3.990 0 1 JHAF O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2o1 1857548180 CSGJMLCZAJLFNE-RLCVKPOZSA-N 486.568 3.501 0 1 JHAF COC(=O)c1ccc(S(=O)(=O)c2ccccc2-c2cn(-c3c(OC)cccc3OC)nn2)cc1 1857580243 CLRSBTMCJZKXBW-UHFFFAOYSA-N 479.514 3.571 0 1 JHAF C[C@H]([C@@H]1CS[C@H]([C@H]2CSC(c3ccccc3O)=N2)N1)C(C)(C)C1=N[C@](C)(C(=O)O)CS1 2356308373 PHMUZYMDFNDBMZ-VTCVJBQDSA-N 479.693 3.936 0 1 JHAF CC(=O)O[C@H]1C[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]2[C@H](OC(C)=O)[C@@H]2[C@@H](O)CC(C)=C1C2(C)C 2356420528 DRUDFVNYDQVNSU-RJBBDYNASA-N 450.572 3.715 0 1 JHAF COc1ncccc1CN(Cc1cccnc1OC)C[C@@H]1COCc2nc3ccc(C)cc3n21 2356450140 JGTSVMNAJRXPQW-OAQYLSRUSA-N 459.550 3.926 0 1 JHAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc(OCC=C(C)CC=CC(C)(C)O)cc3O[C@@H]1CO2 2356587012 VXBXQMZYISYYKS-LEAFIULHSA-N 496.556 3.970 0 1 JHAF CC=C(CO)C(=O)OC[C@@H](CC=Cc1ccc(OC)c(OC)c1)[C@@H](O)c1ccc(OC)c(OC)c1 2356767460 BQQFAOMDYVWPBU-RLWLMLJZSA-N 486.561 3.956 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61905565 RZFPPEHDLUUKBG-IBGZPJMESA-N 475.781 3.685 0 3 JHAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)NCCC(C)C 203455850 TXJCGWWFHJXJIQ-LVXARBLLSA-N 456.583 3.823 0 3 JHAF COc1ccc(CCN[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1OC 771266 RAVFYRFADJUIMN-JOCHJYFZSA-N 468.594 3.735 0 1 JHAF O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9371571 ODHWIINRWVDZGA-NLZGTENKSA-N 450.922 3.931 0 1 JHAF O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NCc1ccco1 9616533 YJYUUIAWXHGKLV-UHFFFAOYSA-N 451.910 3.555 0 1 JHAF Nc1nc(NC[C@H]2CCCN2Cc2cc(C(F)(F)F)ccc2F)nc2nc(-c3ccco3)nn12 13612497 SKQWIDSOQCUSOL-CQSZACIVSA-N 476.438 3.596 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4cccc5ccccc45)CC3)[C@@H]1CO2 22930635 JNMSRIDVZNTYJE-HOFKKMOUSA-N 473.573 3.786 0 1 JHAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H](n3cc(-c4ccccc4)nn3)CO[C@H]21 25418094 DLYTUTQYGWRUSC-YRPNKDGESA-N 460.412 3.920 0 1 JHAF biogenic CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 27411349 XKUVIMUEIJTDOA-HJOGWXRNSA-N 468.594 3.691 0 1 JHAF CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CN)c1=O 29222884 JMZDSKBEQJZIKP-UHFFFAOYSA-N 460.317 3.589 0 1 JHAF O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 40504425 MHWRNHDYPCHFDB-UHFFFAOYSA-N 469.994 3.540 0 1 JHAF CS(=O)(=O)c1ccc(-c2noc(C3CCN(C(=O)N[C@H]4C[C@H]4c4ccccc4)CC3)n2)cc1 43059732 PPZAIZWNHZKGPM-SFTDATJTSA-N 466.563 3.585 0 1 JHAF O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(CCO)CC1 49068182 VVLODOPNAHKFPY-UHFFFAOYSA-N 450.352 3.761 0 1 JHAF COCCN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2 64528038 SBGCOTWVZIWEKM-UHFFFAOYSA-N 476.942 3.790 0 1 JHAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1 72317907 RFSXTWRAEJMNPX-JWQCQUIFSA-N 474.623 3.675 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CCN(CC2CCCC2)CC1 95666198 GREUTJCSIJZDJQ-DEOSSOPVSA-N 465.638 3.996 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 95888684 SDSAGCWMRFKOFQ-UNWVZKJWSA-N 471.598 3.502 0 1 JHAF C[C@@]1(C(=O)Cc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177854 KGUZSKWABLDFEQ-DEOSSOPVSA-N 460.517 3.778 0 1 JHAF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCN(C(=O)c2ccco2)CC1 103199141 YYVUXFWALMISSL-CMDGGOBGSA-N 453.502 3.525 0 1 JHAF O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147744445 UPKMERWQQHPRMB-GRGXKFILSA-N 493.604 3.574 0 1 JHAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NCC(C)C)cn3)[C@H](C)C2)c1C 201144970 KNIRQAJTBSVZFK-LJQANCHMSA-N 473.625 3.575 0 1 JHAF O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@H]1CCCN1C(=O)c1ccccc1 212083238 HCIIIHBTLQASRG-XMMPIXPASA-N 469.029 3.663 0 1 JHAF in-vitro COc1cc2c(c(OC)c1)[C@]1(O)[C@H](O)C[C@@H](c3ccccc3)[C@]1(c1ccc(OC)c(OC)c1)C2 238765546 XIIWVZRHQQMJBE-JLGHAOBZSA-N 462.542 3.951 0 1 JHAF C[C@H]1[C@H](C)C[C@H](O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255250618 OAZPHBHGMIFFPS-VYHNZCAISA-N 490.725 3.910 0 1 JHAF N[C@@H](CC(=O)N1[C@H](CNC(=O)C2CCCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F 299836178 MTZIJSWPIYVOMC-FAODYONGSA-N 465.560 3.830 0 1 JHAF COc1ccc(OC)c(S(=O)(=O)N(C)c2ccc3[nH]c(-c4n[nH]c5ccccc45)cc3n2)c1 299854863 AMTHDJUVVNHYRE-UHFFFAOYSA-N 463.519 3.949 0 1 JHAF CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(C(F)(F)F)cc21 299872033 ZTHHRTTWQRBLOV-UHFFFAOYSA-N 469.467 3.992 0 1 JHAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CN(CC(=O)N5CCC[C@H]5CO)C[C@H]4C3)cc12 473145515 WIEDXTFTBPGHBX-ZVDOUQERSA-N 490.579 3.696 0 1 JHAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 586923068 XNOPYWOSYWJQEX-UHFFFAOYSA-N 471.560 3.833 0 1 JHAF CC(C)Oc1cc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2cc1Br 586954771 GSVJBANQGUJQKI-UHFFFAOYSA-N 479.400 3.680 0 1 JHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(S(=O)(=O)O)cc4[nH]3)CC2)cc1 586955259 NYPOIYYBPNWDJX-UHFFFAOYSA-N 463.581 3.501 0 1 JHAF COC(=O)c1cc2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)[nH]c2cc1OC 587006133 IFPLZHQSAKYHGK-UHFFFAOYSA-N 468.307 3.998 0 1 JHAF N[C@@H](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(Br)cc1F 587144879 QKLVHSRIHPZGFO-HNNXBMFYSA-N 457.307 3.766 0 1 JHAF COC1CC(C)(C)N(CCOC(=O)Cc2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)C(C)(C)C1 587650628 AKDPULGWCREYGR-UHFFFAOYSA-N 464.628 3.634 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587760816 LIVVCCWIMRTZDN-PIFXAOAFSA-N 475.358 3.539 0 1 JHAF NS(=O)(=O)c1ccc2c(c1)CCC[C@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962635112 ILLWGEYLVRFJOD-KCWPFWIISA-N 459.615 3.661 0 1 JHAF CCOC(=O)CCCC[C@@]1(c2ccc(OCCOC)cc2)NCCc2c(C(=O)O)cccc21 963126635 WGWSAVNMMNVPDT-SANMLTNESA-N 455.551 3.923 0 1 JHAF COCCN1CCc2[nH]nc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)c2C1 1772577432 GJTXRBIAOKTGFT-UHFFFAOYSA-N 472.458 3.731 0 1 JHAF CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OCC=Cc4ccccc4)[C@]12C)[C@@H]3OC(C)=O 2356337003 PRXSAUGKOVQAPK-YFGLJHDGSA-N 486.605 3.923 0 1 JHAF CCCC(=O)O[C@]1(C)CCC(=O)[C@H](C)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@@H]21 2356463980 UAWCHAMWSBSOGM-MMSPEVHVSA-N 466.615 3.836 0 1 JHAF C[C@@H]1CC[C@]2(C(=O)O)C[C@]3(C)C(=CC[C@@H]4[C@]3(C)C[C@H](O)[C@@]3(O)[C@@]4(C)CC[C@@H](O)[C@@]3(C)CO)[C@H]2[C@@H]1C 2356686715 PXTIIUMXCZPMLL-PJFUYLBYSA-N 490.681 3.758 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNS(=O)(=O)C(C)C)C=C2C)cc1 2356865484 WLLFATIQJPZEKU-QZNHQXDQSA-N 450.645 3.884 0 1 JHAF COc1ccc([C@@H](CC(=O)O)[C@@H]2N(O)C(C)=C(C)N2Cc2ccc3c(c2)OCO3)cc1OC 2356872521 YZSWTYRYHHDTJU-KOSHJBKYSA-N 456.495 3.775 0 1 JHAF Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3cccs3)n2)[C@@H](C(=O)NC2CC2)c2ccc(C)o2)c1 1337558 YXKGLAYBCXZTOW-HSZRJFAPSA-N 490.589 3.973 0 3 JHAF C(=C/c1ccccc1)\CN1CCN([C@@H](c2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 72121416 OSTBJYKDPYQJOU-WBYFNBFHSA-N 494.599 3.854 0 3 JHAF COc1ccc(/C=C/C(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)c3cccs3)C2)cc1 12023724 IVYHGTSLTPYRHH-JXMROGBWSA-N 483.615 3.537 0 1 JHAF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)C2=CC[C@@H](C3=CCNC3=O)[C@]21C 14824658 QJFDATLJUPEHJF-GGQDUNTLSA-N 467.606 3.505 0 1 JHAF biogenic Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(C)c1 16031446 MSUUEVOEKYECHJ-GIFXNVAJSA-N 484.600 3.844 0 1 JHAF biogenic CCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CCl)[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 26980108 RSPFLGNSMJQHEG-RRXMKKKLSA-N 482.976 3.989 0 1 JHAF O=C(CNC(=O)C(F)(F)[C@H](O)c1ccccn1)N1Cc2ccccc2Oc2ccc(Cl)cc21 27656845 CIGZDBFCDJIBGZ-OAQYLSRUSA-N 473.863 3.859 0 1 JHAF CC(C)(C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccc[n+]([O-])c1 27999910 SNYWYEYCQBGNEX-VWLOTQADSA-N 477.008 3.678 0 1 JHAF Nc1cc(N2CCN3[C@@H](CCC[C@@H]3COc3ccc4[nH]ccc4c3)C2)nc2nc(-c3ccco3)nn12 28635719 PQULNQNPBSSWGR-RBUKOAKNSA-N 484.564 3.570 0 1 JHAF CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 28817814 WUTCDIFLPLKLBC-CLJLJLNGSA-N 493.648 3.958 0 1 JHAF CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC 43073385 DYKJZIGXLIOJIF-GLCJEOIMSA-N 472.549 3.677 0 1 JHAF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2)C[C@H]2C[C@@H]1C2(C)C 82132682 VFFYAGUIWCGPCJ-LBDLUNCWSA-N 461.610 3.646 0 1 JHAF Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)CN1CCNCC1)c1cccc(F)c1 95578538 OCLNZJOKZIOWHR-AREMUKBSSA-N 466.601 3.563 0 1 JHAF Cc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1 95590540 WWDISNGETCKXKD-UHFFFAOYSA-N 461.543 3.977 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1cccnc1 95700011 BCBYIZZMLGEEKG-YPCDYVTLSA-N 495.645 3.649 0 1 JHAF COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(Br)cn2)s1 96908538 NSBPHNYBXSGJME-UHFFFAOYSA-N 480.369 3.687 0 1 JHAF CCNCc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)c(C)c1 169711415 DEDPMRSYOQHWPZ-UHFFFAOYSA-N 470.367 3.886 0 1 JHAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(F)c1 201504999 GJBUNTXVUMKFQT-HYVJGQCMSA-N 486.588 3.730 0 1 JHAF CN(Cc1nnnn1C1CCN(Cc2ccc(-n3ccnc3)cc2)CC1)c1ccc(F)cc1F 230562927 ZIVZUVKIMJEUFS-UHFFFAOYSA-N 464.524 3.611 0 1 JHAF O=C1C(=O)N(C[C@H](CO)NCCCNc2ccnc3cc(Cl)ccc23)c2ccc(Cl)cc21 299834244 RFGCFWKWESBXOY-MRXNPFEDSA-N 473.360 3.524 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(OC)ncc2[nH]1 587788266 ULSNAMDJWKUWIJ-UHFFFAOYSA-N 451.435 3.941 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)NCCC(=O)O)(c2cccs2)N1 587846867 JBFYLTKQKWSNRW-YUNKPMOVSA-N 469.376 3.799 0 1 JHAF O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccc(-n3ccnc3)nn2)cc1 653762244 MCXCRPGSSRXNSR-UHFFFAOYSA-N 464.485 3.983 0 1 JHAF C=CC(=O)N1CCN(c2ncnc(NCC)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1 653830101 HFXRNXKXJBDAEP-UHFFFAOYSA-N 457.534 3.766 0 1 JHAF CCCCCNC(=O)c1ccc2c(=O)c(O)c(-c3ccc(N4CCCCC4)c(C(N)=O)c3)[nH]c2c1 1772612802 BGBIJENWTOVPPV-UHFFFAOYSA-N 476.577 3.910 0 1 JHAF CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@@H]1O)CO2 2356413500 YZSHRIDQLYHLRR-SYUUKGODSA-N 455.551 3.520 0 1 JHAF COc1ccc(NC(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)cc1 2356811937 BHAFWUGABMYRNG-AKHDSKFASA-N 481.427 3.619 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)c1ccccc1CCc1ccccc1 61907719 WDNOZSQMIXSLAE-SANMLTNESA-N 480.561 3.721 0 3 JHAF COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cccc(Cl)c3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12 102384616 QMBASYLCRSRXFQ-BILGYAHESA-N 482.964 3.699 0 3 JHAF O=C(Nc1ccc(-n2ccnc2)cc1)C1=CN2CCN(Cc3ccccc3C(F)(F)F)C(=O)N=C2O1 205207531 MVCYXCBTBJYTCO-UHFFFAOYSA-N 496.449 3.995 0 3 JHAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4153178 RZXBGUDLFRZMQZ-AOYPEHQESA-N 479.577 3.705 0 1 JHAF Cc1nnc2n1[C@@H]1SC(CCC(=O)N3CCOCC3)=C[C@@H]1C(c1ccccc1Cl)=NC2 11616435 CGVNVYILLVDSGT-VGOFRKELSA-N 457.987 3.627 0 1 JHAF in-man Cc1c(CC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 15956354 LKUCMBCSRHWARF-QGZVFWFLSA-N 461.923 3.506 0 1 JHAF biogenic O=C1C2=NCC3(CCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 35952604 UZEROXNUFUQZOR-SFHVURJKSA-N 465.575 3.504 0 1 JHAF c1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCCN(C3CCC3)CC2)cc1 58580909 UTIJHHOMFKBSQD-SANMLTNESA-N 453.594 3.919 0 1 JHAF C[C@@H]([C@H]1CS[C@H]([C@@H]2CSC(c3ccccc3O)=N2)N1)C(C)(C)C1=N[C@@](C)(C(=O)O)CS1 59206756 PHMUZYMDFNDBMZ-LPKJBVRMSA-N 479.693 3.936 0 1 JHAF in-vitro COC(=O)c1coc(CN2CCN(C(=O)C[C@@H](c3ccc(F)cc3)c3cccc(F)c3)CC2)n1 66262411 IUYJNOJEGVYBON-NRFANRHFSA-N 469.488 3.606 0 1 JHAF O=C(N[C@@H](CCc1ccccc1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1 70460263 DRDOSFIEPAILBU-OALUTQOASA-N 474.355 3.528 0 1 JHAF COc1cc(N2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1 72179887 FQUQLTHTCSOGBY-LJQANCHMSA-N 488.592 3.660 0 1 JHAF COCCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 82180622 JYMYNNZLZAIFSF-QFIPXVFZSA-N 457.615 3.582 0 1 JHAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](Cc1ccccc1)N2 82205495 LHAPQKBKCXJYFF-QHCPKHFHSA-N 498.583 3.613 0 1 JHAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@@H](c1ccccc1)CN2 82209127 NVXWRPQMDLCCLG-JOCHJYFZSA-N 458.493 3.530 0 1 JHAF O=C(C[C@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675407 OVKJLPKMZNQLNH-CYXNTTPDSA-N 479.621 3.583 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccncc1 95701216 PLEKMPAXHSMPRR-DFIYOIEZSA-N 485.650 3.550 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)CC1CC1 95859494 AIHAJDLDDMXWEZ-CEYNDMKZSA-N 471.642 3.767 0 1 JHAF COC(=O)c1ccc(CNC(=O)COC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc1 100591940 IMLCPBKHBVXOKH-PQJGELLGSA-N 478.383 3.757 0 1 JHAF Cn1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CN1CCCC1 101500493 QRDRCIWCMVIMHC-UDKICSLYSA-N 474.613 3.580 0 1 JHAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)NCC(C)C 103216118 CSJIXXKTZGEQLZ-BUHFOSPRSA-N 454.567 3.833 0 1 JHAF Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3cccc(CNC(=O)OC(C)(C)C)c3)C2=O)cn1 115732832 WJVPFSBGCICRHF-UHFFFAOYSA-N 494.552 3.530 0 1 JHAF C[C@H]1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)C[C@H](C)N1 117730003 PWBODTNILUJYGE-IRXDYDNUSA-N 462.602 3.573 0 1 JHAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCC3CCCC3)CC2)C1 118805442 YVEHYEHIMAWATH-UHFFFAOYSA-N 488.596 3.537 0 1 JHAF CS(=O)(=O)N1Cc2cc(-c3cccnc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1 261163865 RISGGZVWVXRFHC-RUZDIDTESA-N 473.602 3.865 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299883572 ROGYXXKCSFPDHN-SMLMHYQGSA-N 499.652 3.697 0 1 JHAF CC(C)(C)OC(=O)N[C@]1(c2nc3nc(Br)c[nH]c-3n2)[C@H]2CCCO[C@@H]2C1(C)C 587238660 FRJSYDISCIUNOI-DKHZXNSXSA-N 452.353 3.622 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@]4(N)CCc5cc(OC)ccc5C4)[nH]c3c2)cc1 587247701 XMOVPSQYPNWFKQ-RUZDIDTESA-N 478.574 3.724 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(-c3ccc(Cl)cc3)c2N)N1 587696378 KFJMOILWYFRXPD-HUTHGQBESA-N 479.737 3.699 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)C(F)(F)F)/C2=C/N(C)C)N1 587709068 HRMGBJZHUWWTMS-LOROLFFSSA-N 450.274 3.515 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(c2ccc(I)cc2)N1 587737387 FEWWMBBHWTUEQS-BMLIUANNSA-N 476.127 3.963 0 1 JHAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCN1CCOCC1 587774434 NOOJCFOOGMVHJU-NPMXOYFQSA-N 479.390 3.931 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cccc(C(N)=O)c2[nH]1 587787115 KRPBUTIQAHFVQC-UHFFFAOYSA-N 463.446 3.636 0 1 JHAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3cccc(Cl)c3)(c3ccccc3Cl)N2C(=O)[C@@H]2CCCN12 963220134 MFEPVZIPPBJJEM-SKPFHBQLSA-N 467.356 3.766 0 1 JHAF CC(C)Oc1ccccc1OCCN1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1 1772624418 HUXFPTBPWANEKQ-UHFFFAOYSA-N 450.576 3.682 0 1 JHAF COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(C)(C)C)C4)c1 1857574661 SGEDKVGYMLOFQQ-UHFFFAOYSA-N 455.580 3.649 0 1 JHAF C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1 1857602641 XQFCVVDSLRDCHM-LJQANCHMSA-N 466.900 3.580 0 1 JHAF Cc1ccccc1CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1857629258 MECJPFKFPBEDHY-OAQYLSRUSA-N 450.922 3.943 0 1 JHAF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C=C[C@@H](O)C(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356466590 MCEHIUSRVOSOFI-SUWBPDFFSA-N 462.671 3.726 0 1 JHAF CC(=O)OCC1=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC1 2356510086 NESDQNZSMCVXPS-VEGWMBEDSA-N 474.550 3.738 0 1 JHAF CC1=C[C@H]([C@@H]2Oc3cc4c(c5c3[C@H](CC5)[C@@H]2C)CC[C@@H]2C(C)(C)O[C@H]3CC(=O)O[C@]32C4)OC1=O 2356606450 QFKYMFWLPPOWOB-TXZGDYAVSA-N 464.558 3.953 0 1 JHAF CC(=O)O[C@@H]1C(C)=C[C@H](C)[C@H](O)[C@H](C)[C@H](C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)C=C[C@H]1C 2356822296 FUALMIPJEAZTMJ-JYLYEVRHSA-N 485.621 3.705 0 1 JHAF Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(C(C)C)cc1 8671694 GKKPXKNQMPZHPI-UHFFFAOYSA-N 480.634 3.941 0 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451.479 3.559 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c12 586954230 DZEGDNDEFWGFGF-UHFFFAOYSA-N 498.630 3.535 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc(Br)cc3)CC1)O2 587408017 DEDZNMMKXLOKQM-UHFFFAOYSA-N 465.369 3.528 0 1 JHAF CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587527778 UUDAVWVEEOTGHA-HSZRJFAPSA-N 472.589 3.730 0 1 JHAF Cc1nn(CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1Br 587653107 CQLLVUBADZXPSV-UHFFFAOYSA-N 459.250 3.950 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3nnc(-c4ccccc4)n3)c(=O)c3ccccc23)c(O)c1 587667731 SCOIUVIYSKIJSO-UHFFFAOYSA-N 495.543 3.609 0 1 JHAF CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587759881 HXHSUCREUZPKCD-ZLOXQWCVSA-N 489.341 3.567 0 1 JHAF CC(C)(C)OC(=O)NCCNC(=O)c1cccc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962707270 IHABBWYEPBRTFS-VQTJNVASSA-N 491.510 3.676 0 1 JHAF C=CN1CC[C@@H]([C@]2(c3ccccn3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C1=O 962950039 DJXZHVVTVGZZGQ-NTKDMRAZSA-N 457.496 3.987 0 1 JHAF CCOC(=O)C[C@]1(C(Cl)(Cl)Cl)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963152990 UYFYOTHYBDFXQK-MGPLVRAMSA-N 487.789 3.908 0 1 JHAF CCN1C=C(C(=O)OC)[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccc(C)nc21 963185608 RRWFWYYJCMZDRF-KSFYIVLOSA-N 495.885 3.802 0 1 JHAF Cc1cc2c(cc1O)[C@@](c1cccc(CN3CCOCC3)c1)(C1CCCCC1)N[C@H](C(=O)O)C2 963558108 ZZLWTQOOZQGAOO-LSYYVWMOSA-N 464.606 3.956 0 1 JHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cc(I)c(OC)c(OC)c1 963635388 MKEGODBDLBIKPV-NSPYISDASA-N 469.319 3.949 0 1 JHAF COCCn1cccc1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963806269 GDNMYGJGZQUECO-AREMUKBSSA-N 487.556 3.990 0 1 JHAF CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)c(Cl)c4)C3)n2)ccc1Cl 1772616406 VSEGGEVHLMDEHS-UHFFFAOYSA-N 463.300 3.688 0 1 JHAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CO1 1857578251 ZRDISNFFMHLYBW-OABGYEMISA-N 466.485 3.966 0 1 JHAF O=C(NCc1ccc(CNS(=O)(=O)c2ccc(CN3CCCC3)cc2)cc1)c1ccc(F)cc1 1857611108 XYZPMMPBMSPPJW-UHFFFAOYSA-N 481.593 3.830 0 1 JHAF COC(=O)c1ccc(C(=O)NC[C@@H](/C=C/c2ccccc2)OC(=O)c2ccc(C(=O)OC)cc2)cc1 1857638665 KMWCEIGFZGPZQX-JPNNDLKFSA-N 487.508 3.929 0 1 JHAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCO[C@@H]2CN(C3CCCC3)C[C@H](N3CCCC3)[C@@H]21 1857757107 ISTHWBPBSVTWJL-ZDXQCDESSA-N 466.453 3.855 0 1 JHAF CC[C@@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)N[C@H](C)CO)cn21 1857770096 AHSNLXFTZYHYRR-YLJYHZDGSA-N 462.546 3.721 0 1 JHAF C[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356288549 GPLMRQAKPOLIOE-XPNTWCBSSA-N 492.569 3.712 0 1 JHAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356313780 ZUQDCPQMIHPZNV-AVKDJGBLSA-N 468.667 3.582 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356565774 KTUQOEPNJJMHIM-AZAQPPMWSA-N 490.637 3.740 0 1 JHAF COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](c4ccco4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)CCC(=O)[C@@]1(C)[C@@H]23 2356597374 FCTJSJIYKJEZPX-CUPBWEKCSA-N 468.546 3.967 0 1 JHAF COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 3978302 CNSUXOYAIZBGRY-DFERKSLOSA-N 472.578 3.948 0 1 JHAF in-vitro COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4055369 MPGAXIGCVWGODQ-UYAOXDASSA-N 462.930 3.610 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1OC 4205252 LCCBHDTUICECIX-ZKYUUJBMSA-N 475.973 3.524 0 1 JHAF O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(Cc2ccc3c(c2)OCO3)C1=O 12358469 DHJJYRJNQKTFND-QHCPKHFHSA-N 461.470 3.806 0 1 JHAF COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-n3cncn3)cc2)cc1 14971421 KOLZVLRWUSMIPM-VWLOTQADSA-N 490.608 3.573 0 1 JHAF N#Cc1cccc(NC(=O)N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccccc4)cc3)C2)c1 15672266 FFCZHOSIKCYWAK-CLJLJLNGSA-N 484.556 3.924 0 1 JHAF biogenic Cc1nn(Cc2ccccc2)c(=O)c2nc(CCCC(=O)O)n3nc(-c4ccccc4)cc3c12 28523417 GYMVWZYQTHZSRE-UHFFFAOYSA-N 453.502 3.870 0 1 JHAF COc1ccc2c(c1OC)C(=O)N(Cc1cc(Cl)ccc1NC(=O)c1ccccn1)C2=O 28948855 SJHOBQFHMCXFIG-UHFFFAOYSA-N 451.866 3.801 0 1 JHAF CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 32016801 PZXGPIODQUWHNC-UHFFFAOYSA-N 459.468 3.884 0 1 JHAF COc1cc2nc(NCCc3ccc(F)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82131086 IAQPGVPLZZFUHQ-GOSISDBHSA-N 453.518 3.521 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCc1cc(OC)ccc1OC 82197740 NSRAPLBDCNVQMH-RHXFRGSASA-N 494.632 3.948 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)c2ccco2)C1 82200391 KBQAEPZUVPZIHL-QZTJIDSGSA-N 454.445 3.894 0 1 JHAF CCOC(=O)C(CCCOc1cccc(OCCN(CC)CC)c1C(=O)CC)C(=O)OCC 95561804 QUFWJNIYBFJRHH-UHFFFAOYSA-N 465.587 3.901 0 1 JHAF CCC(=O)N1CC2(CN(Cc3ccc(Cl)cc3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95864926 ANEXOYYNIWGAAA-NRFANRHFSA-N 453.970 3.869 0 1 JHAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 95887989 SQXWLPKWIVAZPO-BKULYWANSA-N 483.609 3.502 0 1 JHAF CCC[C@]1(O)[C@@H](C)CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H]1C 101337962 XNEKOTVBPQFCOV-AOVYBMMHSA-N 458.553 3.620 0 1 JHAF COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3cc(OCCF)ccc3[nH]2)CC1 103297664 ZYDNGTNCSKSGGI-SNAWJCMRSA-N 466.557 3.633 0 1 JHAF CCN(CC)CCCOc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 113090423 HYMXVFPAMARMDT-RUZDIDTESA-N 495.599 3.670 0 1 JHAF CC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F 147713486 UVRFHLLVIGMMMM-QGZVFWFLSA-N 481.500 3.669 0 1 JHAF COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OCCO 169348254 CSDOJXMHPWNFON-BQYQJAHWSA-N 478.467 3.878 0 1 JHAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccc(F)cc1F 169686027 UPSUPPAKQAXJGI-DXIQSLLYSA-N 457.477 3.877 0 1 JHAF COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@@](C)(O)CO 203822913 DISVWPWXNVQDDA-QHCPKHFHSA-N 472.950 3.898 0 1 JHAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC[C@@H](N)C6)cc5c4)n3c2)cn1 205071569 ZTEMQDXNBKSGLA-LJQANCHMSA-N 456.579 3.757 0 1 JHAF CCCC[C@H]([C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C(=O)NC)C(C)(C)C)N(O)C=O 206891298 DXEQPAKDZNVCCX-ZLNRFVROSA-N 455.599 3.682 0 1 JHAF C[C@@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CCN1CC1CC1 219207878 SIMJTPTVYRLFAT-GOSISDBHSA-N 486.624 3.503 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@@H](Oc4cccc(C(F)(F)F)c4)C2)C3=O)cn1 221571558 FNJNJVYJUKUIQM-IEBWSBKVSA-N 472.467 3.817 0 1 JHAF CC(C)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 255219095 IADYMQZFKRTNKH-NXVWEDQMSA-N 450.660 3.560 0 1 JHAF Cc1c(I)cnn1C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569874 NBYIDLOEIUYGDN-PXNSSMCTSA-N 476.270 3.922 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587725673 RDLBGVGVNSNOPC-MQJDWESPSA-N 468.294 3.911 0 1 JHAF O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)n1ccnc1)Cc1ccccc1)c1ccccc1 653697121 QOWSDEVYWMBEAH-UIOOFZCWSA-N 496.567 3.637 0 1 JHAF COc1ccc(/C=C/C(=O)N[C@@H](COC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc1OC 653804946 YRVGBNGITBPHOD-FDGLKFFFSA-N 480.561 3.508 0 1 JHAF CCC(CC)[C@@]1(c2c[nH]c(C(=O)NCc3ccccn3)c2)NCCc2ccc(C(=O)N(C)C)cc21 962932608 SEIDPIFWQPUYEH-NDEPHWFRSA-N 473.621 3.867 0 1 JHAF COc1nc(C2=NOC[C@H]3[C@@H](Oc4ccc(F)cc4C)CCCN23)ccc1-n1cnc(C)c1 1772579125 AJYDCNIIRJYRJE-UNMCSNQZSA-N 451.502 3.636 0 1 JHAF CCOc1ccccc1N1CCN(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 1857578420 NWEUYCGJFOKESD-UHFFFAOYSA-N 457.018 3.600 0 1 JHAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)C[C@H](CN)CC4)[C@@H](C)C1 1857580813 AHULSCWQCPRULT-JKSUJKDBSA-N 458.990 3.645 0 1 JHAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(c2nccs2)CC1 1857751020 BPCIWLGINCOGSS-UHFFFAOYSA-N 467.501 3.623 0 1 JHAF CC(=O)O[C@@H]1CC[C@@H](OC(C)=O)[C@H]2[C@@H]1C1(C=C[C@H]2OC(C)=O)Oc2cccc3cccc(c23)O1 2356585465 RCUVSKATLBDJQO-FQGLAGBGSA-N 466.486 3.698 0 1 JHAF COc1cc2c3c(c1O)[C@]1(CC[C@]4(C[C@@H]1O)NCCc1c4[nH]c4ccccc14)C[C@H]3N(C)CC2 2356787137 UFQGVNJKPJVZKQ-KGEIDKFYSA-N 459.590 3.639 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC 4051056 YBPHZTGROXAWSE-VWNXMTODSA-N 476.529 3.999 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1 4208207 QYFZFQWCJSXFGH-IEIRFRATSA-N 455.942 3.568 0 1 JHAF COc1cc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)cc(OC)c1OC 13755848 JZOSEVWZYDAADR-SFHVURJKSA-N 450.576 3.798 0 1 JHAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@@H]3C[C@@H]2OC(=O)c2ccc(C(F)(F)F)cc2)cc1 13830719 ITGLOEUDWRNRTM-SLFFLAALSA-N 467.465 3.655 0 1 JHAF Fc1cccc(CCN2CCN(C[C@@H](F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 22446360 ZIULJQIKRKMJNZ-QFIPXVFZSA-N 450.537 3.629 0 1 JHAF COc1ccc(-n2nnnc2C(F)(F)F)cc1C1=C[C@]2(CCCN[C@H]2c2ccccc2)OC1 26651202 FCYKYUUVWQMIMP-UNMCSNQZSA-N 457.456 3.967 0 1 JHAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N32)c(OC)c1 26772259 PLQALGLXTNFLJE-ATIYNZHBSA-N 471.513 3.663 0 1 JHAF biogenic CN1CCN(C(=O)OCC[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 28704183 NCESWMNJTFRVFA-HXUWFJFHSA-N 478.014 3.624 0 1 JHAF CC1=C2CC(=O)O[C@H](c3ccoc3)[C@@]2(C)CC[C@@H]1[C@]1(CO)[C@H](CC(=O)O)C(C)(C)O[C@@H]1CC(=O)O 33913804 BQKCYOXFBVKBDA-HEUNOSTNSA-N 490.549 3.722 0 1 JHAF in-vitro COc1oc(=O)c2cc(NC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)ccc2c1Cl 34492442 GCNPIECERCDCIA-IBGZPJMESA-N 478.954 3.705 0 1 JHAF COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)Cc4ccccc4)C[C@H]2N3C)cc(OC)c1OC 40943315 FKUUUFHXKIFGSF-IHSIFAHQSA-N 495.572 3.658 0 1 JHAF COc1ccccc1CNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1 43171435 PLQWTOQXQJAHBY-QHCPKHFHSA-N 493.629 3.502 0 1 JHAF CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@](C)(O)[C@](C)(/C=C/C2=CC(=O)OC2)[C@H]2CCC=C(C)[C@@]21C 49018573 DARAPLZWBKPWQG-GNSXTQCCSA-N 495.572 3.712 0 1 JHAF CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1Cl 72181120 QODFJKVXNMLPOR-UHFFFAOYSA-N 458.327 3.677 0 1 JHAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc(F)cc1)C3 82196277 CYRHQJFHVYDTKI-UHFFFAOYSA-N 450.436 3.823 0 1 JHAF COc1ccc(-c2nc(Nc3cccc(NC(=O)C4CCNCC4)c3)nc3[nH]cnc23)cc1OC 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CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 95887998 RSDXJJMFGLKBGQ-BGWNEDDSSA-N 485.625 3.892 0 1 JHAF O=C(O)COc1ccc(C[C@@H](c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1O 96258588 NEMRHFISKBJTDB-NRFANRHFSA-N 485.493 3.597 0 1 JHAF COc1cc([C@H]2Oc3cc4c(c(O)c3C(=O)[C@@H]2O)CC[C@@](C)(CCCC(C)(C)O)O4)ccc1O 96923997 KWSGAQMDMOUWHH-BFLUCZKCSA-N 472.534 3.809 0 1 JHAF O=C(NC1CCCCC1)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1 96927392 WCWDXNYNPULBGD-UHFFFAOYSA-N 476.647 3.644 0 1 JHAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1OC 114349231 KPFKWRJCTOGYCX-UHFFFAOYSA-N 457.490 3.610 0 1 JHAF C[C@@H](Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116739129 ODGKMAMTCROCJI-CYBMUJFWSA-N 475.467 3.922 0 1 JHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CCC(F)(F)F)cc2[C@@H]1Cc1ccccc1 143483729 XSCRFCULFYNJDN-LEWJYISDSA-N 456.530 3.537 0 1 JHAF Nc1sc(-c2cc(F)ccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CC[C@H](F)[C@H](N)CC1 169699385 MKYDHFFLAJHWFT-JKSUJKDBSA-N 491.543 3.720 0 1 JHAF 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494.883 3.909 0 1 JHAF COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 758512 IJPUKAKGVCEVRB-RBBKRZOGSA-N 452.551 3.647 0 1 JHAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NCC(C)(C)CO)cc1 774216 IZMFLUJCWOIYFK-UHFFFAOYSA-N 470.522 3.791 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1N 791287 REVUSYAQCZWPTG-REWPJTCUSA-N 482.650 3.882 0 1 JHAF COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](C)CN(C)C)cc1OC 4049025 XHIQBEYANAENQO-ZFGLAFRWSA-N 490.398 3.624 0 1 JHAF CCCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2n(CCCC)c1=O 12405399 CEEBLJIHWMIBSN-ZHACJKMWSA-N 456.543 3.683 0 1 JHAF CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3C(=O)c4ccccc4C3=O)co2)CC1 13817446 QUFMDMYSYWGKMF-UHFFFAOYSA-N 460.534 3.580 0 1 JHAF C[C@@H](n1cnc2c(Cl)cc(Cl)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29556813 QSEGFLJVQCSODM-BIBXISHDSA-N 466.275 3.722 0 1 JHAF CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1cc(C)ccc1Cl)C(=O)NCCCCC 40899122 HUSWNRXUNLAXMH-IBGZPJMESA-N 474.067 3.688 0 1 JHAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCc3ccccc3Cl)c2cc1OC 82131416 PYECGGUBJRPRJH-OAHLLOKOSA-N 455.946 3.614 0 1 JHAF Cc1cc(C)cc(Cc2c(I)c(N)nc(=O)n2COCc2ccccc2)c1 84727936 YVSBSDJEVLWCQL-UHFFFAOYSA-N 475.330 3.812 0 1 JHAF Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)CN1CCOCC1)c1cccc(F)c1 95571799 OOHQPVUGCYETJH-AREMUKBSSA-N 467.585 3.990 0 1 JHAF CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)c(Cl)c3)CCCCC2)CC1 95584994 JZSAEDAGEJMPGI-UHFFFAOYSA-N 476.470 3.784 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2OC[C@H](C)NC[C@@H]1C 95688491 IDXVVRWJPVHXLQ-PONJGIIJSA-N 458.534 3.563 0 1 JHAF CCC(=O)N1CC2(C1)CN(Cc1cccc(Cl)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95793781 VUWKYWUHRUIALP-QFIPXVFZSA-N 467.997 3.880 0 1 JHAF CCCN1[C@H](C(=O)N[C@H](C)c2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21 95881574 FDXOBPCLNSDZHU-BZZKEYFGSA-N 489.591 3.905 0 1 JHAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cccc3ccccc23)CC1 104187614 QRLOBNJCSLDYLK-AHKZPQOWSA-N 456.590 3.685 0 1 JHAF O[C@@](CN(Cc1ccc(Br)cc1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F 138502049 KETVEXHHZBYLBN-NRFANRHFSA-N 463.326 3.871 0 1 JHAF CO[C@H]1CNC[C@@H]1NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710662 FREWHVZSTRXUJP-ZJOUEHCJSA-N 451.548 3.718 0 1 JHAF Cc1cc2cc(Nc3nc(=O)n(C[C@H](C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc2o1 200507750 GPQGUBKNQPAVJT-ZDUSSCGKSA-N 468.897 3.626 0 1 JHAF COCc1ccc(COCc2csc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)cc1 202719925 RTIBCEGUDLBWSW-UHFFFAOYSA-N 479.558 3.786 0 1 JHAF Nc1ncc(-c2ccc(S(=O)(=O)N3CCCC34CC4)cc2)cc1-c1ccc2c(c1)CCNC2=O 203853604 ALPPVKBASNNPRP-UHFFFAOYSA-N 474.586 3.601 0 1 JHAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cccc(C(F)(F)F)c2)cn1 221668374 DQWHZZJMALNHIB-PSTGCABASA-N 492.433 3.971 0 1 JHAF Cc1noc(-c2ccccc2C(=O)N2[C@H]3CC[C@H]2[C@H](COc2nccc(C(F)(F)F)n2)C3)n1 226053612 NRZXAIBZAHEFDD-ZQIUZPCESA-N 459.428 3.926 0 1 JHAF CC1=C(c2ccc3nc([C@@H](NS(=O)(=O)c4ccc(Cl)cc4)C(C)C)[nH]c3c2)NNC(=O)C1 586939211 RUZGSPXTVAPTHP-FQEVSTJZSA-N 473.986 3.647 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614652 UDHQPOILIWHSNO-MPKWNAGQSA-N 474.922 3.613 0 1 JHAF O=C(O)CCNC(=O)CC[C@@]1(c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616214 ZDCNDDMVTXAGIQ-QPPBQGQZSA-N 467.499 3.682 0 1 JHAF CCOC(=O)CCC(=O)NC[C@@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587755350 NNXAJXOQRVOOLS-YEJXKQKISA-N 457.384 3.823 0 1 JHAF COc1ccc(Cl)cc1C(=O)N1CCC[C@H](CNC(=O)COc2c(F)c(F)cc(F)c2F)C1 621485966 WLRYINTVJDXMNR-GFCCVEGCSA-N 488.865 3.952 0 1 JHAF C[C@H]1CCCCN1C1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC(F)(F)C3)n2)C1 653685073 WOBGYKRLVNBHKI-AWEZNQCLSA-N 495.525 3.631 0 1 JHAF Cc1ccc2c(c1)[C@]1(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(C(=O)O)=CN2C 963182774 RUTWLBRKTLHKPA-UWJYYQICSA-N 466.843 3.928 0 1 JHAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](CCN2CCOCC2)(c2ccccc2)N1 963192077 ZLHQQAHOOGGCBP-GCJKJVERSA-N 468.903 3.924 0 1 JHAF Cc1nn(C)cc1C(=O)[C@H](C)[C@@]1(c2cn(C)nc2C)c2cccc(Br)c2CCN1C 963269040 DOZLJNQPQPGCDJ-PSLXWICFSA-N 470.415 3.783 0 1 JHAF Nc1ncc(C2CCS(=O)(=O)CC2)cc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1 1772635404 PTAKWOCVJLFYDC-UHFFFAOYSA-N 453.539 3.692 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCC(O)CC3)cc21 1857584424 YBQQMITTWNGHAU-UHFFFAOYSA-N 455.558 3.937 0 1 JHAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3c(C)noc3C)o2)[C@H]1NC(C)=O 1857596834 ZQUKRVSIPSPHDV-XKCSPQBFSA-N 459.543 3.503 0 1 JHAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(OC(F)(F)F)cc5)cc4)c12)COC3 1857619897 YVXJKOAZNBJIBD-UHFFFAOYSA-N 469.423 3.943 0 1 JHAF OC/C=C/c1ccc(O)c(/C=C/[C@@]23CCC(CO)=C[C@H]2c2cc(/C=C/CO)ccc2O[C@H]3O)c1 1857750276 HSTPZCNOYKDQJO-OPEXBBGOSA-N 462.542 3.610 0 1 JHAF CC(=CCCC(C)=CCO[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CCC=C(C)CC[C@H](O)C(C)(C)O 2356334333 DPCUSWYDKNTEFG-FUDKSRODSA-N 498.613 3.943 0 1 JHAF CC1=C(CO)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356438745 QKPKTUVZMMGWLF-VDINIQEHSA-N 472.622 3.625 0 1 JHAF Cc1cccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)c1 61908353 POEHOSLZSKNJFH-JOCHJYFZSA-N 460.983 3.566 0 3 JHAF COc1ccc(-n2nnnc2[C@@H]2c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1 95567667 LTNVPLGLJNAIQB-SANMLTNESA-N 480.572 3.881 0 3 JHAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O 100067723 CNSUXOYAIZBGRY-BUWPMBCASA-N 472.578 3.948 0 3 JHAF in-vitro COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCOC(C)C)CC(=O)N23)c1 15953613 HXSOYPFHHYRPNI-BVAGGSTKSA-N 461.562 3.677 0 1 JHAF biogenic O=C(c1ccco1)N1CCN(C(=O)c2ccc(C[S@](=O)Cc3ccccc3Cl)o2)CC1 20515178 PCLXMKZTAYLSOW-HKBQPEDESA-N 460.939 3.573 0 1 JHAF CSCC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1 25200224 OZVLSKPKAOQXFE-APWZRJJASA-N 477.508 3.777 0 1 JHAF biogenic OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccc(Cl)cc2)ccc1O 49035938 FHBTZIMKHULVJR-DEOSSOPVSA-N 451.991 3.955 0 1 JHAF CCSC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66252610 PYRMJBKFRQRKKS-OSKXVONFSA-N 482.023 3.923 0 1 JHAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cn[nH]c4)c3)c3ccccc23)no1 70461159 CWLPOEXTCYHUIH-UHFFFAOYSA-N 475.530 3.789 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 82075493 WRTSQYHQUFSNHU-BJKOFHAPSA-N 496.567 3.621 0 1 JHAF COc1cc(C(=O)Nc2nc3ccc4nc(NCCO)sc4c3s2)cc(OC)c1OC 96929312 WGOZRNMWSXRRTR-UHFFFAOYSA-N 460.537 3.588 0 1 JHAF COc1ccc(-c2nc3c(c(Nc4cc(F)c(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)cc1F 103260002 HGCRMYVFTFQGBQ-UHFFFAOYSA-N 493.463 3.660 0 1 JHAF CC(=O)Nc1ccc(OC[C@@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1 103286325 DZUIJXAKNAJLGM-IBGZPJMESA-N 452.473 3.947 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@@H]3CC=CCO3)CC2)C1 149132825 HXCUPZUJHMJCIB-NBCNXNJRSA-N 489.542 3.765 0 1 JHAF CC(C)(O)[C@H]1CC[C@H]([C@H]2CC[C@@]3(C)C4=CC[C@@H]5[C@@](C)(C4=CC[C@]23C)[C@@H](O)C[C@H](O)[C@@]5(C)CO)[C@@H]1O 255201016 BUJWEABYUGXDHV-ZLINROKRSA-N 488.709 3.974 0 1 JHAF CCOC(=O)CNc1nc(Nc2ccc(C)cc2)nc(OCc2cc3ccccc3oc2=O)n1 299840031 UWINRTGMJMAIIC-UHFFFAOYSA-N 461.478 3.584 0 1 JHAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cccc(C(N)=O)c3[nH]2)CC1 586927174 VJXXMOSERLWTPX-UHFFFAOYSA-N 484.578 3.502 0 1 JHAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)[C@@H](C)O)cc1 586939991 YRGJUDJWORGYPF-ABKXIKBNSA-N 463.865 3.644 0 1 JHAF COc1cncc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c12 587172380 GXTASSLVVHIBCY-AWEZNQCLSA-N 462.529 3.740 0 1 JHAF OCc1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 587179386 WDOPTWHMTOTLHH-UHFFFAOYSA-N 476.055 3.931 0 1 JHAF COc1cc([C@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(OC)c1OC 587352404 OFELMNAOFQXFOX-BWKNWUBXSA-N 468.433 3.896 0 1 JHAF COC(=O)C[C@]1(c2cccc(I)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426788 FTVDBWUVSOVWPD-FOIQADDNSA-N 464.255 3.506 0 1 JHAF O=C(O)c1cc(O)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cccc(O)c1C2=O 587605964 CGTCIOOHZGREPL-QDPGVEIFSA-N 496.427 3.951 0 1 JHAF COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587760857 MIITYPBTXOGGGT-QVQLBTGDSA-N 489.341 3.528 0 1 JHAF CS(=O)(=O)Nc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)c1 653703207 PVEJYMIAJKGDRP-UHFFFAOYSA-N 480.634 3.544 0 1 JHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(Cl)cc2)(C2C(=O)N(C)C(=O)N(C)C2=O)N1 962949100 PFGRBEZEMHUBFR-PUAOIOHZSA-N 464.953 3.656 0 1 JHAF Cn1cc(I)c([C@]2(C)c3ccsc3CCN2Cc2cccnc2)n1 963005142 HBERDYWKRVORAK-SFHVURJKSA-N 450.349 3.803 0 1 JHAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@@]21NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816626 GAGUOQSPAOHUNB-GDLZYMKVSA-N 497.551 3.766 0 1 JHAF Cc1ccc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN(C)S(=O)(=O)c1ccccc1 1857572350 QJFXAWTUFRGEDO-QFIPXVFZSA-N 478.574 3.704 0 1 JHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC5(CC4)CC5)C3)cc2c1 1857592555 CUGUIJXXMIDHTF-QHCPKHFHSA-N 486.616 3.906 0 1 JHAF COC(=O)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@@H]2[C@@H]2CCCN3CC[C@]4(c5ccccc5N(C(=O)OC)[C@@H]14)[C@H]23 2356774715 CZWDPLOPBQATSN-JKDBEOLZSA-N 450.579 3.829 0 1 JHAF CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1 788588 SODZFUSMKFRHMH-ZEQRLZLVSA-N 462.546 3.837 0 1 JHAF CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)n1ccnn1 3963242 SYXYFNLGUUQTIU-XMMPIXPASA-N 481.547 3.516 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCCC1=O 4153139 YFDVQDSBUWRELC-RSXGOPAZSA-N 479.577 3.705 0 1 JHAF Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@H](CS(=O)(=O)Cc2cccc(C)c2)N3)cc1 8596218 RMVYCXOYFQSQBC-DEOSSOPVSA-N 477.586 3.581 0 1 JHAF CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NC[C@H]3CCCN3CC)c3ccccc3C(=O)N1CC2 9560483 WPBABDSMDSPWSS-LNYUQPRGSA-N 491.632 3.921 0 1 JHAF 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 12661130 WJZAIXAIFJQAJF-HLYGVKPXSA-N 479.664 3.511 0 1 JHAF biogenic Cc1cccc(C)c1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CCN(C)C3)C2)s1 28456774 JJJBNILCGMIDAN-UXHICEINSA-N 454.640 3.934 0 1 JHAF COc1ccc(C(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1 29125323 NGUIRKKSBRTROM-JOCHJYFZSA-N 496.560 3.830 0 1 JHAF COc1ccc(C(=O)Nc2cc(CN3CCNCC3)cc(-c3nc4ncccc4o3)c2)cc1OC 40891685 KWZCBLFOBDESIS-UHFFFAOYSA-N 473.533 3.565 0 1 JHAF Cc1cc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OCCN1CCNCC1 45186519 SWWKZGYTZUWJCW-NRFANRHFSA-N 491.463 3.590 0 1 JHAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccc(C=O)cc5)cc43)cc2)CC1 45498380 VJTNEPSXEDHFKQ-ONUIUJJFSA-N 466.541 3.641 0 1 JHAF CCCCc1cc(C[C@@H]2CNCC[C@@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1 50714506 OUTDLTPCQIFKIW-WOJBJXKFSA-N 479.625 3.682 0 1 JHAF biogenic CN1CCN(Cc2ccc(C(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)cc2)CC1 58563907 XIWBIVHGXQNDRO-UHFFFAOYSA-N 488.632 3.551 0 1 JHAF COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC2CCCC2)c1O 85596676 DRNTXHORVURCTI-VCOUNFBDSA-N 474.550 3.970 0 1 JHAF biogenic,in-vitro CCCNC(=O)N1CC2(CCN(Cc3cccnc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95865772 PLPTXHNGMBOPHL-XMMPIXPASA-N 491.636 3.584 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCC5)CCCCN4[C@H]3CO)cc2)cc1 95873264 UBQMYOICBCQCLI-KWXIBIRDSA-N 475.633 3.607 0 1 JHAF COc1ccc(Cl)cc1C[C@H]1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 96170397 FRZGFOUFNCVCKM-CYBMUJFWSA-N 456.347 3.741 0 1 JHAF COc1ccc(Cc2nc(C)nn2-c2cc([C@@H]3C[C@H]3c3cc4n(n3)CCC4)nc(C)n2)cc1OC 141739996 PHEHYDFIWORXNN-WOJBJXKFSA-N 471.565 3.696 0 1 JHAF CCCS(=O)(=O)N1CC(COc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)C1 143254781 DZEKCFUHRSRYIP-RPWUZVMVSA-N 463.043 3.990 0 1 JHAF NC(=O)[C@H]1CCCN1CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146570450 BASUABXUMPAUIH-OAQYLSRUSA-N 465.623 3.541 0 1 JHAF CC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F 147713261 UVRFHLLVIGMMMM-KRWDZBQOSA-N 481.500 3.669 0 1 JHAF CCCS(=O)(=O)Nc1cc(F)cc(-c2nc(C3CC3)[nH]c2-c2ccnc(N)n2)c1Cl 168887104 BYEHWNZMGUJXQL-UHFFFAOYSA-N 450.927 3.938 0 1 JHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc4[nH]cnc4c3)CC2)C1 253992289 VKTHBCCPYLGDJQ-OQIWPSSASA-N 499.537 3.838 0 1 JHAF CN(CCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)cc1)[C@@H](N)CC2)S(=O)(=O)CC1CC1 473144711 BZFCKIDOAYCLFO-RPWUZVMVSA-N 463.043 3.990 0 1 JHAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@H](C(=O)c2ccc(O)cc2)S3)cc(OC)c1OC 473154799 LWHREPQGPJZLGD-DENIHFKCSA-N 494.529 3.912 0 1 JHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1 587224788 JVMMVUGKPBAGIA-UHFFFAOYSA-N 452.696 3.872 0 1 JHAF O=C(C1=C[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)ON1)n1ncc2ccc(Cl)cc2c1=O 587651907 RDOLHUYXBQVTFI-LBPRGKRZSA-N 486.237 3.657 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)NCC23CCN(C(=O)OC(C)(C)C)CC3)N1 587767046 QANJBKMRYHKKGV-QKFKETGDSA-N 496.421 3.855 0 1 JHAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587767632 JIFULSADXYNTHT-ODLKPZKQSA-N 471.367 3.890 0 1 JHAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(Oc4cccnc4)CC3)nc21 653844216 BUZBNEUROODFEE-UHFFFAOYSA-N 483.359 3.813 0 1 JHAF COc1cc2c(cc1OC)[C@@](C)(c1ccc(NC(C)=O)c(O)c1)N(C(=O)c1ccccc1N)CC2 963147371 BYQSRJZCFIHJDI-HHHXNRCGSA-N 475.545 3.912 0 1 JHAF Cc1cc2c(NC(=O)CN3CCCC3)cccc2n1-c1nc2c(c(=NCc3ccccc3)[nH]1)COCC2 1857601138 UIJBVZKEQRRFRS-UHFFFAOYSA-N 496.615 3.870 0 1 JHAF CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(OC)cc3)c(=O)c2c1 1857772243 DDUFGWDEOCTMRD-NTUHNPAUSA-N 464.518 3.952 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)C[C@]12O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 2356380741 PJYXSTZVXBADRF-DUFPSHGASA-N 456.579 3.932 0 1 JHAF CCO[C@]1(C)[C@H](O)CC[C@@H]2[C@](C)(C=CC3=CC(=O)OC3)[C@](C)(O)C[C@H](OC(=O)c3ccccc3)[C@@]21C 2356647441 MXKOACMDOWPKFA-DZAWCKFNSA-N 498.616 3.985 0 1 JHAF CO[C@@H]1[C@H](C)O[C@H](C(C)(C)C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@]2(C)O)[C@H]1C 2356814244 BYYZZGFUZGRDSB-DWKAWJAWSA-N 468.631 3.724 0 1 JHAF CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=C[C](N)NC=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 2356814434 QIWYBAYCZPGJBR-NDEPHWFRSA-N 493.580 3.561 0 1 JHAF COc1ccc(CC[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 1488262 LOEYJFJFSQHQDU-KRWDZBQOSA-N 452.454 3.928 0 1 JHAF OC[C@@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 13802608 YPEQXGWOFIAQCB-HHHXNRCGSA-N 458.610 3.716 0 1 JHAF O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)[C@H]1CCCN1 14961573 DQXVAIQIVNIAFH-LJQANCHMSA-N 486.403 3.936 0 1 JHAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2n1 26284162 HBJSXMBKKXVLGT-UCFCWBNQSA-N 454.615 3.858 0 1 JHAF Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)c(=O)[nH]c1=O 26725861 OQMPUIYQXGGVDT-CHYYFCQCSA-N 468.402 3.700 0 1 JHAF CNc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1 28642347 PQIVEWGGUUHLAU-UHFFFAOYSA-N 488.544 3.831 0 1 JHAF CCCCOc1c(OC)c(OC)cc2c1C(=O)[C@]1(OC)C=C[C@H]2N(C(=O)OCC)N1C(=O)OCC 28823731 HGECODZWACEMDK-VOIUYBSRSA-N 492.525 3.865 0 1 JHAF COc1ccc(C)c(O[C@H](CCN2CCC(n3c(=O)n(CC(N)=O)c4ccccc43)CC2)C(C)C)c1 28874686 CDYNZSOUMBLDST-RUZDIDTESA-N 494.636 3.736 0 1 JHAF CCOc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccccn3)n2)cc1OC 29127853 PNLGKAIYTKSYNF-UHFFFAOYSA-N 458.522 3.930 0 1 JHAF Cc1ncsc1CCN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12 45201292 PHYBEPLJHUOUKK-XMMPIXPASA-N 465.962 3.891 0 1 JHAF c1ccc(Cn2nnnc2[C@H](c2ccc(-c3csnn3)cc2)N2CCCN(C3CCC3)CC2)cc1 58591622 DPEPLUFCOTXIJN-VWLOTQADSA-N 486.649 3.890 0 1 JHAF O=C(NCc1ccc(F)cc1)[C@H](CCO)N1CCN(C(c2ccccc2)c2ccccc2)CC1 66104118 HQSRVVFCZHRDST-SANMLTNESA-N 461.581 3.600 0 1 JHAF CC(C)c1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 72123470 CRIDTGBSYCFXOB-UHFFFAOYSA-N 464.961 3.685 0 1 JHAF CCNc1nc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc2cc(OC)c(OC)cc12 82118295 NDNUVURPOTVRDA-UHFFFAOYSA-N 485.972 3.703 0 1 JHAF CC[C@H](COC)Nc1nc(N2CCC(CNC(=O)c3ccoc3)CC2)nc2cc(OC)c(OC)cc12 82119337 PGMGREXILGNSFC-LJQANCHMSA-N 497.596 3.723 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82199811 ZKDDQJNDRDQNKP-GSDHBNRESA-N 483.653 3.871 0 1 JHAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)[C@@H](C)CN3)c1 82211429 PFVIWMKIPLZZCX-ZDUSSCGKSA-N 461.349 3.972 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C(F)(F)F)c4)c3)nc2n(CCC)c1=O 88247871 IQACUXWJFWEUSG-UHFFFAOYSA-N 484.482 3.640 0 1 JHAF Cc1c(Cc2ccc(=O)n(Cc3cc(F)c(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O 95558954 MMZWCUXUZYBSCN-UHFFFAOYSA-N 459.399 3.787 0 1 JHAF Cc1c(C(N)=O)ccc(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(C)c5)c4)ccnc32)c1C 169703531 STTSTOGZZOFSJV-UHFFFAOYSA-N 454.538 3.846 0 1 JHAF Brc1cnc(NCc2cnn(-c3ccccc3)n2)nc1Nc1cc(C2CC2)[nH]n1 203003656 JWTHPBBAWMHQAW-UHFFFAOYSA-N 452.320 3.776 0 1 JHAF C[C@@]1(C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)CCN1C(=O)Cc1coc2ccccc12 205067260 BUBMLRIXTMMXJI-MHZLTWQESA-N 488.544 3.736 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2(C(F)F)CCCCC2)cc1F 216263591 PDYXKNZLXWUIRA-UHFFFAOYSA-N 460.518 3.978 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3c(F)ccc(F)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216886927 NPPJPSWJANUZGN-JMSVASOKSA-N 469.464 3.730 0 1 JHAF CN(C)C(=O)[C@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218370130 LHNOGLKEUJEICQ-LJQANCHMSA-N 477.874 3.767 0 1 JHAF CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)C[C@H]1C 221166478 DNPAFFFLKNOGHD-GOSISDBHSA-N 474.613 3.502 0 1 JHAF COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2)CC3)n1 224945543 VVXWJQWOEIYIHP-UHFFFAOYSA-N 481.564 3.630 0 1 JHAF CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCNCC3)ncc1Cl 299827043 OGGHBGZUAZWTLX-UHFFFAOYSA-N 479.031 3.944 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299879409 KQZJSQGPOOYDIP-UCNVEGJOSA-N 473.932 3.755 0 1 JHAF CCOC(=O)c1sc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)c(C(=O)OCC)c1C 473249681 YEMDUFHIOBLJRA-UHFFFAOYSA-N 466.519 3.603 0 1 JHAF CNS(=O)(=O)c1ccc(CCc2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1 586946100 GQHUPUKYPFHLRU-UHFFFAOYSA-N 452.374 3.806 0 1 JHAF CCS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2c1 586956385 JBSMCLSXHTXNBE-UHFFFAOYSA-N 497.598 3.784 0 1 JHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 587049674 UALHSAPDMDKLGD-UHFFFAOYSA-N 455.902 3.857 0 1 JHAF COC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1OC 587170051 NAVVCCUZJUXVRA-LJQANCHMSA-N 469.494 3.565 0 1 JHAF COc1cc2c3c(c1)O[C@](c1c[nH]c(C(=O)NCCO)c1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587421198 UDINRGRFBDIPOM-BXKMTCNYSA-N 487.339 3.743 0 1 JHAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(C[C@@H](NC(C)=O)C(=O)O)cc1)[C@@H](C2)C3=O 587433745 VTDFHMPVFZYFSH-JWZKTCGFSA-N 471.509 3.518 0 1 JHAF C[C@]1(CN2C(=O)c3ccccc3N/C2=C\N2CCOCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587518225 CUTCLRBJGBEVLM-GKKFRVOYSA-N 473.573 3.988 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587526347 SOCFMBIWYNTAMM-AREMUKBSSA-N 452.503 3.966 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(I)ccc12 587732039 KJAJDRRNPYIJPB-RBHXEPJQSA-N 487.110 3.923 0 1 JHAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 587771425 SODITRUGVWTHHW-KPWVOAKYSA-N 475.314 3.903 0 1 JHAF OC(O)[C@@]1(c2ccc(Br)s2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962959324 RIPLIPAZKCFCNV-SFHVURJKSA-N 478.330 3.735 0 1 JHAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2cccnc2)([C@@H]2CCNC2)N1C(=O)c1ccccc1 963449635 RGHWNSZXNSQPKA-MCQPEXAWSA-N 466.541 3.568 0 1 JHAF COc1ccc([C@@]2(c3c(N)sc4c3CCC4)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963548892 HYLNFQYFMYDLOE-AVRWGWEMSA-N 450.560 3.732 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@H]2C[C@H](COc4ccc(F)cc4C(F)(F)F)C2)C3=O)cn1 1772635137 RVPNZPUGQPTCES-JCNLHEQBSA-N 490.457 3.814 0 1 JHAF CC(=O)c1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12 1857580036 IJIRLVRZBZFXKE-KSSFIOAISA-N 491.914 3.902 0 1 JHAF CCCCOC(=O)[C@@H](N[P@](=O)(CO[C@@H](C)COc1nccc(=N)[nH]1)Oc1ccccc1)C(C)C 1911574070 TWDOBNLUSWLSBY-JRZXIMILSA-N 494.529 3.860 0 1 JHAF CC=C(C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@@H]4[C@@H]3CC[C@H]2[C@@H]1O 2356588740 FERNIOXSYRMAEL-SVMFZJMUSA-N 458.687 3.908 0 1 JHAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3ccco3)C2)c1 785698 GLNKPRMCEHEUIY-GOTSBHOMSA-N 466.509 3.586 0 1 JHAF CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccccc1 1660582 FKCLBTSAUSGPMX-RPWUZVMVSA-N 459.502 3.720 0 1 JHAF O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccc(I)cc2)CC1 13470643 XNLCHJASYSKSMZ-UHFFFAOYSA-N 452.311 3.754 0 1 JHAF CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C(N)=O)cc2C(F)(F)F 13471162 QCQVGWLAWRECNZ-RUZDIDTESA-N 485.506 3.882 0 1 JHAF CN(C)CCn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccccc3F)nc21 13488585 GUIIKUJENUSWFL-UHFFFAOYSA-N 455.444 3.689 0 1 JHAF O=C(N[C@@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5ccccc45)CC3)nc12 13539244 JWBXTIIPMUTQEG-AREMUKBSSA-N 494.643 3.862 0 1 JHAF CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O 13641569 HWESTUDJJGQKRI-UHFFFAOYSA-N 476.581 3.545 0 1 JHAF CCCc1c(COc2ccc(Cc3nnn(CCCCC(=O)O)n3)cc2)ccc(C(C)=O)c1O 13824193 RANVWVWHFNARSL-UHFFFAOYSA-N 466.538 3.959 0 1 JHAF COc1cc2c(cc1OC)-c1c(OC)c(O)c(I)c3c1[C@H](C2)N(C)CC3 29041654 BJVUGLIHJZKICR-ZDUSSCGKSA-N 467.303 3.775 0 1 JHAF Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)CC(C)C)c(C)c1 34313463 LPIODVFRQMCPON-XZOQPEGZSA-N 493.570 3.734 0 1 JHAF COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1 35974206 RBQHIPKVMQSBKS-KRWDZBQOSA-N 464.522 3.724 0 1 JHAF C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC[C@H](c2cccc(F)c2F)C1 49125008 FYPOBEMFXYEHOZ-GJZGRUSLSA-N 482.487 3.852 0 1 JHAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 82208519 KSEGTEUIRFTJMT-ZNZIZOMTSA-N 494.632 3.654 0 1 JHAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 82209205 ATXDVVWONZYVMN-LJGDZFJRSA-N 494.632 3.943 0 1 JHAF Cc1cnc(NCC(F)(F)F)nc1-c1cc(C(=O)N[C@H](CO)c2cccc(Cl)c2)n(C)c1 87613053 LXOZNQUMSOLXQD-MRXNPFEDSA-N 467.879 3.882 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95687045 WMJBBURSGVKVBV-FUMQJTLXSA-N 471.573 3.790 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95687806 TWRINNICIVDVHY-YGKZAACZSA-N 457.546 3.514 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccncc1 95701735 BDJJIBQHCGKLLQ-UZINWLIJSA-N 495.645 3.649 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95727796 NXVHKURFMFTURR-IMWIBFENSA-N 490.666 3.671 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)CC1CC1 95772940 AIHAJDLDDMXWEZ-MPCDZSKCSA-N 471.642 3.767 0 1 JHAF C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95899645 YXOZCKNWIXJXGW-KNCISZNUSA-N 464.562 3.687 0 1 JHAF CN(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2 101394340 LENODDIBXRWXAM-SNQKRLHOSA-N 495.675 3.882 0 1 JHAF CCc1cnc(N2CCC([C@@H](C)COC(=O)N3CCc4cc(S(C)(=O)=O)cc(F)c43)CC2)nc1 103258706 YWUIYGHMSCMOGP-INIZCTEOSA-N 490.601 3.633 0 1 JHAF CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)[C@@H]4CCCCS4(=O)=O)c3)n[nH]c2C1 144069658 LLHYIISPPGQGTN-JTHBVZDNSA-N 481.622 3.930 0 1 JHAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21 145665569 BXXLIKZKZZPALA-WMTXJRDZSA-N 476.452 3.989 0 1 JHAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4cccnc4c3)c2)c2cncnc21 169707785 SWHYPFLIILSNRQ-UHFFFAOYSA-N 480.528 3.514 0 1 JHAF COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc(OC)c(-n6cnnc6)c5)ccc4ncc32)cc1 216984303 DTTCYILZCLTXPG-UHFFFAOYSA-N 493.527 3.596 0 1 JHAF COc1cn([C@@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1[N+](=O)[O-] 220687788 PTHBJYOJADPDRP-LBPRGKRZSA-N 471.853 3.983 0 1 JHAF O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CC[C@@H](C(=O)O)[C@H](O)C2)c2ccccn12 473083954 PSVGIMRVVSJLCX-IAQYHMDHSA-N 467.831 3.509 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)c(C)c3[nH]2)C(C)C)cc1 586933381 QQSJBBVHBUHSCQ-IBGZPJMESA-N 493.427 3.946 0 1 JHAF Cc1cc(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123674 GBWWUMNRURJVSR-UHFFFAOYSA-N 454.474 3.632 0 1 JHAF Oc1nc(O)c(I)c(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)n1 587183064 UWQUUIRRYAFHHL-UHFFFAOYSA-N 460.231 3.615 0 1 JHAF CC[C@@H](c1nc2ccc(OCCN(C)C)cc2[nH]1)n1cc(I)c(C)n1 587184067 CLBCNHQFPFYFNP-KRWDZBQOSA-N 453.328 3.612 0 1 JHAF COC(=O)C(=O)C[C@]1(c2c(F)cccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556404 JOZILWRCJVUPAP-GBXCKJPGSA-N 454.381 3.660 0 1 JHAF CCOC(=O)N1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)CC1 587594150 LKIBZWGDIFSCFX-XUZZJYLKSA-N 464.474 3.967 0 1 JHAF Cc1cccc([C@@]2(C(=O)c3ccc4ncnn4c3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587791735 GDWHCHRUOZVWLW-QKFKETGDSA-N 480.341 3.995 0 1 JHAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc2ccsc2c(=O)n1CCN1CCCC1 587872918 SREMCRBFTJQKET-UHFFFAOYSA-N 453.543 3.944 0 1 JHAF COc1ccc(-n2nc(-c3n[nH]c(C)n3)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 1772633613 GQBISPVSIJICKK-UHFFFAOYSA-N 497.559 3.694 0 1 JHAF CCOC(=O)COc1ccc(CCc2cc(OCC(=O)OCC)cc(OC(=O)OCC)c2)cc1 1857634727 MGSQLGHPDIMCDW-UHFFFAOYSA-N 474.506 3.891 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3cnccn3)CC2)cc1 1857652562 QXISTNCPDASAAJ-UHFFFAOYSA-N 464.620 3.651 0 1 JHAF C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356288758 KBRBCPNAZZXQIR-XPNTWCBSSA-N 474.579 3.573 0 1 JHAF COc1ccc2c(c1)[C@H](O)[C@H]([C@@H]1COc3c(Cc4cccc(O)c4)cc(OC)cc3[C@@H]1O)CO2 2356423729 DDHQSMZJSKXUST-LCGRTSHQSA-N 464.514 3.784 0 1 JHAF C[C@@H](C=C[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C)C(C)(C)O 2356711049 GVBUWUSEFGIKOJ-WQTUNIALSA-N 462.671 3.726 0 1 JHAF CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1 61905903 PCXSDEDHQGDFCW-QHCPKHFHSA-N 462.999 3.676 0 3 JHAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N1CCCCC1 591162 KJTNFYNMFKXQQM-UHFFFAOYSA-N 462.594 3.790 0 1 JHAF COc1ccc(CN[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1 776692 VTQMQLPANVHHGW-DEOSSOPVSA-N 487.604 3.840 0 1 JHAF COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)NCCOc1ccccc1)C2=O 8681925 COBKNEBDXZJLFE-LOSJGSFVSA-N 477.469 3.914 0 1 JHAF CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833769 VLHHFIURJMMQSU-ZEQRLZLVSA-N 495.620 3.540 0 1 JHAF CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 22027543 HIWIPTPALWPUDA-AREMUKBSSA-N 492.664 3.705 0 1 JHAF CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)C[C@@H](CC(=O)O)C(=O)N(CCC(C)(C)C)C2 26502255 ZPUDEDYAGNPIDY-QHCPKHFHSA-N 471.642 3.560 0 1 JHAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 35834329 UEIQMVYRNFWKTR-FCQUAONHSA-N 477.542 3.802 0 1 JHAF CCCNC(=O)Cn1c(-c2cccc(OC)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O 66066295 FALIVPNWLGOVPG-UHFFFAOYSA-N 492.620 3.853 0 1 JHAF COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4cc(-c5ccccc5)cn4)cc3F)CC2)on1 72110894 PQHUMKPQFOXQDQ-MRXNPFEDSA-N 489.507 3.815 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccccc3)n2)CC1 82133977 YCVCEGFQFYVOQC-UHFFFAOYSA-N 457.578 3.863 0 1 JHAF CCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)[C@H]1CC(c2cc(OC)c(OC)c(OC)c2)=NO1 84704525 ROSCOKURLLQQOL-HXUWFJFHSA-N 489.956 3.946 0 1 JHAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2OC)[C@H](CO)N3C)c1 95603007 IZBKIWUTGPYNIA-DDZLNHKNSA-N 494.613 3.933 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C 95680567 AGMTUZSCPAVOMB-OUDXUNEISA-N 494.636 3.826 0 1 JHAF CC[C@@H](Nc1c(Nc2ccc(Br)c(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1 101278175 SQKUMHCFSFCGHG-CQSZACIVSA-N 472.339 3.759 0 1 JHAF CC(=O)Nc1ccc(OCc2nnc(SCC(=O)c3cc4ccccc4oc3=O)o2)cc1 103167720 DKIYMKAVZUJTCE-UHFFFAOYSA-N 451.460 3.688 0 1 JHAF O=C(Nc1ccn(-c2ccccc2F)n1)[C@H]1CC[C@@H](N2c3ccccc3OS2(=O)=O)CC1 140575294 PLGNLXVIIQOAPK-WKILWMFISA-N 456.499 3.653 0 1 JHAF C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/[C@@H]3OC(C)(C)O[C@H]3CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 169293247 VMHRANMFBZFIPY-CJFFEQHOSA-N 495.638 3.824 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2(C(F)(F)F)CCCC2)cc1F 216239664 OFMOIJVBLHFGHB-UHFFFAOYSA-N 464.481 3.885 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@H]2CCCC[C@H]2Oc2ccc(Cl)cc2)C3=O)cn1 221534602 FJHMJYYENFIYQH-SIKLNZKXSA-N 452.942 3.842 0 1 JHAF Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CC(N(C)CCC(F)(F)F)C1 261125661 KEBBIDQAHCMRDE-UHFFFAOYSA-N 491.514 3.659 0 1 JHAF CCOC(=O)c1cn(C[C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C(=O)OCC)n1 587430553 IVDVJLNDLFXWAG-XHCCPWGMSA-N 490.512 3.588 0 1 JHAF COc1cc2c3c(c1)O[C@@](CCN1C(=O)c4ccccc4C1=O)(c1ccccc1N)[C@@H](C2)C3=O 587439422 UGMGAHLQJIEWCW-DCFHFQCYSA-N 454.482 3.607 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587608385 QIRNKLSRVNDONI-QFIPXVFZSA-N 465.527 3.886 0 1 JHAF CC(=O)C[C@]1(CCN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760189 JKSMCDUCDFLRJU-NPMABZOXSA-N 473.342 3.983 0 1 JHAF C[C@H]1CCc2cc(-c3nc(C(N)=O)nc4ccccc34)ccc2N1C(=O)c1ccc(O)cc1O 653677664 JKSGRMDJMCJGOZ-AWEZNQCLSA-N 454.486 3.788 0 1 JHAF NC(=O)[C@@H]1CCN(c2nc(N3[C@H]4CC[C@H]3COC4)nc3scc(-c4ccccc4Cl)c23)C1 653758377 LZLPGRRJHQIVAW-ILXRZTDVSA-N 469.998 3.691 0 1 JHAF CN1c2ccccc2[C@]2(C)CCN(C(=O)Cn3cc[n+](Cc4ccc(Br)cc4)c3)[C@@H]12 653803627 CCXFAWMSUDSBRX-RPWUZVMVSA-N 466.403 3.553 0 1 JHAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc(Br)cc1)[C@H]1CCNC1=O 963035459 NELFXUFKYQRZSV-MBSDFSHPSA-N 452.352 3.531 0 1 JHAF COc1cc2c(cc1OC)[C@@](C)(CC(=O)N1CCCC[C@@H]1C)N(C(=O)c1ccccc1N)CC2 963134031 ATUPYSPBJVZZJP-XRHLQHRESA-N 465.594 3.991 0 1 JHAF COc1cc(/C=C/C(=O)N[C@@H](CC(C)C)NC(=S)Nc2cccnc2)cc(OC)c1OC 1772651849 ONBRRONSBZEIRL-NDDJGDGRSA-N 458.584 3.596 0 1 JHAF Cc1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC(C)(O)C2)n[nH]1 1772652100 OUXMQYDJMDOUQS-UHFFFAOYSA-N 463.872 3.771 0 1 JHAF O=C(Nc1cc(C(=O)c2cn(CCO)c3ccncc23)ccn1)c1cccc(OC(F)(F)F)c1 1772653500 UEBYSYUFIXRXFC-UHFFFAOYSA-N 470.407 3.806 0 1 JHAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C 36387240 DOJMPVOUPQQUOK-AYFLJRIOSA-N 454.910 3.744 0 3 JHAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)on1 61906997 CHSAVVDEOJPKPO-NRFANRHFSA-N 457.527 3.801 0 3 JHAF NCCCC[C@H](O[P@@](=O)(O)CCCCc1ccccc1)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 3788780 KYVOGHTUYMZJEE-CMOCDZPBSA-N 480.542 3.563 0 1 JHAF CC(=O)C[C@@H]1c2c(ccc3c2OCO3)[C@@]2(C)[C@H](c3cc4c(cc3C[C@H]2OC(C)=O)OCO4)N1C 13380151 QNWHWSOSMRYOOT-VWEGEPFXSA-N 465.502 3.596 0 1 JHAF biogenic C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1ccc(F)c(C(=N)N)c1 13442398 FSFZSFZZZFLISO-CIAFOILYSA-N 488.491 3.902 0 1 JHAF COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Br 13762146 JCWJHMWNMPFPCO-UHFFFAOYSA-N 476.274 3.977 0 1 JHAF CNc1cc(NC(=O)OC)ccc1NC1=C2C=CCC(OC)(OC)C2=N[C@@H]2C1=CC=CC2(OC)OC 29336668 BGBPRBQNQVABJD-JOCHJYFZSA-N 496.564 3.830 0 1 JHAF CC[C@@H](c1nn2cccc2c(=O)n1Cc1ccccc1)N(CCCO)C(=O)c1ccc(C)cc1 36184709 TZGAMCGXCRIAMZ-QHCPKHFHSA-N 458.562 3.829 0 1 JHAF O=C(N[C@@H](COCc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2ccccc2)n1 82074356 YRCPDVRKEGDKOZ-QHCPKHFHSA-N 492.645 3.727 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)Cc2ccccc2OC)C1 82200443 IFFJFJCNQTZNTJ-FYYLOGMGSA-N 456.558 3.522 0 1 JHAF C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 82208787 SVCUZHQHPUABEB-NGYIFUPDSA-N 481.593 3.551 0 1 JHAF CCCSc1c(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1 95575275 ZTQWBDPYISENON-NZBFBSQQSA-N 455.580 3.742 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95700732 FBZSRCRYTKQNEL-WYEJZRMESA-N 478.568 3.635 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)c1 95873766 GPZRUKFNYIBIIW-QKDODKLFSA-N 477.630 3.670 0 1 JHAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@@H]3CCc4cc(O)ccc4[C@@H]3C2)CC1)c1ccccc1 100820704 WVLBEZFZHMDGBG-BWSHLYMBSA-N 467.635 3.967 0 1 JHAF CNc1ccc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)nc1 103131385 NLSDACBTLSVVEY-GOSISDBHSA-N 471.521 3.611 0 1 JHAF Cc1nc(NC(=O)N2CC[C@@H](C)[C@H]2C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1 145105214 CKGAFWUSDSPSPS-KCJUWKMLSA-N 459.519 3.897 0 1 JHAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCCF)ccn5)n4)ccc3[nH]2)CC1 145296966 ZESMZDZJLADKRP-UHFFFAOYSA-N 489.555 3.890 0 1 JHAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)NS(C)(=O)=O)c2)c1 145382024 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O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO 95904086 WNHGXKKZDAYJOK-LJHODMEESA-N 454.358 3.583 0 1 JHAF COc1c(N2CCN(C(=O)c3ccccc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 98083318 GZDUOMPACGUQFP-HNNXBMFYSA-N 479.508 3.533 0 1 JHAF C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 103238919 YDLPLFFRQFVSRQ-GFCCVEGCSA-N 488.475 3.960 0 1 JHAF COc1ncc(N2CCc3ncnc(O[C@H]4CCN(c5ccccn5)C4)c3C2)cc1C(F)(F)F 113567325 QAOFXNLUHVVYTE-INIZCTEOSA-N 472.471 3.514 0 1 JHAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4C(=O)CN(C)C4=O)CC3)cc12 114710352 FWFSPWJEERLPRD-IYBDPMFKSA-N 457.600 3.846 0 1 JHAF COc1cnc(-c2ccc(NC(=O)Nc3cccc(NC(C)=O)c3)cc2)nc1N1CCOCC1 118174979 YOXMZCATGPCAAA-UHFFFAOYSA-N 462.510 3.591 0 1 JHAF Cn1cc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cccc(F)c2)cn1 150245667 JPKBESGDPJRCBB-QHCPKHFHSA-N 478.503 3.752 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2c(c1)C(N=O)c1cc(S(=O)(=O)N(CC)CC)ccc1-2 169691695 MDMJXTRHVWOGIZ-UHFFFAOYSA-N 465.597 3.584 0 1 JHAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695630 ZNDBQPOMHLTOLM-BJKOFHAPSA-N 491.544 3.959 0 1 JHAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696534 FYGWOVLFPBULFM-YADHBBJMSA-N 479.558 3.729 0 1 JHAF Cc1cc2cc(Nc3nc(=O)n(CCCC(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc2o1 200524962 SPZUYZIZNIODLC-UHFFFAOYSA-N 468.897 3.770 0 1 JHAF CNC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCO)CNC3=O)cc1 207207905 HYSKVGJVSDFOHZ-KRWDZBQOSA-N 473.451 3.747 0 1 JHAF Cc1cc2nc(O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCC(OC[C@H](C)F)CC1 261140991 NBIDPPNVCFEPLC-HOTGVXAUSA-N 456.518 3.539 0 1 JHAF Cc1nn(C)cc1-c1nc2ncc(Cl)c(-c3cnn(Cc4cccc(C(=O)N(C)C)c4)c3)c2[nH]1 263621018 SAMGYEUAKOLWAS-UHFFFAOYSA-N 474.956 3.934 0 1 JHAF in-vitro N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc3c(cc2[nH]1)OCO3 586978597 YFMFKTRGXMBETF-JTQLQIEISA-N 455.106 3.765 0 1 JHAF C[C@H](O)c1ncc(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)s1 587022302 PPIIHQHBLOZTCU-KRWDZBQOSA-N 490.633 3.782 0 1 JHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)CC1 587092697 WYHVIQYGNAXJEP-UHFFFAOYSA-N 479.477 3.615 0 1 JHAF Cc1nc2nc(O)nc(O)c2cc1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)Oc2ccccc2C1=O 587369282 YILDKQUBQJXSJG-RBUKOAKNSA-N 461.861 3.948 0 1 JHAF COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587456794 YDAAWHCBXXUBTM-BLIZRMSTSA-N 474.465 3.921 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)NC[C@H]3CCCO3)cc1)CC2=O 587481316 BEQBPSPAQYMCTE-MZNJEOGPSA-N 459.564 3.683 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)([C@@H]1NC(=O)NC(C)=C1C(=O)OC)CC2=O 587485694 QLMSRPZOHQZFOH-BVAGGSTKSA-N 464.518 3.642 0 1 JHAF CN(C)S(=O)(=O)c1ccc2oc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nc2c1 587658926 WLJHTKNWOVMYNO-UHFFFAOYSA-N 482.468 3.722 0 1 JHAF CC(C)(C)OC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962894231 IETAQNZGTDCSJJ-QDKQFYOWSA-N 478.561 3.609 0 1 JHAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(N4CCOCC4)CC3)cc2)[C@@H](N(C)C)C1 1772606417 DUGKVMABTRNHPL-PXJZQJOASA-N 480.672 3.965 0 1 JHAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(S(C)(=O)=O)[C@@H]2C 1772626719 VEJYSDDQSCHEPV-OAHLLOKOSA-N 495.596 3.502 0 1 JHAF CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)c(Cl)cc2Cl)CC1 1772639522 JBILWOKMUZHDMA-UHFFFAOYSA-N 482.311 3.599 0 1 JHAF CCOC(=O)C1=C(N)Oc2c(ccc(O)c2C)[C@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 1857615224 QDHDWJKRXLAPOS-NRFANRHFSA-N 471.517 3.638 0 1 JHAF CN(C)C(=O)c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1 1857747896 PNYSVXYTVOTZHS-JOCHJYFZSA-N 467.520 3.788 0 1 JHAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](c1ccc(OC)cc1)C2 1857765220 IJJNDVRRKXAHHI-OAQYLSRUSA-N 465.502 3.792 0 1 JHAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2 2356286470 XUMIOPFRZHMENK-AFESJLNVSA-N 475.633 3.810 0 1 JHAF Cc1cccc(C)c1N1C(=O)c2ccccc2NC(=O)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2 199248187 KTCLKIJNQHIWFD-QHCPKHFHSA-N 457.486 3.681 0 3 JHAF O=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 8933710 MYIGCNFLLJYGAM-UHFFFAOYSA-N 497.555 3.560 0 1 JHAF Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cn3)ncc12 13641670 CHQDKNRHNGRBFW-UHFFFAOYSA-N 485.386 3.953 0 1 JHAF Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(Cc3n[nH]c(C)n3)C2=O)c1 13732744 MTWTWSXDRMUYIH-RUZDIDTESA-N 479.544 3.954 0 1 JHAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C)c54)c3=O)C[C@@H]21 13807887 WILFKKPCOOPYST-QFBILLFUSA-N 461.587 3.883 0 1 JHAF CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(CCC(C)(C)C)C(=O)[C@H](CC(=O)O)N2 26941978 AZXHEQRKMBEFRI-QFIPXVFZSA-N 491.592 3.869 0 1 JHAF C[C@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC[C@@H](c2cccc(F)c2)C1 49089483 XZFMVOXGVHVWCF-NVXWUHKLSA-N 464.497 3.713 0 1 JHAF CCN(CC)CCNc1nc(N2CCc3ccccc3C2)nc(N2CCc3ccccc3C2)n1 58602986 DBIOKRSLTBIEFH-UHFFFAOYSA-N 457.626 3.751 0 1 JHAF O=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1cccc(F)c1 58603023 KXBXWZGGLHZFKD-UHFFFAOYSA-N 456.525 3.515 0 1 JHAF CCNc1nc(NCCCCNC(=O)CCOc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 82118528 SOZLCWICBNJKIT-UHFFFAOYSA-N 485.560 3.995 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(OCC)cc1 82193937 DCBNIGINBCHAKL-MTOMWBTNSA-N 450.579 3.897 0 1 JHAF O=C([C@@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 95579648 XEMPWSHBHVUNIX-NOZRDPDXSA-N 457.578 3.732 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@@H](C)CO2 95686919 JCQCFKOORMTWJU-RLSLOFABSA-N 482.625 3.826 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 95687940 MZTUVCNMNHWJBB-RPPIVITFSA-N 471.573 3.790 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C 95689021 BJYPLSOQEPUFOR-RJYGXOMWSA-N 489.563 3.929 0 1 JHAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](C2)[C@H](c2ccc(-c4ccccc4)cc2)[C@@H]3CO)cc1 95866179 AKIMOFCBBXJKJV-USZFVNFHSA-N 457.530 3.565 0 1 JHAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@]6(CO6)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 95911359 SUSOLFANFZWYGN-VUGBGZBVSA-N 488.665 3.918 0 1 JHAF biogenic,in-vitro CN(CCCC/N=c1/c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2 101394331 LENODDIBXRWXAM-SZDCHMHBSA-N 495.675 3.882 0 1 JHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCN(C)CC1 104266312 HMEOBMUEXIZUBT-LOSJGSFVSA-N 458.647 3.853 0 1 JHAF CN(C)C(=O)c1cc2ccc(Nc3nccc(-c4cc(O[C@H]5CC[C@@H](O)C5)ccn4)n3)cc2[nH]1 145317022 MOCJRIPJFKIBSJ-MSOLQXFVSA-N 458.522 3.758 0 1 JHAF CCCOC1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)CC1 261180998 WCDOBSOTLUFPRS-UHFFFAOYSA-N 452.555 3.981 0 1 JHAF O=c1c2ccc(N[C@H]3CC[C@@H](C(=O)O)CC3)c3c2n(c(=O)n1-c1cccc(Cl)c1)CCC3 299811665 NVBWAEVTGZSRBN-FZNQNYSPSA-N 453.926 3.807 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)cc1OC 299882775 QICDRANYXPJZRI-IBFJUEKESA-N 460.958 3.972 0 1 JHAF CCO[C@H]1O[C@H](OC)[C@@]23CCC[C@]1(C(=O)OC)[C@@H]2CC[C@@H]1[C@@H]3C[C@@]2(OCC)OC(=O)C=C2[C@@H]1C 473144204 ADNPFDMFWUWOCF-MKAQLXEASA-N 478.582 3.580 0 1 JHAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc4c(cc3[nH]1)OCC(=O)N4)C(=O)OC2 586915246 KBLIRUUDDZKBGN-QCDXTXTGSA-N 463.490 3.708 0 1 JHAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(I)cnc2[nH]1 586974549 VFFACXNZKFHFIQ-HNNXBMFYSA-N 452.321 3.673 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(=O)Nc1ccc(I)cc1)O2 587387464 RUHJXEJNMNQZGI-LJQANCHMSA-N 450.276 3.935 0 1 JHAF CCCc1c(O)ccc2c1O[C@](CN1CCNCC1)(c1ccc(Br)cc1)CC2=O 587457095 FCKNHRGYWKTXEQ-HSZRJFAPSA-N 459.384 3.873 0 1 JHAF CC(C)(C)OC(=O)N1C[C@]2(CC[C@H]1C(=O)O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587580859 FEQMNBCLIKWSSQ-MBSHLRGSSA-N 455.463 3.577 0 1 JHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OCC(=O)O 587597754 VYZULKBGUAOODG-NZQKXSOJSA-N 452.415 3.576 0 1 JHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OCC(=O)O 587597755 VYZULKBGUAOODG-OFNKIYASSA-N 452.415 3.576 0 1 JHAF COc1cc2c(cc1OC)[C@H](CC(=O)n1nc3cc1Oc1ccc(F)cc1-3)N(S(C)(=O)=O)CC2 587874727 AWWUTERQHSFIQS-SFHVURJKSA-N 487.509 3.401 0 1 JHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cccn3c(Br)cnc23)N1 962700435 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KRJUXCUAQWRJDR-UHFFFAOYSA-N 453.506 3.633 0 1 JHAF CCN(CC)C(=O)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(Br)cc1 29124236 QAIJYTHUEAFCHA-OAQYLSRUSA-N 475.383 3.809 0 1 JHAF CN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)[C@@H](c1ccc(F)c(F)c1)n1cccn1 38578346 AIRCJEQVEFTOIQ-XMMPIXPASA-N 499.537 3.655 0 1 JHAF N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(C(F)(F)F)CC2)n1)Cc1cc(F)c(F)cc1F 45303341 UYZZZJUQEBZGOB-ABAIWWIYSA-N 462.394 3.704 0 1 JHAF CC(C)(CNC(=O)C1(O)CCCCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64573467 GIZJXCZQTLNBNJ-UHFFFAOYSA-N 487.597 3.619 0 1 JHAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCC(O)CC1 72177079 CAOVBFVVCXSCPJ-HOYKHHGWSA-N 456.546 3.623 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)NCc2ccccc2N)C(C)C)cs1 82070054 GUGLZNWIQRYOQH-NRFANRHFSA-N 452.580 3.862 0 1 JHAF CCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1 82201557 XPBLCZXQLMYDGA-KRWDZBQOSA-N 481.597 3.612 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccc(F)cc1)[C@@H](C)CO2 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3.568 0 1 JHAF COc1cc2c(CNS(=O)(=O)C(F)(F)F)cnc(C(=O)c3c(F)cccc3F)c2cc1OC 73160497 CHZHGDUGEZXYFD-UHFFFAOYSA-N 490.406 3.700 0 1 JHAF CCN(CCCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1cnc2ccccc2c1 73169863 AUZMXOIRKFWNQJ-UHFFFAOYSA-N 482.650 3.856 0 1 JHAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1c2ccccc2C(=O)N1CCc1ncc(F)cn1 95554349 FLMWTINNGMAPSE-HXUWFJFHSA-N 474.414 3.570 0 1 JHAF CC(=O)Nc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c1 95590788 SELZDJFSSOUGBW-IZZNHLLZSA-N 459.590 3.872 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCOCC1)[C@H](C)CO2 95686968 KHSRZDZIOGKMCP-DFIYOIEZSA-N 489.657 3.658 0 1 JHAF O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)NC1CCCCC1 95869125 CQIBVYHVEGTDTB-VUHNXCBZSA-N 471.598 3.538 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2 95888814 SMRZOWFQDMGYHC-JCTONOIOSA-N 479.577 3.512 0 1 JHAF CCCc1sc(-c2ccc(OC)c(OCCCO)c2)nc1CSc1nc(N)cc(N)n1 96283897 KFLXCQWIRUAGEK-UHFFFAOYSA-N 461.613 3.779 0 1 JHAF COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC 103167049 WLVKCFGDFIGZLL-OAQYLSRUSA-N 455.511 3.846 0 1 JHAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccc(C(F)(F)F)nc2O1 144329184 LUODBZIJTPRQNX-MRXNPFEDSA-N 479.459 3.864 0 1 JHAF CCOC(=O)c1cc2c(-c3cc(NS(C)(=O)=O)ccc3Oc3ccccc3)cn(C)c(=O)c2[nH]1 146682912 WLJWEGGIMJRPNK-UHFFFAOYSA-N 481.530 3.874 0 1 JHAF CC(C)NC(=O)c1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1 200528861 SIGZERSAIQXHMB-UHFFFAOYSA-N 455.946 3.569 0 1 JHAF O=C(NC1=N[C@@H]2CCc3ccccc3[C@@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 253664573 KPPSJOLXKHWRNG-SFTZYOPASA-N 465.619 3.788 0 1 JHAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C 255265469 SNODXXCIXZZWAD-RFWMUVBUSA-N 490.637 3.596 0 1 JHAF CS[C@H]([C@H]1c2ccccc2N(C)C2=NC(=O)N(C)C(=O)[C@@]21Cl)S(=O)(=O)c1ccc(C)cc1 299814287 CIUUFXLEJPMUSA-FGSXEWAUSA-N 492.022 3.660 0 1 JHAF 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CC(=O)O[C@@H]1CC(=O)O[C@H]2C[C@@H](CCC(Cl)=CCC=C1C)O[C@H]2[C@@H]1C=C(C)CC(=O)O1 2356467408 PJEGJKFSPOTQNK-WCZGSDDISA-N 452.931 3.892 0 1 JHAF COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1 13009015 HIMPFNJJIHUKMF-HSZRJFAPSA-N 471.554 3.668 0 3 JHAF CCN(CC)C(=O)[C@@H]1CCCN(c2ccc3[nH]c(=O)c(CSCc4ccccc4)nc3n2)C1 766798 VMDHIKDZGVUKJS-LJQANCHMSA-N 465.623 3.836 0 1 JHAF CSCC[C@@H](NC(=O)CCc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O 15953801 UJQRCNRDMFFKRT-GOSISDBHSA-N 457.548 3.982 0 1 JHAF biogenic O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1 40972533 XZQMGGFIVXLGME-PTSROERVSA-N 496.607 3.908 0 1 JHAF Cn1ccnc1CS(=O)(=O)N(Cc1ccc(C(C)(C)C)cc1)Cc1cccc(OCC(=O)O)c1 42967257 TWMSTAGKFBLOEQ-UHFFFAOYSA-N 485.606 3.713 0 1 JHAF CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)cc2F)ncc1Br 45315686 YXMUIXGURFNGQP-UHFFFAOYSA-N 470.299 3.913 0 1 JHAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC4(CCN(C)C4)CC3)cc2c1=O 58582780 FAWFLXYIEZFWCM-UHFFFAOYSA-N 496.055 3.868 0 1 JHAF COC(=O)c1cc(O)ccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66066188 BQIUZBYTVVQJMY-UHFFFAOYSA-N 462.410 3.642 0 1 JHAF COc1ccccc1CN1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1 73274910 YTGBUSQTIGZPPO-UHFFFAOYSA-N 450.926 3.548 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2N)co1 82068979 RALSQIMCEQMQST-HSZRJFAPSA-N 454.530 3.890 0 1 JHAF C[C@@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)c1ccc(F)cc1 82197344 HYUACHWHJWSNAY-VPHKFGTKSA-N 476.552 3.726 0 1 JHAF COc1ccc(OS(=O)(=O)[C@H]2C[C@H]3C(c4ccc(O)cc4)=C(c4ccc(O)cc4)[C@@H]2[S@@]3=O)cc1 84652129 OQODTGGDNXIYKK-ADDKULRHSA-N 498.578 3.698 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)N(C)C[C@H]1C 95689397 ZXTSYIHAQFFGAZ-SAHWJRBASA-N 472.561 3.906 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95794271 OYQKYLADJSEEFH-XFQAVAEZSA-N 485.547 3.794 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95794279 JOLNEHFVMQQSOB-XHNVNVPESA-N 486.657 3.967 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)c1 95874564 YWQWKQYTMWGMCK-QKDODKLFSA-N 475.633 3.607 0 1 JHAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1)C(=O)N1CCC(C)CC1 103623355 VEZQTLNOMMFJEU-SFHVURJKSA-N 454.600 3.796 0 1 JHAF C[C@H]1CN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)C[C@@H](C)N1C 222326777 RJSJBRCEEVYVRF-GASCZTMLSA-N 478.988 3.920 0 1 JHAF COc1ccc(CCC(=O)O[C@@H]2[C@H](O)[C@H]3C[C@H](C)C[C@@]45[C@H]3CCCN4CCC[C@@H]25)cc1OC 238756568 VMROWFMMJYXYBW-OIACPBLLSA-N 457.611 3.830 0 1 JHAF C[C@H]1/C(=C/C(=O)N(C)CCO)CC[C@@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)CC(C)(C)O)CC[C@]21C 238763687 SCEAGOMJMLTCOO-LFHRZAQHSA-N 491.669 3.514 0 1 JHAF COc1ccc(-c2c(C(=O)NC3CCN(C(C)=O)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1 299840151 USCKZBKHRWIQAC-UHFFFAOYSA-N 485.924 3.823 0 1 JHAF N[C@@H](N=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586950453 WOTAKCIFAGCCIG-NRFANRHFSA-N 465.491 3.526 0 1 JHAF O=C1C[C@H](Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)c2c(Br)cccc2O1 587003543 LRTLQALXAUZKGX-HNNXBMFYSA-N 456.340 3.793 0 1 JHAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(N4CCOCC4)ccc32)[C@@H]1c1ccc(F)cc1 587339940 RDHCSGJQRKMFSV-ZEQKJWHPSA-N 460.461 3.574 0 1 JHAF CC(C)(O)[C@]1(c2ccc(OCCO)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349019 OVYRRAGZGBSUDX-JYFHCDHNSA-N 452.478 3.928 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CCN(Cc3ccccc3)C(=O)[C@@H]1C(=O)OCC)CC2=O 587478225 RWNUDCXQMWYLAJ-ATIYNZHBSA-N 451.519 3.661 0 1 JHAF O=C(O)c1cc(Br)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587549881 YRIMYZCNAHPOJY-ZHRRBRCNSA-N 482.242 3.662 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(O)c(I)c2)N1 587737967 IPRIKYJQFHNBGK-NXSYQRQQSA-N 463.088 3.917 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)N1 587771164 VXNYIJREBTXGMG-ZDUSSCGKSA-N 461.331 3.952 0 1 JHAF CC(C)(C)OC(=O)N1CCN(CCOc2cccc([C@H]3NCCc4c(C(=O)O)cccc43)c2)CC1 963130473 JBTPUJVSPPFELX-XMMPIXPASA-N 481.593 3.551 0 1 JHAF NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)cc1 1857535888 QCOHCKQLOBRQPC-QHCPKHFHSA-N 473.577 3.561 0 1 JHAF C[C@H](O)CN1CCC2(CCN(CC[S@](=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1 1911572420 IDDVNJZVTRKKQW-KGMZSHBCSA-N 476.633 3.972 0 1 JHAF CCC(C)=CC(=O)O[C@H](C(=O)[C@H](O)[C@]1(C)CC[C@H](C(C)(C)C=C[C@H](C)C(=O)O)O1)[C@H](C)CC(=O)O 2356420104 OGFVGXHKWVSOCS-WLMQSULPSA-N 496.597 3.536 0 1 JHAF CC(=O)O[C@@H]1CC(=O)O[C@H]2C[C@@H](CCC(Cl)=CCC=C1C)O[C@@H]2[C@@H]1C=C(C)CC(=O)O1 2356467409 PJEGJKFSPOTQNK-XRYLAESTSA-N 452.931 3.892 0 1 JHAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCCC4)CCC[C@@H]3[C@H]2[C@H]1C 2356488253 GNJCGXSCPRGLRR-WXYBFKHDSA-N 473.610 3.772 0 1 JHAF Cc1c(C(=O)N[C@@H]2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCOCC3)cc12 4035603 UISDECBZUMBAHQ-OAQYLSRUSA-N 454.548 3.570 0 3 JHAF COc1ccc(CNC(=O)[C@@]2(C)Cc3c(-c4cccc(NC(C)=O)c4)ccnc3O2)cc1OC 61926775 YPPHFJCPEJMHEH-AREMUKBSSA-N 461.518 3.734 0 3 JHAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)on1 205222235 AQYYEEGNNBQVDY-LJQANCHMSA-N 494.548 3.860 0 3 JHAF O=C1c2ccccc2[C@]2(CC(O)=NC2=O)C(=O)N1Cc1nc2cc(C(F)(F)F)ccc2s1 597774 PQQXXUSIXVOGFT-FQEVSTJZSA-N 459.405 3.622 0 1 JHAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4055368 MPGAXIGCVWGODQ-AZUAARDMSA-N 462.930 3.610 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4O)cc3)cc2n(CCC)c1=O 13678732 UPKPXBLLHMEEHF-UHFFFAOYSA-N 476.533 3.701 0 1 JHAF Cc1cc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c(C)cc1CN 25967997 GJDJNBSHKVIDLY-IAPPQJPRSA-N 484.644 3.529 0 1 JHAF CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1 26186609 BVMFDIYNCISFGG-QHCPKHFHSA-N 469.607 3.578 0 1 JHAF COc1cc2oc(=O)cc(COC(=O)/C=C/c3ccc(OCCN(C)C)cc3)c2cc1OC 26393763 CLBPARPNOOPCTN-JXMROGBWSA-N 453.491 3.507 0 1 JHAF COc1cc2nc3c(c4c2c(c1OC)NCC4)Cc1cc(OCCCN2CCN(C)CC2)ccc1-3 27190544 JVXZATBLWAYCRB-UHFFFAOYSA-N 474.605 3.808 0 1 JHAF CNc1c(OC)ccc2c1C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C 28637136 NSFLDVWIIVEYBF-MSOLQXFVSA-N 491.338 3.677 0 1 JHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCSCC1 31905404 VXPRVUQNCLJWPW-OAQYLSRUSA-N 457.596 3.672 0 1 JHAF COc1ccc2cc(Cc3cn([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c4cccc(Cl)c34)ccc2c1 66105178 PIEUZEFTHYTZDV-RVFVQDDPSA-N 453.922 3.659 0 1 JHAF C[C@@H]1Cc2c(-c3ccccc3)nc3c(c2CO1)CN(S(=O)(=O)c1ccc2c(c1)OCCN2C)CC3 66167284 XPGMAZNEOYZQCM-GOSISDBHSA-N 491.613 3.785 0 1 JHAF O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2ccc(I)cc2)cs1 82193048 NZKZZZBQICKSBP-RDJZCZTQSA-N 483.375 3.679 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 82211710 KVKHSCMVZCICSY-DDEZESRTSA-N 477.646 3.645 0 1 JHAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 82214204 PXDAMWAIDIIRSP-IZZNHLLZSA-N 480.605 3.651 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(C(=O)Nc2ccccc2)C1 95666075 MLHHFKCNFPTCBQ-HSZRJFAPSA-N 460.578 3.731 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(CC2CCCCC2)CC1 95796004 ZRKITZYHNFGMNB-XMMPIXPASA-N 482.669 3.528 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)Nc2cccc(F)c2)C1 95868676 PUZBNPZLMREXFI-QFIPXVFZSA-N 464.541 3.860 0 1 JHAF O=C1N(c2ccccc2)c2nc(CN3CCCC3)[nH]c(=O)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103223489 IKLFANFGMGCMLN-NFBKMPQASA-N 462.598 3.629 0 1 JHAF COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO 136051291 KPJXDJRWFUDSEA-UHFFFAOYSA-N 473.551 3.747 0 1 JHAF NC(=O)c1nn(-c2ccc(O)cc2)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2 165832249 WKHRLLORYJXNCV-UHFFFAOYSA-N 459.893 3.743 0 1 JHAF CN1CCC[C@@H]1CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168562529 AKPXDVNEQLBKQA-YMQHIKHWSA-N 472.427 3.817 0 1 JHAF C/C1=C/[C@@H](C)CC/C=C\CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 169291037 RRUGEVGSYUICHY-DPIZYIEISA-N 459.583 3.566 0 1 JHAF CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)CN(C)C 208718403 YMYWDHUWWIBPRE-UHFFFAOYSA-N 476.499 3.890 0 1 JHAF CC1(C)[C@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)C1(Cl)Cl 210854772 ZBFFYJVXDBYQGJ-JKEMJCCQSA-N 478.380 3.509 0 1 JHAF CCN(C)c1ncc(Br)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261183711 WSGPUUURRPYPOT-KBXCAEBGSA-N 462.392 3.550 0 1 JHAF CCOC(=O)c1c[nH]c2ccc(OC)cc2c1=Nc1ccc(NCCCN2CCOCC2)cc1 473149857 KNPLOCNQXJFMRJ-UHFFFAOYSA-N 464.566 3.720 0 1 JHAF O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H]23 474609682 SKTZBJVKDJVRES-ZRRCRCOKSA-N 490.544 3.704 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)c(F)cc3[nH]2)C(C)C)cc1 586933317 PJZDHAWNROPLGS-LJQANCHMSA-N 497.390 3.776 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)[C@@H](C)O)cc1 586938741 QWZHADIXZHEZAF-JDNHERCYSA-N 479.864 3.524 0 1 JHAF O=S(=O)(c1ccc(Cl)c(-c2nc3cccc(I)c3[nH]2)c1)N1CCC1 586955469 JEVIWBWNWGMWQH-UHFFFAOYSA-N 473.723 3.882 0 1 JHAF O=C1Oc2ccccc2C(=O)[C@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccc(Cl)cc1 587368034 AAKCDERMQWWQKW-PKOBYXMFSA-N 461.861 3.834 0 1 JHAF O=C(N[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1)OCC1c2ccccc2-c2ccccc21 587553049 FDIILFMQABBSCB-OAHLLOKOSA-N 454.486 3.832 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)Oc3c2c(=O)n(C)c2ccccc32)N1 587770303 PSWQESCNRTWAMB-RKFFSXRUSA-N 457.299 3.527 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805687 HDGNMLCEJXAZOR-JCQPUDPBSA-N 494.357 3.906 0 1 JHAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4occc4c3)nc21 653801621 OAMASWGHRQKVDN-UHFFFAOYSA-N 468.441 3.929 0 1 JHAF O=C([C@@H]1CCC(=O)N1Cc1ccccc1Br)N1C[C@H]2C[C@@H](CN(Cc3ccccc3)C2)C1 653803314 SWDRBVQIXYVDIZ-HFMPRLQTSA-N 496.449 3.921 0 1 JHAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(c3ccc(OC)cc3)NCCc3cc(C)c(F)cc32)n1 962376764 QMQXSRNJSMEYEC-HHHXNRCGSA-N 495.551 3.782 0 1 JHAF NC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CCC[C@H](O)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772607688 DCYFOJKSNVUYSX-UQASEVPWSA-N 483.975 3.967 0 1 JHAF COc1ccc(C2=NN(C3CN(c4ncnc5ccsc45)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 1857555238 OTBLMOBBDWRQQX-ZWKOTPCHSA-N 475.574 3.726 0 1 JHAF O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccoc12 1857617637 VUBDLMOLGQFYGR-LKAHNZHJSA-N 486.568 3.501 0 1 JHAF Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1 1857745640 ZAJAKOFLUHRSSR-INIZCTEOSA-N 480.015 3.890 0 1 JHAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCc1ccc(N2CCNCC2)cc1 1857757302 KIIHQLYTKYLMOJ-UHFFFAOYSA-N 494.665 3.565 0 1 JHAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc(OCC=C(C)CC=CC(C)(C)O)cc3O[C@H]1CO2 2356587011 VXBXQMZYISYYKS-LBNVMWSVSA-N 496.556 3.970 0 1 JHAF Cc1cc(C)cc(N(CC(=O)N2CCn3c2nc2ccccc23)S(=O)(=O)c2c(C)noc2C)c1 6577232 GHPALESSAWNETH-UHFFFAOYSA-N 479.562 3.500 0 3 JHAF aggregator O=C(Cc1ccc(F)cc1)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12 9265231 XVRPKWVVANAIGR-UHFFFAOYSA-N 459.481 3.506 0 3 JHAF O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O 61948777 PCDRDSIREWWJNM-UHFFFAOYSA-N 464.518 3.733 0 3 JHAF COc1ccc(CCN2C(=O)COc3ccccc3[C@H]2C(=O)NCc2ccccc2)cc1OC 95600343 YTQYMMGMTWXWAS-SANMLTNESA-N 460.530 3.525 0 3 JHAF N=C(N)c1ccc(NC(=O)c2ccc3c(c2)N[C@@H](CC(=O)O)CN(CCc2ccccc2)C3)cc1 598995 LTQLHHJBHMSIOH-QHCPKHFHSA-N 471.561 3.536 0 1 JHAF COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c(OC)c(OC)c1OC 1650260 FQTCPUGUEKKPCH-UHFFFAOYSA-N 462.451 3.529 0 1 JHAF biogenic,in-vitro COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccccc2Cl)C(=O)[C@@]31C 2117819 LOAJOQRRLHJNAE-HWRSSNJWSA-N 480.952 3.570 0 1 JHAF biogenic CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NC[C@@H](O)CC 4152384 YWZNJDWKOWYDFA-LVWPNOBMSA-N 491.382 3.835 0 1 JHAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)Nc4ccccc4C(=O)OC)c32)cc1 8604231 QUZBSNSHOXHKIJ-UHFFFAOYSA-N 458.518 3.792 0 1 JHAF 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 13815065 WWSWYXNVCBLWNZ-CKXUUTQHSA-N 458.473 3.560 0 1 JHAF CN1C(=O)CC[C@H]2CN(CC[C@](C)(CN(C)S(=O)(=O)c3ccccc3)c3ccccc3)CC[C@H]21 28129205 QPHAZZUHBRVUDC-GEWUYGHSSA-N 483.678 3.598 0 1 JHAF CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N(C)[C@H]2CCNC2)C1 28132317 SDBVPJBCYGPPHN-VXKWHMMOSA-N 474.527 3.932 0 1 JHAF CC(C)NC(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553704 JARVZISYARUPPQ-YMJLIAMPSA-N 458.628 3.612 0 1 JHAF biogenic CCC[C@@H](C(=O)NC(C)(C)C)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1c1ccccc1 45302193 DVJFGXLRPSRMDP-VXKWHMMOSA-N 464.566 3.864 0 1 JHAF Cc1cc(N2CC[C@H](N)C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 49020143 NPKNHWRWDNDLPC-LAUBAEHRSA-N 478.984 3.563 0 1 JHAF O=C(NCc1ccc(F)cc1)[C@H](CCO)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 66102492 UKBYZVDSDOSKFO-SANMLTNESA-N 497.561 3.878 0 1 JHAF CC(C)NC[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1 66252404 KTOSTKQYNJBYHF-PKOBYXMFSA-N 474.074 3.943 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C)C[C@H]1C 95691619 PXVIPBIFKVRXRA-SAHWJRBASA-N 457.546 3.514 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(Cc2cocn2)C[C@H]1C 95692766 MYQCBFUDPAPJCT-RRQZXNHTSA-N 498.624 3.810 0 1 JHAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2OC)[C@H](CO)N3)c1 95877873 NWUIWMLTGHKBME-CHZKFRDHSA-N 480.586 3.909 0 1 JHAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCCCC2)O1)NCc1ccc(Cl)cc1 95885205 MCKFIEVSSLZOEI-JLLPCOHGSA-N 465.034 3.536 0 1 JHAF COc1ccc(OC)c([C@@H]2NC(=O)NC(c3ccc(Cl)cc3)=C2c2ccc(S(N)(=O)=O)cc2)c1 103262444 UIBLICUEAKDJNB-QHCPKHFHSA-N 499.976 3.927 0 1 JHAF CC1(C)C(=O)N(C2[C@@H]3CC4C[C@@H]2CC(c2nn[nH]n2)(C4)C3)C[C@@H]1COc1ccc(C(F)(F)F)cn1 137952011 JIPIIKUPMSVLEL-KFZQYPFVSA-N 490.530 3.623 0 1 JHAF CCN1[C@@H](C)CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)C[C@H]1C 221318974 MNPXDFVGSLMIRV-KDURUIRLSA-N 488.640 3.892 0 1 JHAF CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1 261187585 XYMGBQVLIQVGBW-MXVIHJGJSA-N 492.605 3.643 0 1 JHAF O=C(c1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2c1)N1CCN(CCO)CC1 587111183 ANESKXCIEGTYKF-UHFFFAOYSA-N 469.467 3.547 0 1 JHAF COC1=C(c2ccc(O)cc2)Oc2cc(O)c(OC)c(O)c2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587449441 BNEOZHACSLLGEX-CHAGWJKLSA-N 490.464 3.871 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCSCC3)nc3ccccn3c2=O)N1 587858054 XNTQULMHPCFFQZ-RNODOKPDSA-N 489.414 3.773 0 1 JHAF O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2ccnc2)CC1 653720289 WCCUFVDQOJTSAT-DHIUTWEWSA-N 462.481 3.551 0 1 JHAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1cnccn1 653737477 IYZBRQAAJGEDNI-JXFKEZNVSA-N 489.571 3.984 0 1 JHAF NS(=O)(=O)c1ccc2c(c1)CCC[C@@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962635120 ILLWGEYLVRFJOD-YIXXDRMTSA-N 459.615 3.661 0 1 JHAF COc1cc([C@H]2NC(=O)N(C)C3=C2[C@@]2(CCC3)NCCc3c(C(=O)O)cccc32)cc(OC)c1OC 963132618 RCEHEVRQVNFONJ-KCWPFWIISA-N 493.560 3.586 0 1 JHAF CC(C)N1CCc2c(sc(NC(=O)CCNCC(=O)O)c2-c2nc3ccccc3s2)C1 1857583908 VDXFJWABKKBOHV-UHFFFAOYSA-N 458.609 3.794 0 1 JHAF C[C@@H]1C(=O)N(c2cccc(Cc3nnc(O)c4ccccc34)c2)C(=O)N1CCN1CCCCC1 1857597251 ZWIJIYBVDHELPS-GOSISDBHSA-N 459.550 3.569 0 1 JHAF C[C@H](O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857616174 NHZYLBMUIRAQBT-HNNXBMFYSA-N 454.552 3.987 0 1 JHAF COc1cc2c(cc1OC)C(=O)N(Cc1coc(-c3ccccc3)n1)C(=CN1CCOCC1)N2 1857622288 GGWPPISTYWDNNO-UHFFFAOYSA-N 462.506 3.558 0 1 JHAF COc1ccc2c(=O)c(OCCCCN3CCOCC3)c(-c3ccc(OC)c(OC)c3)oc2c1 1857770635 KEIJQMIMBSDIKF-UHFFFAOYSA-N 469.534 3.977 0 1 JHAF CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)C=Cc2ccccc2)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356428551 PIKYWSMFUHQKOS-URORMMCBSA-N 489.616 3.920 0 1 JHAF C[C@H](C=C1C(=O)N(C)[C@H](C[C@@H](CO)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356550433 GDHLAVHINSNNNB-KHQFGBGNSA-N 475.027 3.544 0 1 JHAF COc1c(OC)c(O)c2c(=O)c(C)c(C=Cc3cc(OC(C)=O)cc(OC(C)=O)c3)oc2c1OC 2356868593 XDNKUKQCGIZSCU-UHFFFAOYSA-N 484.457 3.854 0 1 JHAF CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 101479424 WFSYATBEJTUDQA-WQNUPBJZSA-N 493.644 3.882 0 3 JHAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NC[C@@H](O)CC 4152386 YWZNJDWKOWYDFA-GNSUPJDDSA-N 491.382 3.835 0 1 JHAF CCOC(=O)c1cc(CCn2cnc3c2NC=NC[C@@H]3O)c2cc(Br)ccc2c1 13861942 LROMFLPKEXQPSI-SFHVURJKSA-N 457.328 3.705 0 1 JHAF COc1cc(CCc2cccc(O)c2)c2c(c1)O[C@@H](c1cc(OC)c(O)c(OC)c1)[C@@H](O)C2 14697296 WDWBDTMIXFXVMO-LVXARBLLSA-N 452.503 3.946 0 1 JHAF biogenic Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COc2ccccc2)n1 15672626 KQBOIZTWXBPPCL-FBILRYNDSA-N 485.632 3.891 0 1 JHAF biogenic CC(=O)c1ccc(/C=C/C(=O)NC[C@H]2CN(c3ccc(C4CCS(=O)CC4)c(F)c3)C(=O)O2)cc1 27411989 RFLGEEFDMCXVAL-IKAWMALJSA-N 498.576 3.809 0 1 JHAF O=C(O)C[C@H](CCC1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2 28365723 UTZKZXUOMXIIQE-NRFANRHFSA-N 479.577 3.988 0 1 JHAF Nc1nc(NC[C@H]2CCCN2Cc2c(Cl)cccc2Cl)nc2nc(-c3ccco3)nn12 28384193 VGXOASSIHCKKGD-GFCCVEGCSA-N 459.341 3.745 0 1 JHAF O=c1ccn(C[C@H](CCO)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 36185096 JJLMJGFFDAUTAW-QFIPXVFZSA-N 456.542 3.544 0 1 JHAF CC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 40441820 WNTSIEPLTIQXKX-HKPPHUQOSA-N 452.950 3.713 0 1 JHAF Cc1ccccc1OC[C@@H](O)CN1CCC(C2CCN(C[C@H](O)COc3ccccc3C)CC2)CC1 45188817 GPDXNGKTIXQJFC-NSOVKSMOSA-N 496.692 3.907 0 1 JHAF COc1cc2nc(N3CCCN(C(=O)c4ccncc4)CC3)nc(NCc3ccco3)c2cc1OC 82118930 DCRVHLJQABTMBG-UHFFFAOYSA-N 488.548 3.600 0 1 JHAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCCCc3ccccc3)c2cc1OC 82131173 BDKWJTQIFWRGQQ-UHFFFAOYSA-N 485.592 3.808 0 1 JHAF CC[C@H]1COc2c(N3CCN(C)CC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 95553676 ADTNRWZCOMTXFC-CKMRVLJOSA-N 490.648 3.795 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cccnc5)C[C@H]34)cc2)cc1 95875684 BRTODLBRZJDUON-MPFGFTFXSA-N 484.644 3.875 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]1CO2 95888507 JIMJHZIUMLVXBA-RRPUWOKSSA-N 465.550 3.835 0 1 JHAF CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(Cl)cc23)cc1 103135394 KGEDWQKYPBQNEU-UHFFFAOYSA-N 454.914 3.658 0 1 JHAF O=C(NC1CCCCCC1)c1cccn(Cc2cccc(I)c2)c1=O 103263573 SAFCFWSMQRVAMH-UHFFFAOYSA-N 450.320 3.954 0 1 JHAF NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2cc(O)ccc21 148461836 ZDZQIRVLHDDIJB-SFHVURJKSA-N 491.426 3.807 0 1 JHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCOC[C@@H]6C)cc5[nH]4)c3N)ccc2[nH]1 150104143 PKDVKKBPKSYAPH-HNNXBMFYSA-N 469.549 3.572 0 1 JHAF C[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccn2)C1 150215222 PQOVWDIJLRLJSN-SUWGRFLFSA-N 492.586 3.853 0 1 JHAF CCc1nccc(Nc2nccc(-c3ccn([C@@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)n1 169701519 DBARSBAHAZPNAI-IBGZPJMESA-N 466.904 3.776 0 1 JHAF COc1ccc(Cc2nc(C)nn2-c2cc([C@@H]3C[C@@H]3c3nnc(C)s3)nc(C)n2)cc1OC 205272804 XCGYNZNKUZYWCY-SJORKVTESA-N 463.567 3.713 0 1 JHAF CC(C)[C@H]1CN(C)[C@@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(Cl)cn3)n[nH]c2C1(C)C 261126349 KFZHVKCGWJCAJH-KBXCAEBGSA-N 474.009 3.542 0 1 JHAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 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IHSWJVIOJUWCND-UGKGYDQZSA-N 487.641 3.978 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)Cc2ccccc2OC)C1 82200465 GWJJKIQYZBYBDL-PKTZIBPZSA-N 456.558 3.522 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95680903 NTCMCLUYKCQYHV-DFIYOIEZSA-N 497.640 3.619 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCOCC1)[C@@H](C)CO2 95686970 KHSRZDZIOGKMCP-RLSLOFABSA-N 489.657 3.658 0 1 JHAF COC(=O)c1c(CNC(=O)c2cccc(OC)c2)c(=O)c2ccc(OC)cc2n1-c1ccccc1 96170253 CJADSWHBTAMJHW-UHFFFAOYSA-N 472.497 3.725 0 1 JHAF COc1c(OC)c2c(c(C(F)(F)F)c1OC)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2 103300688 ISWDXHABZRKFDN-HNNXBMFYSA-N 467.440 3.890 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c1 104251020 UZBUGMOYYWQNLI-ZCYQVOJMSA-N 485.028 3.584 0 1 JHAF NC(=O)[C@@H]1CCCN1CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146570258 BASUABXUMPAUIH-NRFANRHFSA-N 465.623 3.541 0 1 JHAF COc1ccccc1N1CCN(CCCCCN2C(=O)N(C)C(=O)[C@]2(C)c2ccccc2)CC1 169311168 ITZLTUNYOOOFFZ-MHZLTWQESA-N 464.610 3.797 0 1 JHAF COC(=O)COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695141 GASQONKTEMWBOQ-DHIUTWEWSA-N 490.512 3.782 0 1 JHAF CCN(CC)CCNC(=O)COc1ccc(Nc2nc(C)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1 203008108 HORSTNVJYWUWSR-UHFFFAOYSA-N 478.601 3.710 0 1 JHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586954018 XUJZOMPSFWRILY-UHFFFAOYSA-N 488.494 3.781 0 1 JHAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc12 587091769 OTHUEMGCNSTQOK-UHFFFAOYSA-N 468.379 3.835 0 1 JHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Br)c(C)c(C)c3[nH]2)c1 587232557 ZMOFJQWZKBZPKU-UHFFFAOYSA-N 473.371 3.890 0 1 JHAF COC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1OC 587238054 AMPSWBAVVUUQTF-MYXDTRPFSA-N 459.543 3.913 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cccc(I)c12 587566716 AGDJDPADGUWGOX-UTKZUKDTSA-N 485.233 3.806 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587806570 KBUIPEXKZAVHQK-IPQOISQHSA-N 480.330 3.781 0 1 JHAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 653811141 VXRJZMFRYGYVLD-INIZCTEOSA-N 461.567 3.944 0 1 JHAF CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2[C@@]1(C(=O)O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962927476 VPFQGFJMZUYIMQ-CYFHSJPUSA-N 479.529 3.705 0 1 JHAF COc1cccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962964002 JCOHIZLRCXRAJM-VGSWGCGISA-N 462.836 3.544 0 1 JHAF C=CC(=O)N1CC([C@]2(C)CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1 1772571397 RYGTZAWGFXGEJH-SANMLTNESA-N 457.534 3.617 0 1 JHAF COc1cc(C2CC2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772587264 GCYITIUFGLXGAY-UHFFFAOYSA-N 455.467 3.805 0 1 JHAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C 1772652408 NWCGLZSPRJCLHZ-NRFANRHFSA-N 498.580 3.863 0 1 JHAF CCn1c([C@](O)(c2ccccc2)c2ccc(F)cc2F)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857592150 OHLWRZZZKPDVQX-DXPJPUQTSA-N 465.500 3.729 0 1 JHAF CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC(=O)Nc3ccccc3)O2)no1 2356300006 RXYRNAXBWTYDEN-HVCNVCAESA-N 464.566 3.579 0 1 JHAF CC1(C)CC[C@]2(CC[C@]3(C)[C@H](C=C[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2O)C1 2356439916 IBNJCYWYSHQWTG-OZWHFLIASA-N 476.698 3.665 0 1 JHAF C=CC(C)=CC[C@]1(C)[C@H](C)CC(=O)[C@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]2C[C@@H](OC(C)=O)C[C@@H]31 2356747309 IHEGPSNNXNVYDQ-TYRKUMNESA-N 476.566 3.877 0 1 JHAF COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C 203458285 LYJIUUIVEHCQBD-LPUWMQPKSA-N 486.609 3.907 0 3 JHAF COCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)[C@]2(C(=O)OC)CCCCC=C12 203464190 FLCQSHXVCSZIFE-NEKDWFFYSA-N 478.589 3.958 0 3 JHAF CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2C)cc(-c2nnnn2C)c1 3948520 WNUYDCDUHGVMLS-AVRDEDQJSA-N 479.604 3.901 0 1 JHAF COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4C[C@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 4175389 CNSUXOYAIZBGRY-VDTWJFOSSA-N 472.578 3.948 0 1 JHAF in-vitro 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)CCc1cccc(Br)c1 13602252 WQTAMLNLGGTKSE-SGWQTGJRSA-N 467.400 3.858 0 1 JHAF O=S(=O)(/C=C/c1cc(F)c(F)c(F)c1)CS(=O)(=O)/C=C/c1cc(F)c(F)c(F)c1 28639934 TXPAMWKPVOVSMS-ZPUQHVIOSA-N 456.385 3.950 0 1 JHAF O=C(O)C[C@@H]1NC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21 29128478 NZJGUOQPKYELQI-NRFANRHFSA-N 484.516 3.668 0 1 JHAF Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1c(F)cccc1F 43119950 ZOSBVSQWSFPSNL-UHFFFAOYSA-N 450.445 3.995 0 1 JHAF CCN(CC)CCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)c3ccccc23)c2ccccc21 49036499 VEYRIJHOTZSUIN-QHCPKHFHSA-N 495.645 3.989 0 1 JHAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(N)=O)C2)cs1 82069529 HSEHSGKVSJZGLO-GOSISDBHSA-N 493.589 3.537 0 1 JHAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H]2CO)cs1 82072888 XXVMHRWFNNFIOQ-GOSISDBHSA-N 466.563 3.797 0 1 JHAF COc1cc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc(NC[C@H]3CCCO3)c2cc1OC 82125465 JBAUUERUCNMXFP-OAQYLSRUSA-N 491.592 3.767 0 1 JHAF COc1cc2nc(NC[C@H]3CCCO3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82131045 PYGJXYFPHNKJGH-QGZVFWFLSA-N 468.554 3.910 0 1 JHAF CC(=O)c1ccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2C2CCCC2)cc1 82191324 XWVJRQZRECGELS-FQEVSTJZSA-N 491.548 3.546 0 1 JHAF CCOC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95678609 SVRUDDLQEWNAQN-GLDPYIMESA-N 454.567 3.800 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(C)C[C@H]1C 95687943 NCPASTZVHAAAHX-SAHWJRBASA-N 472.561 3.906 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(Cc2nccs2)CC1 95796038 XNHIKGPNQPUIBY-QFIPXVFZSA-N 466.651 3.936 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CCN(C(=O)NC(C)C)CC1 95864589 DXLSNKZXNOUZHK-HSZRJFAPSA-N 490.604 3.818 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]1CO2 95888633 JCDCQLSRLVBDQV-WPYKKVEZSA-N 480.565 3.626 0 1 JHAF CNC(=O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1 101469876 YEBFCGFMUQJOCV-CFVMTHIKSA-N 489.502 3.665 0 1 JHAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104266306 HMEOBMUEXIZUBT-RPBOFIJWSA-N 458.647 3.853 0 1 JHAF O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cc2ccccc2o1 110931881 LVAYFGCBGZQRPH-DHIUTWEWSA-N 480.948 3.760 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCCN(C)CC3)cc2)n1 142061382 IGKQUNYIHIDFCW-SIKLNZKXSA-N 452.603 3.768 0 1 JHAF C[C@@H](Oc1cc(-c2cccc(S(C)(=O)=O)c2)cnc1N)c1cc(F)ccc1-n1nccn1 169352669 BCKZYTLSGWMFTG-CQSZACIVSA-N 453.499 3.594 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cc(F)ccc21 205039355 XCJCXSBFQARURI-DPMMWBKBSA-N 487.894 3.811 0 1 JHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N(CCO)C3CCCCC3)cc2F)cn1 212155022 CFXQIMNZEJOFFF-UHFFFAOYSA-N 470.570 3.848 0 1 JHAF CC1=C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@H](O)CCC[C@H](C)C/C=C/[C@@H]3[C@H](O)[C@H]1C 238771652 SNSWAMZRGGATSG-YJWDQQSASA-N 479.617 3.636 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299885664 VUTPORKXHLWNNS-VCOUNFBDSA-N 455.942 3.615 0 1 JHAF Cc1nc2[nH]c(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1Br 586941259 IMJBZQWRWJKSBT-UHFFFAOYSA-N 474.384 3.727 0 1 JHAF O=C(O)CCNS(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586994233 QXZZWOYELAEZTQ-UHFFFAOYSA-N 474.494 3.572 0 1 JHAF CC1=C(c2ccc3nc(-c4ccccc4NS(=O)(=O)c4ccc(F)cc4)[nH]c3c2)NNC(=O)C1 587170159 KSDSTGSFKHMLMI-UHFFFAOYSA-N 477.521 3.925 0 1 JHAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CS(C)(=O)=O 587609343 VCKKKDUFNSQCJN-XUZZJYLKSA-N 454.500 3.822 0 1 JHAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587760848 MFAPFSUKXIETCU-GRUTVOCESA-N 473.342 3.839 0 1 JHAF CC(=O)c1ccc2c(c1)[C@](c1ccc(F)cc1)(c1cnn[nH]1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621279 IUZWXPKNVYMLNF-NBGIEHNGSA-N 480.496 3.685 0 1 JHAF O=C(NC1CCS(=O)(=O)CC1)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772571459 IGDZTVPOTATZCX-UHFFFAOYSA-N 465.453 3.748 0 1 JHAF CCCN1CCO[C@@H]2c3cc(OCCCCN4C(=O)c5ccccc5C4=O)ccc3OC[C@H]21 1857548661 UPNHRBCDSZJKGL-ISKFKSNPSA-N 450.535 3.686 0 1 JHAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCN2CCCCC2)c(OC)c1 1857559696 SVKVYOGDWRHZIJ-UHFFFAOYSA-N 486.609 3.921 0 1 JHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)CCNC2 1857594058 HMVSVCPTGQDFAS-UHFFFAOYSA-N 496.662 3.636 0 1 JHAF CNC(=O)c1ccc(Nc2nc(Cc3ccccc3)[nH]c3nc4ccc(-c5nnn(C)n5)cc4c2-3)cc1 1857605986 GLPIUDZTEQSLSB-UHFFFAOYSA-N 489.543 3.947 0 1 JHAF CO[C@@H]1[C@@H]2[C@H](CC[C@]3(C)[C@H](O)[C@@H]4[C@H](O)[C@H](C)C[C@@]4(OC(=O)c4ccccc4)C(=O)[C@]13C)C2(C)C 2356414632 MEXBEYZBKLMZMO-YRPADUBISA-N 470.606 3.636 0 1 JHAF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)C=CCCC=CCC[C@H]1C 2356458246 JMMMWKAJHBCSAV-LNIHCYRDSA-N 459.583 3.566 0 1 JHAF C[C@@H](O)[C@@H]1CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356729816 MLCCDIGUABIIFB-MDJBYAARSA-N 496.644 3.772 0 1 JHAF CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12 12726582 PWQUBOTUHBDYSW-NUFXCCFXSA-N 493.535 3.906 0 3 JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4296597 OGUUQGUVSMOTRF-VWNXMTODSA-N 485.968 3.578 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1cccc(Cl)c1)n2C 8608031 HZUZCFNCYOSXHP-UHFFFAOYSA-N 463.991 3.921 0 1 JHAF CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1F 13674914 QGSYCKKZFPLTMQ-UBFVSLLYSA-N 497.586 3.687 0 1 JHAF in-vitro COc1ccc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)cc1 17252812 ODMPWZTVXJOXSM-MNCIPDHPSA-N 482.558 3.702 0 1 JHAF CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2conc2-c2cccc(C(=N)N)c2)cc1 27758557 GBHRGFDZVUNZDA-UHFFFAOYSA-N 460.515 3.948 0 1 JHAF CN(C(=O)CNC(=O)[C@H](N)Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 27866921 AQLNUGXATVURJG-OAQYLSRUSA-N 484.383 3.873 0 1 JHAF COC(=O)c1ccccc1Cn1c(=O)n(Cc2nc3ccccc3n2CCN(C)C)c2ccccc21 28569544 MEZQYCPNJOAOGS-UHFFFAOYSA-N 483.572 3.598 0 1 JHAF CC(C)(CNC(=O)c1ccc(-n2ccccc2=O)cc1)NC(=O)c1ccc2c(Cl)c[nH]c2c1 28822826 PCIFBPUEOJKFOX-UHFFFAOYSA-N 462.937 3.911 0 1 JHAF O=C1Nc2ccc(N3CCOC3=O)cc2[C@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45256075 HTQWMIDJYLWWKA-LJQANCHMSA-N 453.348 3.532 0 1 JHAF Cc1ccc(N2CC[C@H](O)C2)cc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O 59298816 WPHOSKGCIALKIW-INIZCTEOSA-N 481.902 3.727 0 1 JHAF CCOC(=O)CCc1c(C)nc(CC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1=O 73278028 MLTZGAIPDBWYAS-UHFFFAOYSA-N 472.549 3.505 0 1 JHAF COc1ccc(-c2c(Br)[nH]c(C(=O)OCCN(C)C)c2Br)cc1OC 84668676 JSVWOHLLCAZQQM-UHFFFAOYSA-N 476.165 3.942 0 1 JHAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)Cc1ccnc(F)c1 95563368 JZXDZIZXVVZIMA-MRXNPFEDSA-N 499.564 3.949 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95690132 BCUUTPUMPAWJAT-YGKZAACZSA-N 472.561 3.906 0 1 JHAF CC(=O)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117683038 ILSJQLHZVCNYKY-UHFFFAOYSA-N 456.554 3.902 0 1 JHAF CC(C)Oc1ccccc1CNC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168372026 HHYPFGGNTOKGJH-PZXVYJQKSA-N 479.665 3.911 0 1 JHAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCC2(CC1)OCC1(COC1)CO2 169346006 DKLNJKTZLAUXSK-UHFFFAOYSA-N 485.890 3.880 0 1 JHAF COC(=O)[C@@H]1[C@@H](c2ccc(Br)c(I)c2)C[C@@H]2CC[C@@H]1N2C 169359492 FLRKODJHXZSQQX-IDTSFGKNSA-N 464.141 3.793 0 1 JHAF COc1cccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)c1 169361401 OVDBMYJIRRBBKC-FKCDAAJZSA-N 452.570 3.960 0 1 JHAF CCc1nn(Cc2cnn([C@H]3CCNC[C@H]3F)c2)c2cccc(NC(=O)c3cnc4ccccn34)c12 169706556 QIGBEHIZQCAKMK-NQIIRXRSSA-N 486.555 3.616 0 1 JHAF O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCN[C@H]2CCOC2=O)c1 205518214 XZTGPNPNISFWHR-AWEZNQCLSA-N 490.290 3.916 0 1 JHAF Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)cn1 224446619 RTJVFTKAJRSVMA-QGZVFWFLSA-N 459.428 3.569 0 1 JHAF CC(C)=CCc1c(O)c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@H]2O 238735769 DVMXYUXKBZIKKF-OEOAZWSVSA-N 456.491 3.584 0 1 JHAF CCOC(=O)[C@@H]1[C@H](c2ccco2)N(C)[C@@H](c2ccco2)[C@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 253676538 GHLVIULQQMFPFK-MPJJRAAHSA-N 491.949 3.852 0 1 JHAF CC1=C[C@H]2[C@]3(C)C[C@@H](C4=C3[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]4(C)O)[C@@]23[C@@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]3(C)O 255212800 GMKDAIKQCOMFGO-QXGGQBKLSA-N 496.644 3.947 0 1 JHAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 299883806 SAIOGDRXBGSEQY-QQSVUBKYSA-N 488.584 3.563 0 1 JHAF CN(C)C(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586958021 FVEHJRRGDCGPLH-HVETUWLQSA-N 452.580 3.959 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5cccnc5N(C)C)nc4c3)cc2)CC1 587196472 WNBUDLVIVWINOE-UHFFFAOYSA-N 483.620 3.733 0 1 JHAF COc1ccc2c(c1)CC[C@](N)(c1nc3c(Br)cnc(Br)c3[nH]1)C2 587246182 DGWWQORAYILRFR-QGZVFWFLSA-N 452.150 3.834 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347468 DPNGVADVLSOZTM-SHQCIBLASA-N 494.471 3.935 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(I)cccc12 587571313 QFRJXTVQXBZLJC-KKSFZXQISA-N 485.233 3.806 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCN3CCN(C)CC3)cc2)N1 587764549 FUNWVFZGOUTQGX-HJPURHCSSA-N 462.407 3.838 0 1 JHAF COc1ccc(C2(c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)CC3(CCC3)C2)cc1 587934537 CMGFNJOVNJLVTH-UHFFFAOYSA-N 467.591 3.843 0 1 JHAF O=S1(=O)C[C@H]2CN(Cc3ccccc3)C[C@H]1[C@@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962628267 AGYYHISQKZHVIC-OKYDJYPCSA-N 499.680 3.558 0 1 JHAF Cc1ccc2c(c1N)[C@@]1(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)c1ccccc1C2=O 962967814 CBYYELXWWQYOCJ-BXKMTCNYSA-N 454.860 3.944 0 1 JHAF COc1cccc(NC(=O)COc2ccc([C@H]3NC[C@H]4CC(=O)N(C)c5cccc3c54)cc2OC)c1 963015393 AZBGQZZGYPGZTG-KWMCUTETSA-N 487.556 3.864 0 1 JHAF Cn1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1=O 963020721 QOINWBOFLPKBGM-RBBKRZOGSA-N 461.905 3.761 0 1 JHAF COc1ccc(OC)c([C@@]2(CCC3OCCCO3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963235815 VNBCWYUXUDMCGA-WNCULLNHSA-N 478.545 3.638 0 1 JHAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C(=O)N1CCC(C(N)=O)CC1)c1c[nH]c2ccccc12 963243434 SIQDUWRAFVCWHA-VKGTZQKMSA-N 458.606 3.792 0 1 JHAF Cc1cccc2c1[C@](Cc1ccc(O)cc1)(C(=O)O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862561 CANAQCIXXYMSJY-IQGLISFBSA-N 455.507 3.860 0 1 JHAF O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857578161 JEWXNVRHGFXGLX-UHFFFAOYSA-N 464.469 3.792 0 1 JHAF CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@]2(C)CC[C@@]34[C@@H]2[C@H]3[C@@H](C(C)C)CC[C@H]4C)[C@@H](O)[C@H]1O 2356679400 SXLHYYKUUPZWRV-RIGNZXDPSA-N 450.616 3.835 0 1 JHAF Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc32)CC1 8671800 MNRTUFLSGVMTKF-CMDGGOBGSA-N 467.547 3.736 0 3 JHAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61902755 RIPHHOJODAJGKO-LJQANCHMSA-N 475.781 3.685 0 3 JHAF CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCCOC)C2 95599621 GXXIBUILIXEGEG-DFHRPNOPSA-N 478.589 3.958 0 3 JHAF CNC(=S)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 760220 SEUSUJAXGIRYMV-VXKWHMMOSA-N 494.661 3.694 0 1 JHAF COc1ccc(CCNC(=O)[C@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2134872 JMLWAZOEJXZZRV-NEKDWFFYSA-N 488.588 3.596 0 1 JHAF biogenic CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCOCC3)cnn2-c2ccc(F)cc2F)CC1 9228029 ODVFXHYEKVMNRK-UHFFFAOYSA-N 476.524 3.737 0 1 JHAF CN(C(=O)c1ccc(C(=N)N)cc1)[C@H](c1ccccc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 13779880 ZXXPILHXEAASMZ-HSZRJFAPSA-N 478.593 3.523 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](CN[C@@H](C)c2cccc(OC)c2)Cc2ccccc2)cc1 26148917 PLYWZGRFLDDWRF-SIKLNZKXSA-N 454.592 3.944 0 1 JHAF CC(C)CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O 26269001 OQIVOWDCOPZARW-PBXXJUDPSA-N 462.594 3.650 0 1 JHAF O=C(O)C[C@H](OC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl 26938915 KASJLWNCAKLVHT-INIZCTEOSA-N 455.246 3.916 0 1 JHAF CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 28471339 OKJCTYIBYIJQGH-BDYUSTAISA-N 494.680 3.552 0 1 JHAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCCc4c(N)cccc43)C(F)(F)F)cc12 35850224 PLZSQYPZYXBNFP-MCMMXHMISA-N 461.440 3.821 0 1 JHAF Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)N(C)C)CC4)cc3)sc2c1 40875480 OJDZZRQUXWMLGY-UHFFFAOYSA-N 458.609 3.729 0 1 JHAF COc1ccc(Cl)cc1N1CCN(CCN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N=C2C)CC1 40939576 GXIHDCBHBVUTQG-XZOQPEGZSA-N 471.026 3.947 0 1 JHAF Cc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@H](C)C(F)(F)F)CC2)cc1 53298449 YRKJFINZSLAPHA-MRXNPFEDSA-N 470.513 3.691 0 1 JHAF c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cn[nH]c2c1 64512112 VDTQYGNZODTYOJ-UHFFFAOYSA-N 472.553 3.513 0 1 JHAF O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCCNCC1)c1coc(-c2ccc3ccccc3c2)n1 82086074 QQXHZXWJTWFSCS-SANMLTNESA-N 498.583 3.632 0 1 JHAF COCCCC(=O)O[C@@H](CCc1ccc(O)c(OC)c1)C[C@@H](CCC[C@H](C)O)OC(C)=O 85596875 LDNGGYVXNMZIEY-WMQCIHAUSA-N 454.560 3.545 0 1 JHAF biogenic,in-vitro CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C 95690967 DKSPUDZDLBRLRD-UNVFRBQDSA-N 494.636 3.826 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95708521 YMTIGPHBWRMBLX-WYEJZRMESA-N 478.568 3.635 0 1 JHAF CC(=O)O[C@H]1/C=C\[C@@](C)(O)C[C@H](C)C/C=C/[C@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 100257268 WFSYATBEJTUDQA-RBCCYXMBSA-N 493.644 3.882 0 1 JHAF endogenous,in-man COc1cc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2C)cc(OC)c1OC 101472104 FGVKOLBONMYSQT-UHFFFAOYSA-N 481.534 3.538 0 1 JHAF COc1ccc(-c2cn(C/C=C\COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)nn2)cc1 103244649 NTXBCVCHLXKGIG-LLHWWHOWSA-N 473.533 3.918 0 1 JHAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cccc3ccccc23)CC1 104215627 WUGHDFPJGWGXOJ-YTMVLYRLSA-N 499.659 3.751 0 1 JHAF CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2ccn3-c2ccccc2C#N)C1=O 144272311 XVSPJSXQUDWMJL-CVDCTZTESA-N 493.567 3.520 0 1 JHAF O=C1[C@H]2[C@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1 169364873 JXPYAVLUQLNPBY-YHDSQAASSA-N 478.559 3.814 0 1 JHAF O=C1N=C[C@@H](C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1 169716461 PLQHNFLSZUTLDO-NFBKMPQASA-N 472.511 3.941 0 1 JHAF O=C(NCC1CC1)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207121189 GETDCJGWLFFQMJ-GFCCVEGCSA-N 451.577 3.969 0 1 JHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC[C@@](O)(c4ccccc4)C3)cc2F)cn1 224793280 FFSVHJCMTXISJD-SANMLTNESA-N 490.560 3.814 0 1 JHAF CC(=O)N[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@H]4CC[C@@H]3[C@]1(C)CO 255249247 NVPXTNDCAITSIR-BKZKDNLRSA-N 460.703 3.824 0 1 JHAF C[C@@H]1C[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@H](O)[C@]6(O)OC(=O)[C@@]5(CC[C@@H]4[C@@]3(C)CC[C@@]2(C)[C@H](O)C1=O)[C@H]6C 255269917 TWNKKYKNBCSENE-MQHMOUORSA-N 488.665 3.844 0 1 JHAF CCCCCC[P@](=O)(O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC 299804488 LANGUDIQFDAOQB-YADHBBJMSA-N 478.574 3.711 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cccc(O)c4[nH]3)cccc12 586944448 WBHUISIULZVBRM-SFHVURJKSA-N 467.595 3.636 0 1 JHAF O=C(Nc1nc(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cs1)c1cccc(O)c1 587019586 OYTHVRURZKKMMJ-UHFFFAOYSA-N 473.518 3.627 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](N)Cc4ccc(O)c(Cl)c4)[nH]c3c2)cc1 587052005 JAGOROIRGYUNPK-GOSISDBHSA-N 472.954 3.974 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCO5)cn3C2CC2)CC1 587172611 ILLFQUMOVZIKAJ-UHFFFAOYSA-N 475.524 3.889 0 1 JHAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCN1CCOCC1 587774078 MFCQWMLHSNLJFO-NPMXOYFQSA-N 479.390 3.931 0 1 JHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1cnc(N3CCCC3)nc1)N2C(=O)OC(C)(C)C 962713067 SJXRTNGSSYIIDC-HFZDXXHNSA-N 482.556 3.957 0 1 JHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12CC(=O)O[C@@H](C)C2 962988190 FUBYFIWRRYWHDI-LMKMVOKYSA-N 471.937 3.936 0 1 JHAF CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)cnc1Oc1ccc(F)cc1F 1772573386 CPPJYPBEKJVVAT-UHFFFAOYSA-N 465.478 3.678 0 1 JHAF COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@H](C(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C 1772582268 YVDLNPCTVICUIF-CKNGIIGNSA-N 495.551 3.628 0 1 JHAF Cc1nc2c(NCc3cccnc3)cc(Cl)nn2c1-c1cccc(S(=O)(=O)N(C)C)c1 1772582413 KJZPBPIXQPJWTE-UHFFFAOYSA-N 456.959 3.616 0 1 JHAF CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4o3)CC2)c1 1857535589 VGKVZFQYJAJYLD-FQEVSTJZSA-N 486.012 3.960 0 1 JHAF O=C(O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(OC(F)(F)F)c1 1857569264 PAORABHCETVZBY-UHFFFAOYSA-N 456.192 3.552 0 1 JHAF COc1ccc(CCN2C=N[C@H]3C(=O)NC(Cc4ccc(OCc5ccccc5)cc4)=N[C@H]32)cc1OC 1857610474 PEUPKQGPACRQGN-IZLXSDGUSA-N 498.583 3.635 0 1 JHAF O=S(=O)(NC1CCN(CCOc2cccc(Br)c2)CC1)c1cccc(Cl)c1 1857645724 ZBNVYFQLRPBHJC-UHFFFAOYSA-N 473.820 3.924 0 1 JHAF Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(S(=O)(=O)c3ccccc3)C2)n1 1857656601 FWFUJARQNYCRFV-LJQANCHMSA-N 461.547 3.982 0 1 JHAF COCC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]21CCC(=O)NCCc1c[nH]c2ccccc12 2356316961 GEUNVGPVFIEURH-NPLHHVMXSA-N 483.653 3.705 0 1 JHAF C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356837405 LJWRYQJSJWEUBF-DXBFWOACSA-N 496.721 3.640 0 1 JHAF O=C(CCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1 4092154 IRLBSCROMGWIRG-VWLOTQADSA-N 475.549 3.617 0 3 JHAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1cccc(NC(=O)CCC(=O)O)c1 27861060 QOKZYAXDXKNBBJ-HSZRJFAPSA-N 467.522 3.753 0 1 JHAF COc1ccc([C@H]2CCO[P@](=O)(COCCn3cnc4c(N)ncnc43)O2)cc1Br 28974773 FGLQLUSMCPORFJ-ILHIWHGASA-N 498.274 3.525 0 1 JHAF CN1CCc2nc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 29128808 ARPFWVKYXJZULB-IRXDYDNUSA-N 472.014 3.737 0 1 JHAF COc1cc2c(cc1-c1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C2 29462611 JQQJVDLTTALLLS-DQEYMECFSA-N 474.557 3.593 0 1 JHAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3cccc(Cl)c3)cc2[nH]1 35880186 SECJLNJZQAQYIL-XMMPIXPASA-N 462.893 3.666 0 1 JHAF O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccoc2)c(O)c1 40981103 CUISPPCDYZFGCY-ZDLGFXPLSA-N 486.265 3.658 0 1 JHAF Cc1cccc(C)c1COc1cc(NC(=O)Cc2cccnc2)ccc1N(C)S(C)(=O)=O 45286145 KACZHFFIIDCFMS-UHFFFAOYSA-N 453.564 3.854 0 1 JHAF 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CCn1c2ccccc2c2cc(NC(=O)CSC(=S)N3CCN(CCN(C)C)CC3)ccc21 98084901 PRWJVJOPXNMHMP-UHFFFAOYSA-N 483.707 3.950 0 1 JHAF O=C(N[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1 114340389 DTCPPZDEDPLHNA-CTNGQTDRSA-N 475.511 3.870 0 1 JHAF O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1 114600627 OQWYJSDRCMFVSW-UHFFFAOYSA-N 483.034 3.970 0 1 JHAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)NC)ccn34)c12 117896587 PODIAAIBRDQLDK-UHFFFAOYSA-N 467.533 3.610 0 1 JHAF C[C@H]1C[C@H]1[C@H](C)C[C@H](O)[C@@](O)(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 169290187 QTOXHNDSMJEJPL-RZEUMTPOSA-N 476.698 3.952 0 1 JHAF CS(=O)(=O)Oc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc([N+](=O)[O-])cc1 205718817 BHNJPVLTHBKUTD-UHFFFAOYSA-N 459.505 3.919 0 1 JHAF CN(C)[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1 224327755 VLZWVSKISOLFMV-SFHVURJKSA-N 472.471 3.830 0 1 JHAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586957574 BTENVFKTUGVSPN-OAHLLOKOSA-N 480.262 3.693 0 1 JHAF O=C(O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587333778 LJQROOPESFOTGB-OFVILXPXSA-N 478.407 3.646 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)C(F)(F)F)/C2=C/N(C)C)N1 587708869 FORKHCXNKWUVSL-GUJURPRNSA-N 450.274 3.515 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H]2C[C@]3(N[C@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)[C@@]2(C)C1 962705180 UWZYGEDVYJJZEP-BTUVJVNQSA-N 458.452 3.916 0 1 JHAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1c(C)nn(C)c1C)C3 1772652291 HDEYDMHCVXENTI-SFHVURJKSA-N 463.607 3.512 0 1 JHAF Cc1cnc(Nc2ccc(N3CCC(NCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1 1857583952 OWWYTGJURVMYIY-UHFFFAOYSA-N 453.566 3.663 0 1 JHAF CN1CCN(c2cccc(NC(=O)CC(=O)Nc3ccc4c(/C=C/c5ccccn5)[nH]nc4c3)c2)CC1 1857599489 JENMWDTUFRYRNN-PKNBQFBNSA-N 495.587 3.847 0 1 JHAF CCn1cc(-c2n[nH]c(NC(=O)c3ccc(OC)cc3)n2)c(=O)c2cc(Br)c(C)nc21 1857615996 YIWKDBBRXUJDLD-UHFFFAOYSA-N 483.326 3.533 0 1 JHAF CCN(C(=O)OC(C)C)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)[nH]c1=N 1857616183 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3.547 0 1 JHAF O=C(C1c2ccccc2-c2ccccc21)N1CCN(C[C@H](O)COc2cccc3ncccc23)CC1 13652242 PLKYUVMSQZFXNQ-NRFANRHFSA-N 479.580 3.931 0 1 JHAF CCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 13779837 HABWMFYFOMLBJD-WOZUAGRISA-N 471.683 3.759 0 1 JHAF N=C(N)c1cccc(/C=C(\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccncc2)c1 29323844 KMICBHRNAPQCQU-ULJHMMPZSA-N 497.580 3.859 0 1 JHAF CC(=O)Nc1ccc2c(c1)[C@@H](N1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2 36351754 PHWDAICGTWFRGW-QFIPXVFZSA-N 463.509 3.772 0 1 JHAF Nc1ccc(C[C@H](C(=O)O)c2cn(CC[C@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)cn1 38270006 BJNWWXIWJGTHSF-GGAORHGYSA-N 475.593 3.533 0 1 JHAF O=C(NC1CC1)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2 38802926 SXFCZOCWXLILSQ-FQEVSTJZSA-N 474.960 3.581 0 1 JHAF COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@H](N)CC(C)C)C2(C)C)c2ncccc2c1 45289677 HBFCERFDHZLEFB-GHTZIAJQSA-N 469.630 3.604 0 1 JHAF CN1CCC[C@H](OC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 58533588 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CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O 95691219 OXTPNGYEOOIGNP-ZYLNGJIFSA-N 482.625 3.826 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccc2F)C[C@H]1C 95692623 BEBQDKOSRNKXPA-FUMQJTLXSA-N 471.573 3.790 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95699335 NIQWWEMMEHYXKN-IECBHUPTSA-N 480.609 3.553 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cccnc5)C[C@H]34)cc2)c1 95873497 KXRXTXUVUAPZFH-MPFGFTFXSA-N 484.644 3.875 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1 101086020 ZMBGSOLROXLEAB-BIATYSSJSA-N 496.696 3.531 0 1 JHAF CCC(CC)Nc1cc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(C)=O)cn2)ccc1C(N)=O 103024454 MKJFRJFRSLBODT-VXKWHMMOSA-N 477.609 3.913 0 1 JHAF CN(C)CCOc1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1 114346232 JPZBIWGVUFISNP-UHFFFAOYSA-N 484.560 3.534 0 1 JHAF CN1CCc2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2C1 144000492 PFAIKAPJSZVPTC-UHFFFAOYSA-N 457.925 3.813 0 1 JHAF O=C1NCc2cc(-c3[nH]ncc3CN3[C@H]4CC[C@H]3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2O1 144036781 XQOGADFFRPETGZ-OALUTQOASA-N 484.482 3.946 0 1 JHAF C[C@H](Oc1cc(C(=O)N[C@@H](C(=O)N2CC(F)(F)C2)C(C)(C)C)ncc1C1CC1)C(F)(F)F 146496094 VLLTWAIEGAIZNI-ZBEGNZNMSA-N 463.447 3.911 0 1 JHAF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(N4CCOCC4)nc3)c2cn1)c1ccc(F)cc1 261089383 DFIKAKYHABXXFO-OAHLLOKOSA-N 461.501 3.878 0 1 JHAF CC(C)(O)c1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1 299827027 VKVZOFDGLCTSKW-IBGZPJMESA-N 464.497 3.969 0 1 JHAF COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cccc(C(=O)Nc2nc(CC(=O)O)cs2)c1 299859961 ZIRLSDURNFSHLL-UHFFFAOYSA-N 495.966 3.510 0 1 JHAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 586913345 QPCITUWLAVZBIP-SIKLNZKXSA-N 495.605 3.834 0 1 JHAF Cc1ccc2c3c(cc(-c4cccc(S(=O)(=O)NCC(=O)O)c4)nc13)-c1ccccc1C2=O 587102415 PTEFWYUDGFCESP-UHFFFAOYSA-N 458.495 3.785 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@]4(N)C[C@@H]4c4ccccc4F)[nH]c3c2)cc1 587155479 ZIHMKNPAPHLVEH-JPYJTQIMSA-N 452.511 3.853 0 1 JHAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C2=O 587455442 MOKGGSQQQZKCLK-TYYICDPESA-N 490.464 3.626 0 1 JHAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587733777 OPVAFNRQPDCJGN-AMXDTQDGSA-N 492.320 3.813 0 1 JHAF CCCN(CCN1CCN(c2cc(F)c3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1 653780331 BJPFMEYGXBQFME-SFHVURJKSA-N 456.635 3.737 0 1 JHAF CCOC(=O)[C@@]1(c2ccc(Cl)c(C)c2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962646034 WACINXDQLVQHAF-QRWLVFNGSA-N 457.832 3.953 0 1 JHAF O=C(O)c1cccc2c1CCN[C@@]2(CSc1nccc(-c2cnccn2)n1)c1ccc(F)cc1 963146525 NHWGCTHLGVIRPQ-VWLOTQADSA-N 473.533 3.953 0 1 JHAF CCn1cc(C(=O)NC(=S)Nc2ccc(Br)cc2)c(-c2ccccc2)nc1=O 1772575290 QLHPXHLISGZAON-UHFFFAOYSA-N 457.353 3.820 0 1 JHAF O=C(NC1CC1)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 1772649949 HOZBEUCSQKVXHE-FCHUYYIVSA-N 489.601 3.943 0 1 JHAF CCCc1nn(C)c2c(N3CCN(CC)CC3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12 1857557349 WSFQAUPNBYAKED-ZHACJKMWSA-N 480.613 3.654 0 1 JHAF CN1c2ccc(S(C)(=O)=O)cc2S[C@H]1NC(=O)c1ccc(C(=O)c2ccccc2)cc1 1857621213 JNJBTAQEJFLJDK-QHCPKHFHSA-N 452.557 3.577 0 1 JHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc([C@@H](c3ccccn3)N3CCC(F)CC3)ns2)[nH]1 1857758171 YCQCAONBOQIGLE-JOCHJYFZSA-N 489.584 3.968 0 1 JHAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[N@]2[C@H]3C=C[C@@]14CC[C@@H]1C[C@@H]5C[C@H](O)C6(CCCC6)[C@@H]5N[C@@H]1[C@H]4[C@]32O 2356368790 OJUUBNUQDFUPFZ-ZIFBQFSLSA-N 474.645 3.612 0 1 JHAF CC=C(C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@@H](C)N(C)C)[C@@H]3CC[C@H]2[C@@H]1O 2356512793 DYGGJZQCTQNOMK-ZVFMUDPYSA-N 460.703 3.988 0 1 JHAF COc1cc([C@@H]2Oc3ccc(CCCOC(C)=O)cc3[C@H]2COC(C)=O)ccc1OC(C)=O 2356647619 RPGAWEBIJRTSRG-BWKNWUBXSA-N 456.491 3.897 0 1 JHAF COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNC(=O)CC3(CC(=O)O)CCCC3)n(C)n2)cc1 2356865289 WAWOFWVKQDKCEK-FUDKSRODSA-N 494.636 3.815 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 777053 AROKEXHFENAADV-RRPUWOKSSA-N 486.657 3.713 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)N2CCOCC2)cc1 4044913 PEIFHBBVNKCSCG-TZIWHRDSSA-N 476.346 3.605 0 1 JHAF O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCC(Cc2ccccc2)CC1 4790125 NIIDERMPHFEVFP-UHFFFAOYSA-N 459.571 3.764 0 1 JHAF CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCC(=O)O)nc(-c2ccncc2)n1 8622974 KRICBZOOQUQFDR-HBMCJLEFSA-N 465.598 3.601 0 1 JHAF biogenic CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1)C(=O)OC 8681960 RQQDUNHEZCLFNG-OPRIPAAYSA-N 471.506 3.703 0 1 JHAF CC1(C)Oc2c(c(O)c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c23)[C@H](O)[C@@H]1O 13382517 URIYKZJKPWZIOI-OZXSUGGESA-N 458.466 3.962 0 1 JHAF biogenic CNC(=O)Nc1cccc(-c2cccc(S(=O)(=O)N[C@H](CC(=O)O)c3ccccc3)c2)c1 13436729 WUBROTDPHWFPNM-OAQYLSRUSA-N 453.520 3.599 0 1 JHAF CN1C(=O)[C@H](NC(=O)NCc2cccc(C(C)(C)O)c2)N=C(c2ccccc2)c2ccccc21 27431871 GOBVEHSYOKQBGJ-DEOSSOPVSA-N 456.546 3.553 0 1 JHAF COc1ccc(Cc2nc3c(ncn3[C@@H](CCCc3ccccc3)C(C)=O)c(=O)[nH]2)cc1OC 33972025 GUPZQWXDAQTEDV-FQEVSTJZSA-N 460.534 3.881 0 1 JHAF CNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1 36348707 QPPHKEWKVRJMKU-UHFFFAOYSA-N 461.522 3.869 0 1 JHAF Cc1ccc(CN[C@H]2C[C@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 40411301 NLONFJGNHQMKBJ-VJBWXMMDSA-N 490.570 3.501 0 1 JHAF CC(C)CC(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 40429484 PEDPGNNQVODCFO-ADWUDYDCSA-N 460.703 3.920 0 1 JHAF CCCCCCOC(=O)C[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCC 40763411 JDHNFNKSWMIDCZ-KRWDZBQOSA-N 452.548 3.531 0 1 JHAF CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cccc(F)c3)ccc21 73293828 YXSIPEAYDUZZTL-HHHXNRCGSA-N 492.551 3.867 0 1 JHAF COCCNc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143561 SPORLYTZRKNZLE-CRAIPNDOSA-N 458.559 3.536 0 1 JHAF COc1cc(-c2cc(NC(C)=O)nc(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC 95593664 KXEBOASEBSCFDO-UHFFFAOYSA-N 469.494 3.821 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C 95679499 ANPPBSRXVXDGCA-XFQAVAEZSA-N 485.547 3.794 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)N(C)C[C@@H]1C 95689408 ZXTSYIHAQFFGAZ-HKARXFIJSA-N 472.561 3.906 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95866406 KDOGUMMXEBUIJK-ARNLJNQMSA-N 463.484 3.835 0 1 JHAF COc1ccccc1[C@@H](COc1ccccc1C)NCCC(=O)N(CC(N)=O)Cc1ccc(C)cc1 96910684 YPEFZHLZUKAQCO-RUZDIDTESA-N 489.616 3.926 0 1 JHAF COc1cc2c(cc1OC)C(=O)N(Cc1cc(-c3ccccc3OC)no1)/C(=C/N1CCOCC1)N2 100534326 APTZFKPQHWKMEL-PCLIKHOPSA-N 492.532 3.566 0 1 JHAF O=C(N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)C1CCCC1 114341285 GVOASLHWDUQCPS-ICSRJNTNSA-N 467.532 3.746 0 1 JHAF O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 114600768 YKTBDLSRILDSHB-UHFFFAOYSA-N 464.591 3.862 0 1 JHAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](C(C)(C)c2ccc(Cl)cc2)NCC3)c1 117358045 UJCCKAYBBRDEBK-JOCHJYFZSA-N 459.015 3.717 0 1 JHAF O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCN1CCCC1 137185531 RGUAXEZTNJSSJV-UHFFFAOYSA-N 460.586 3.709 0 1 JHAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CN3CCC(C(=O)O)CC3)cc2C)ncn1 143260117 DLZATINVWCXWRN-UHFFFAOYSA-N 465.598 3.960 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H]3O[C@]34[C@@H]3CC=C5C=CCC(=O)[C@]5(C)[C@H]3CC[C@@]42C)C1 255258839 PGIDBGZTUHBNQF-ZPZSDOLFSA-N 468.590 3.560 0 1 JHAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(OCCN(C)C)cc2[nH]1 586937017 OSOFMQXBQVOSTO-HXUWFJFHSA-N 476.668 3.893 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(C)cnc(Cl)c3[nH]2)cc1 586953595 VTCJIYUHRAHYDD-HNNXBMFYSA-N 479.990 3.772 0 1 JHAF O=C(O)c1nn(Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1I 587186542 XLJKTSUUJRGGQF-UHFFFAOYSA-N 470.576 3.783 0 1 JHAF Brc1cnc(Br)c2[nH]c(-c3nccnc3I)nc12 587186795 UQUKNJBYRVYTIM-UHFFFAOYSA-N 480.889 3.545 0 1 JHAF CCCc1c(O)ccc2c1OC1(CC2=O)C2CC3(C(=O)OCC)CC1CC(C(=O)OCC)(C2)C3=O 587476630 AAXNXMWOSYZQRI-UHFFFAOYSA-N 484.545 3.550 0 1 JHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 587534490 DZJTXIBIBWZZEZ-VPUSJEBWSA-N 474.465 3.951 0 1 JHAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583205 QZBPCCCPJHURAL-IWHLBADBSA-N 487.508 3.704 0 1 JHAF Cc1ccc(CN2CCN(CC(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)CC2)cc1 587661126 NCWWCZNKKAZMSL-UHFFFAOYSA-N 470.548 3.969 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(I)cnn2C)N1 587738248 MBJVICFWXIUSQX-ANRSDYALSA-N 464.120 3.724 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)nc2CN2C(=O)c3ccccc3C2=O)N1 587762501 FPPQAOHZSSDPAG-LAJNKCICSA-N 483.341 3.742 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810967 YSCDTPXUHCHJBI-AMXDTQDGSA-N 480.330 3.781 0 1 JHAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)nc1OC 963069533 UNYWNUKHFBIYQQ-YDHSSHFGSA-N 497.548 3.667 0 1 JHAF COc1cc2c(cc1OC)C1(CCOCC1)CN[C@H]2c1ccc(OCCN2CCCC2)c(OC)c1 963188674 KQHSCWKQBIPTDD-MHZLTWQESA-N 482.621 3.928 0 1 JHAF O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(Cl)ncc2Br)CC1 1772579793 KQHBFVQOYDQKJS-UHFFFAOYSA-N 467.776 3.557 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 1772596887 RDADLKHGMCMNBX-XMMPIXPASA-N 499.036 3.699 0 1 JHAF COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)C[C@@](C)(C(=O)NCc3ccccc3)NC2=O)cc1 1772608205 UMQPYDIQSPGXPZ-LJAQVGFWSA-N 483.568 3.991 0 1 JHAF CCOc1ccc(S(=O)(=O)N(CCCC(=O)O)c2cc(OC)c(Cl)cc2OC)cc1 1857566971 LALKQWXAXKKTBR-UHFFFAOYSA-N 457.932 3.816 0 1 JHAF C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1 1857650883 FVEYIFISRORTDD-ROUUACIJSA-N 456.502 3.741 0 1 JHAF CS(=O)(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1 1857656944 UWJNOKLLMKKXCR-UHFFFAOYSA-N 480.421 3.658 0 1 JHAF CNC(=O)[C@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1 2356549192 UTXZREYDVQDBPI-FGZHOGPDSA-N 481.980 3.838 0 1 JHAF C[C@H](O)C(=O)OC[C@]1(O)CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]1C=CC1=CC(=O)O[C@H]1O 2356797654 OGEIEDZHNOJFRJ-ICYNTJQOSA-N 490.637 3.658 0 1 JHAF Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)C[C@@H]2C)c1 2940530 QKSASHYEMNZVFR-KRWDZBQOSA-N 465.413 3.659 0 3 JHAF CCCSc1nc(=O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)n1-c1ccccc1 104092409 BVZVDONBKSYSJF-SFHVURJKSA-N 454.504 3.717 0 3 JHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4274892 MYDKXYSAOLZLSS-NRSPTQNISA-N 475.586 3.511 0 1 JHAF COc1ccc(CN2CCc3nnc(CNC(=O)c4cc(C)oc4C)n3CC2)c2ccccc12 11996016 KGCFXIJKZARNJK-UHFFFAOYSA-N 459.550 3.638 0 1 JHAF CC(C)C(=O)N(CCCCc1nnn[nH]1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682579 ALXBZVHAMLWFLJ-UHFFFAOYSA-N 453.387 3.524 0 1 JHAF CC(C)(C)OC(=O)Nc1cnccc1C(=O)N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O 13835631 XIEGMFUYEDDKDL-DEOSSOPVSA-N 497.555 3.925 0 1 JHAF CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Br)nc2c(N)ncnc21 13839162 PZSVVSZHVBGFPM-UHFFFAOYSA-N 450.337 3.588 0 1 JHAF CCOC(=O)C1=C(C(F)(F)F)NC2=C([C@H]1c1ccc(F)c(Br)c1)S(=O)(=O)CC2 26937696 MGGWIIPSFABDPR-LBPRGKRZSA-N 484.265 3.685 0 1 JHAF O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@H]1CC[C@@H]2Cc2cc(/C=C/CN3CCCCC3)ccc2C1 28523594 GXTRXXDEGCQAOO-UMGQFAAUSA-N 483.600 3.762 0 1 JHAF CC(C)C[C@@H]1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC[C@@H](C)O)C1=O 28817804 OJHDBBXDBNHARM-GJZUVCINSA-N 493.648 3.958 0 1 JHAF C/C=C\[C@H](CC(=O)NCC[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21)CC(=O)OC 31898131 VORYGQGILYLDSL-VPELESPFSA-N 484.618 3.939 0 1 JHAF Cc1ccc(-c2ccc(S(=O)(=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801871 CLASZRHZKWOEPB-JOCHJYFZSA-N 463.511 3.575 0 1 JHAF CCOC(=O)/C=C1\[C@@H]2CC=CC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40487308 KAPPETJSQKFLTM-CCAIARAVSA-N 455.518 3.905 0 1 JHAF Cc1cc(C)n(C(=O)CO[C@H](Cn2nnnc2Cc2ccccc2)c2ccc(Cl)cc2)n1 40899026 MGAZPWIQOUTSEP-OAQYLSRUSA-N 450.930 3.829 0 1 JHAF O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC[C@@H](CO)C1 43119469 HOTDCTULQONLKR-LJQANCHMSA-N 464.532 3.874 0 1 JHAF O=C1N(Cc2cn(CCF)nn2)CN(c2ccccc2)C12CCN(Cc1coc3ccccc13)CC2 53246982 WEABCZGCKKUPTB-UHFFFAOYSA-N 488.567 3.835 0 1 JHAF C[C@H]1CN(c2ncc(C(=N)N)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 66077671 CYLDPHMITYTBEQ-INIZCTEOSA-N 461.441 3.848 0 1 JHAF Cc1ccc(CNC(=O)[C@@H](CCO)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 66104122 NZUGJLVKXIOOKT-HHHXNRCGSA-N 457.618 3.769 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)NCc3ccccc3N)co2)cc1 82068955 OOYNNRHZVGXUEG-HSZRJFAPSA-N 454.530 3.890 0 1 JHAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3cccc(OC)c3)cs2)CC1 82193529 WLVZGIGPRRPSAW-FQEVSTJZSA-N 458.584 3.525 0 1 JHAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)CC1CCCCC1)[C@@H](C)CN([C@H](C)CO)C2=O 95833870 CUELBMDSJSSGCU-ROKPMTFOSA-N 488.673 3.949 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 95899800 WGOQMZSKBVRENS-FEGXGRLVSA-N 471.598 3.584 0 1 JHAF CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1C=C[C@H]2C1 100892372 MUUOZDFLPXAXOT-CZCHXNOKSA-N 467.529 3.761 0 1 JHAF COc1ccc([C@@H]2Nc3ccccc3-n3c(C4=C=C=CC=C4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 102065582 AMPWDQIAFDJASL-QHCPKHFHSA-N 462.509 3.815 0 1 JHAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C2CCOCC2)CC1 144213322 PMUXWFXCKWQTQU-UHFFFAOYSA-N 483.576 3.700 0 1 JHAF CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(NC(=O)N[C@@H](CC(=O)O)C(=O)O)c2)C1 167660618 NVVMUEHPLNQKMU-QAPCUYQASA-N 466.321 3.620 0 1 JHAF CC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(OC(F)F)cc1 202122809 HEDQQMCTHYPWRU-LJQANCHMSA-N 461.513 3.888 0 1 JHAF CCOC(=O)[C@@H]1c2ncn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218358954 ICYLDCDWQFHOQO-SFHVURJKSA-N 479.846 3.637 0 1 JHAF CC(C)(O)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 221285801 YAAJKSKJXSASGN-UHFFFAOYSA-N 497.617 3.554 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3cccc(C(F)(F)F)n3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221383346 BVBLGVNGCVLWNE-HFAKWTLXSA-N 484.479 3.727 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3cccc(OC)c3)cc2[nH]1 231394671 CSAJGJCTRLXUEU-VWLOTQADSA-N 458.474 3.599 0 1 JHAF C[C@H]1[C@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 299882932 QODNQSXTVHNXRC-UAMLPYHUSA-N 465.554 3.689 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 299888202 ZZRZZUJRCVEZPC-XODARUQUSA-N 477.671 3.507 0 1 JHAF Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)([C@@H](C)O)C3 473145206 PJDJHOJIOCPXKM-JBEBIEQOSA-N 499.402 3.877 0 1 JHAF COC(=O)c1ccc(Oc2ccc3nc(CCc4ccc(S(N)(=O)=O)cc4)[nH]c3c2)cc1 586930038 MQJPKDGQNNNATJ-UHFFFAOYSA-N 451.504 3.574 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4cccnc4SCC(=O)O)nc3c2)cc1 586968437 OKWKDFFMXMYFFA-UHFFFAOYSA-N 470.532 3.611 0 1 JHAF CCOC(=O)c1ccc2nc(CCc3nc4nc(-c5cnn(CC)c5)cc(C(F)F)n4n3)[nH]c2c1 587130378 LDDKGZWTVHMNDY-UHFFFAOYSA-N 480.479 3.784 0 1 JHAF COc1cc(-c2nc3ccc(I)cc3[nH]2)ccc1OCC(=O)NC(C)C 587226749 XYPNBUSNUNVFTG-UHFFFAOYSA-N 465.291 3.747 0 1 JHAF CCN(CC)c1ccc(-c2nn(-c3nccc(-c4ccn(C)n4)n3)c(=O)c3ccccc23)c(O)c1 587667016 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HHIOBJOYKBVZHL-OAQYLSRUSA-N 472.589 3.917 0 1 JHAF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]([C@@H](O)C[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC=C3C[C@H](OC=O)CC[C@@]31C)[C@]2(C)O 2356333654 VNWXSCOWIQXPES-TVUGNDAKSA-N 457.655 3.779 0 1 JHAF COc1cc(C[C@H](O)[C@@H](CC(=O)CC2(c3ccc(O)c(OC)c3)CCCC2)OC(C)=O)ccc1O 2356448419 CPUDGEIUSKJETE-JYFHCDHNSA-N 486.561 3.811 0 1 JHAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)c3ccco3)C2)c1 792359 PRQDHALVSFHWOQ-UNMCSNQZSA-N 452.482 3.544 0 1 JHAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc(C)cc2oc(=O)c(C)c(C)c12 2147108 QXRZVJLYWYECTE-OAQYLSRUSA-N 474.513 3.705 0 1 JHAF biogenic COc1ccccc1N1CCN(CCn2c(O)nc3cc(-c4ccc(Cl)cc4)[nH]c3c2=O)CC1 13641895 MOIUZUKSUMOMKZ-UHFFFAOYSA-N 479.968 3.581 0 1 JHAF COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5noc(C)n5)c4)CC3)c2c1 13679108 ZPVPYUKSPMCCQN-UHFFFAOYSA-N 490.564 3.527 0 1 JHAF CCOC(=O)CN1C(=O)[C@H](NC(=O)c2ccccc2Cl)N=C(c2ccccc2F)c2ccccc21 13732582 ZECBJKKPSULHJR-DEOSSOPVSA-N 493.922 3.982 0 1 JHAF CN1CCC[C@@H]1CCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964781 AAOMCRXLZYHHET-GOSISDBHSA-N 458.580 3.928 0 1 JHAF CC[C@@H](C)[C@@H](NC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C)C(=O)O 15956558 MYPBMKRYFCAMOK-QKFKETGDSA-N 453.491 3.771 0 1 JHAF biogenic C[C@H](c1ccc(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1)N1CCN(C2CCCCC2)CC1 26379534 SXJIFPXBFXLADR-HXUWFJFHSA-N 490.691 3.934 0 1 JHAF O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(N2CCOCC2)cc1Cl 28571769 JVDCENROCNHWMA-DEOSSOPVSA-N 474.948 3.722 0 1 JHAF COc1c(N2CCN(C)[C@@H](c3ccccc3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 29123321 RIUGPWCSHMQPQA-HXUWFJFHSA-N 451.498 3.675 0 1 JHAF COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F 29129958 KAHCIMNMSZPRHI-OAHLLOKOSA-N 494.894 3.732 0 1 JHAF COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-n2cc(F)c(=O)[nH]c2=O)cc1C(C)(C)C 59185651 ZRYYUSRSKNQPOS-RMKNXTFCSA-N 487.553 3.513 0 1 JHAF COc1ccc(S(=O)(=O)N(Cc2csc(NC(=O)c3ccncc3)n2)C2CCCC2)cc1 66252593 XDDNUQDQVFAWBU-UHFFFAOYSA-N 472.592 3.933 0 1 JHAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCCCCc3ccccc3)c2cc1OC 82129694 MFMOLLFQDYVZTN-FQEVSTJZSA-N 463.582 3.797 0 1 JHAF COc1ncc(-c2cccnc2[C@H](C)CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 95563896 PUEMFOUUPWVBNC-CQSZACIVSA-N 461.444 3.807 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@H]34)cc2)cc1 95873247 QZDUCWQYNARPKZ-JCYYIGJDSA-N 489.660 3.997 0 1 JHAF CCC[35S](=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2c(N)cccc2Cl)CC1 100060975 CPNFHRRINJHHNO-BMHXGNRYSA-N 466.933 3.814 0 1 JHAF in-vitro C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(C)=O 137877176 BTYFROXGYQVTDB-UHFFFAOYSA-N 488.317 3.914 0 1 JHAF C[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)c1ccc(Cl)cc1 146640056 XPYKQDYZHBTVDV-ORYQWCPZSA-N 481.037 3.738 0 1 JHAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695164 HKAJDVBSGPKCBX-RTWAWAEBSA-N 477.517 3.650 0 1 JHAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(F)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 473113693 KEJRXUQUXVOIHT-VMGNSXQWSA-N 467.629 3.986 0 1 JHAF Cc1c(Br)cnc2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc12 586950883 LETHEKYYQWOKGK-UHFFFAOYSA-N 464.389 3.961 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncc(OC)c4[nH]2)cn3C2CC2)CC1 587172387 HDWPGBBXQNBWDZ-UHFFFAOYSA-N 462.529 3.564 0 1 JHAF COC(=O)[C@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587767726 JFNYHJUVWUNDKL-QURLWZIUSA-N 471.367 3.890 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)cc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587808913 RIKMBGKQZFWXDP-XUSGNXJCSA-N 452.320 3.946 0 1 JHAF Cc1ccc(-c2noc([C@H]3C[C@@H](N4CCOCC4)C3)n2)cc1NC(=O)c1cnc2ccccn12 1772597094 GYZVPSXFDGNLTL-KDURUIRLSA-N 458.522 3.523 0 1 JHAF C=CC(=O)N1CCC2(CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 1772612655 OPMSFYNULIZPKM-UHFFFAOYSA-N 457.534 3.761 0 1 JHAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCNc3ncc(Br)cn3)c2)c1 1772637525 CUQPSMZXABAHHJ-UHFFFAOYSA-N 468.315 3.763 0 1 JHAF O=C(O)C[C@H](N=c1ccc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1cccc(Cl)c1 1857560903 YSHCUQUSNSOANU-IBGZPJMESA-N 453.930 3.554 0 1 JHAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)C(N)=O)cc3)n(C)c2c1 1857585017 TUBQJDNOTDJPQG-CQSZACIVSA-N 475.998 3.669 0 1 JHAF O=C(NCC(F)(F)C1CC1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1 1857775257 IYJDANACVOOHGI-OAQYLSRUSA-N 463.475 3.625 0 1 JHAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)Nc3cccc(F)c3)C=C2C)CC1 2356336066 IGPVTHYHMKYJIK-IMSXRSKXSA-N 472.605 3.883 0 1 JHAF CNCCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)C[C@@H]3C(C)(C)[C@H](OC(=O)CC(C)(C)O)CC[C@@]32C)[C@@H]1C 2356470507 CWEOPNAABDJTEA-ULSZISCPSA-N 491.669 3.826 0 1 JHAF 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 2356755038 CNFLPGMYCVAPPL-JLDLSKPHSA-N 461.687 3.987 0 1 JHAF CC1(C)C[C@@H](NS(=O)(=O)c2ccccc2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 2356837634 LLOIACNRSZWMGI-JQOLTRQRSA-N 462.656 3.704 0 1 JHAF O=C1NC(=O)/C(=C/c2cnn3c([S@@](=O)Cc4ccccc4)cc(Nc4cccc(Cl)c4)nc23)N1 117819321 IDMQTYIRKCOHHQ-LJIYIXQXSA-N 492.948 3.614 0 1 JHAF CO[C@]1(C)[C@H](O)CC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1 2356455020 DHQHOSQECUANRT-XREFHUQBSA-N 484.589 3.595 0 1 JHAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)C[C@]3(OC)OC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@H]1C 2356691922 BKKHGOMZLAUTLY-NXLMLIRPSA-N 476.566 3.529 0 1 JHAF CNC(=O)c1ccc(C)c(Nc2nc(NCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1 29048476 LKYUBYFPTUNPFJ-UHFFFAOYSA-N 470.581 3.735 0 1 JHAF CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3c(O)cccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4 14714975 VBKVDUKELLUIKW-STWPBFOBSA-N 498.539 3.765 0 1 JHAF biogenic CSCC[C@@H](c1nnnn1-c1c(C)cccc1C)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72121365 NLZDINBPLNIPKV-QFIPXVFZSA-N 491.665 3.502 0 3 JHAF NC[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219033872 KPARNPNYKLSWPR-IBGZPJMESA-N 460.479 3.706 0 1 JHAF CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 219959619 PAZPNFPLCRHKSL-LJQANCHMSA-N 484.512 3.541 0 1 JHAF O=C1Nc2ccc(-n3ccccc3=O)cc2[C@@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45258206 KBHVWGCMKZINBN-NRFANRHFSA-N 461.371 3.726 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OC[C@H]2CCCN2C)co1 82088113 TYOULDYMSLNVCP-ZJSXRUAMSA-N 477.561 3.603 0 1 JHAF CCOc1ccc(CCNc2ncc(C(=O)NCCOC)c(-c3cccc(C)c3)n2)cc1OC 82147425 OLYBDBUHKHCAOZ-UHFFFAOYSA-N 464.566 3.890 0 1 JHAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)NCc4ccco4)C3)cs2)c1 82081226 HQDSOOJJPCUBLZ-OAHLLOKOSA-N 455.536 3.589 0 1 JHAF Cc1noc(-c2c(F)cccc2C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)n1 221054951 BCQLDDDEMNRLJJ-GLQYFDAESA-N 462.407 3.851 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)c2ccco2)C1 82219874 GZCHGZYQAWGLJU-MSOLQXFVSA-N 454.445 3.894 0 1 JHAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2cccc(OC(F)(F)F)c2)c1 148098920 KEHHVWLUUPMVKF-UHFFFAOYSA-N 472.466 3.700 0 1 JHAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccccc4)cc3[C@@H]21 95877529 XYBKEGKWMZWNEC-ROSOWXQZSA-N 464.587 3.925 0 1 JHAF Cc1nnc([C@](C)(CC2CC2)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3(F)COC3)cn2)o1 146218027 GMODEDFKPMHWPP-WLRWDXFRSA-N 472.439 3.743 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(Cc5cccnc5)C[C@@H]34)cc2)c1 95873495 KXRXTXUVUAPZFH-YTCPBCGMSA-N 484.644 3.875 0 1 JHAF O=C1c2cc(-c3ccnc(N[C@H]4CCOC[C@H]4F)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1 473134911 JLRAWZHBMAWICX-UNWVZKJWSA-N 499.974 3.717 0 1 JHAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 299878239 IRHTZNCZJUBWQC-DNVJHFABSA-N 470.610 3.900 0 1 JHAF COc1ccc(-c2oc3c(CC=C(C)C)c(OCC(=O)O)cc(O)c3c(=O)c2OCC(=O)O)cc1 473109570 SWGALLFKUATTED-UHFFFAOYSA-N 484.457 3.610 0 1 JHAF C[C@@]1(c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532819 OWMOKMPTLQIFOM-DFBJGRDBSA-N 455.576 3.903 0 1 JHAF Cc1nc(NCCCC(=O)O)sc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587852415 KXHWVJRIFFYWSJ-APBUJDDRSA-N 456.381 4.428 0 1 JHAF NS(=O)(=O)c1cccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c12 587161576 XOWQRVMRQIRIDG-UHFFFAOYSA-N 463.288 3.966 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587807102 LLWZDLZCOIVRKF-IPQOISQHSA-N 480.330 3.515 0 1 JHAF COC1=COC(Cn2c(=O)oc3ccc(Cl)cc32)=C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587423070 TTXBDZSHGXSCDU-GYCJOSAFSA-N 467.861 3.845 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccccc12 587709300 KQORINKSMDJHKA-MGNBDDOMSA-N 474.248 3.886 0 1 JHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc([C@@H](N)N=O)ccc4[nH]3)cc2)cc1 586945119 XINFJLXXLOHQJF-QFIPXVFZSA-N 463.519 3.635 0 1 JHAF CCOC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OCC)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587351793 VHODRNGEHNDJLU-XDSPWSPCSA-N 456.466 3.781 0 1 JHAF O=C(CC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1 1772618613 OSBMBUVYRFZYLM-VWLOTQADSA-N 490.604 3.550 0 1 JHAF COc1cc(N(Cc2cc(Cl)cc3c2OCO3)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772610556 YAADXJUJPZZTSD-SJORKVTESA-N 458.898 3.792 0 1 JHAF COc1ccc(-c2ccnc(F)c2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772603582 YIFDQXFMDUOHFA-UHFFFAOYSA-N 492.488 3.989 0 1 JHAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(N(C)C)cc2)cc1 13761477 NGDVYWJMHOBKQV-HHHXNRCGSA-N 459.498 3.888 0 1 JHAF Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)c2c1c(O)n(-c1ccc(Cl)cc1)c2O 169691126 USKZWWSUMSDQGM-IQMFZBJNSA-N 487.343 3.609 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(NC(=O)/C=C\c5ccc(Cl)cc5)[C@@H](C2)N(C)CC[C@@]314 169692600 LCRBGGVXFPUISF-RVPHXNLZSA-N 478.976 3.539 0 1 JHAF COc1cc(OC[C@H]2CC2(F)F)cnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1 169709305 OFYBKBDWOPJPAT-QKYXUNIQSA-N 461.509 3.979 0 1 JHAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCc1ccccn1)C21CC1 168403081 NPNRCBTVRRGBQH-PLACYPQZSA-N 466.379 3.970 0 1 JHAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccc(OC)cc1 201499736 PIKREMBLLLBWEM-OEOAZWSVSA-N 498.624 3.599 0 1 JHAF CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)/C=C/c2ccccc2)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 1857533761 WVYPBVOSAZSUAV-SDTINPRQSA-N 489.616 3.920 0 1 JHAF CCc1cc(Cl)c(OC)c(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4o3)CC2)c1 1857535591 VGKVZFQYJAJYLD-HXUWFJFHSA-N 486.012 3.960 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)NCc3ccccc3N)co2)cc1 82071905 CROYLINEVWXNSA-UHFFFAOYSA-N 450.539 3.929 0 1 JHAF O=C(NC[C@H]1CCCO1)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181915 BOOCPOKIIGCKLA-FYYLOGMGSA-N 469.626 3.724 0 1 JHAF C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(N2CCOCC2)c1 84705729 BGUFLZASOGFRJR-SFHVURJKSA-N 473.639 3.612 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95700733 FBZSRCRYTKQNEL-OSWQYVSFSA-N 478.568 3.635 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95710410 XSIPLTIHFYCPSU-DJHUDNPDSA-N 487.622 3.652 0 1 JHAF COc1ccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C4=CCCC4)cc2)[C@@H]3CO)cc1 95874811 DELNGUYUBPNGNY-PVHODMMVSA-N 482.646 3.876 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO 95904087 WNHGXKKZDAYJOK-POZUXBRTSA-N 454.358 3.583 0 1 JHAF C[C@@H]1COCCN1c1cc(C2([S@@](C)(=N)=O)CCOCC2)nc(-c2cccc3[nH]ccc23)n1 96174414 IFKRIACODANJFM-FTDQSSOUSA-N 455.584 3.532 0 1 JHAF CCOC(=O)[C@@H]1CSCN1C(=O)[C@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1N2Cc1ccccc1 100010144 RRYVYOOFDHZTMG-QHHCOUFXSA-N 486.037 3.946 0 1 JHAF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21 101448331 KODYZMOGJJLGIT-CZIWCDLHSA-N 492.571 3.987 0 1 JHAF COc1ccc(F)cc1N[C@@H](C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737154 BQROFBOCZLOZEQ-HNNXBMFYSA-N 469.513 3.652 0 1 JHAF C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC[C@H](c2cccc(Br)n2)C1 116981244 ASUDFHRCWAIRQN-KGLIPLIRSA-N 457.376 3.943 0 1 JHAF CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1 148134222 ZNLUTNOVRZNDGL-VWLHBSKXSA-N 455.910 3.985 0 1 JHAF CCOC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@@]1(O)C(F)(F)F 169292002 KCJRXZBNGQJQOM-HZUJVAHNSA-N 468.355 3.592 0 1 JHAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695487 NGQRNTBXPXURAE-FCHUYYIVSA-N 462.502 3.865 0 1 JHAF CC(C)(C)c1[nH]nc2c1[C@@H](c1cccnc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O 169696799 XFZGLEOUXGDKAH-OAQYLSRUSA-N 459.506 3.878 0 1 JHAF COc1cc(OC)cc(N(CCN2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 199823106 BJRANMBFDCJTTQ-UHFFFAOYSA-N 474.565 3.518 0 1 JHAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2Cl)CS1(=O)=O 208993123 SBOIGHMLHNFAPB-KRWDZBQOSA-N 472.379 3.577 0 1 JHAF O=c1nc(OC[C@H]2COc3ccccc3O2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2 209716669 NCMBFIUQGPCCRX-OAQYLSRUSA-N 469.497 3.659 0 1 JHAF C[C@@H](O)C#Cc1c(N)ncnc1N[C@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1 219124701 ALDKJNPCLKNZMS-CHWSQXEVSA-N 496.905 3.595 0 1 JHAF Cc1cc(C)cc(S(=O)(=O)c2nn(CC(=O)O)c3ccc(C(=O)Nc4ccccc4)cc23)c1 299855125 DIASYCYUIVCXKK-UHFFFAOYSA-N 463.515 3.823 0 1 JHAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2c(I)cnc(Cl)c2[nH]1 587042117 ILVLRDJVYUZSFJ-QMMMGPOBSA-N 450.733 3.836 0 1 JHAF CC(C)OC(=O)C1(c2nc3c(I)cnc(Cl)c3[nH]2)CC(F)(F)C1 587131899 WHOYMNRWZQKAFN-UHFFFAOYSA-N 455.630 3.834 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5cccnc5N(C)C)nc4c3)cc2)CC1 587196183 RTGAJDVXVGDSGC-UHFFFAOYSA-N 469.593 3.691 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1O 587478441 HHQJBRJBPGBHGZ-CLJLJLNGSA-N 478.453 3.888 0 1 JHAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1(C)C 587586827 JXLDVKRESPPKSQ-OFUUFJSKSA-N 483.517 3.911 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)nc2)N1 587712240 KAODPEMAWYBZKQ-DYZYQPBXSA-N 481.309 3.824 0 1 JHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1c(I)cnn1C 587864578 LZWZMYFJUIWIDF-UHFFFAOYSA-N 490.223 3.994 0 1 JHAF Cc1cncc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1 963063261 CSXWJMJYCLCAFQ-SXWKCWPCSA-N 451.523 3.958 0 1 JHAF Cc1cc2c(cc1O)[C@](c1ccccc1CN1CCN(C)CC1)(c1cccc(C)c1C)N[C@H](C(=O)O)C2 963490600 LCLMXQYFOGJFLZ-QCENPCRXSA-N 499.655 3.956 0 1 JHAF CN(C)C[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCO1 1772643580 JNGDMLXDVDNWCJ-SFHVURJKSA-N 460.456 3.844 0 1 JHAF Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)co3)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857533999 NBZNCYSXHUWFAK-UHFFFAOYSA-N 470.533 3.840 0 1 JHAF COC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2[C@H]1CC(=O)c1cccc(OC)c1 1857654012 GRSAAXITVPENNX-CQSZACIVSA-N 462.296 3.559 0 1 JHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccccc1 2356289125 QASXXVIYDXNZFX-ARNLJNQMSA-N 450.560 3.650 0 1 JHAF CC[C@@H](C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)([C@H](C)OC(C)=O)[C@@]12C 2356662243 ISTGJAJSYUTWNZ-LCDAULQFSA-N 494.669 3.755 0 1 JHAF COc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@H]2COCCO2)c1 8586286 GICDZKSBCNHJTE-QFIPXVFZSA-N 451.523 3.603 0 3 JHAF COc1ccc(Br)c(C(=O)Nc2cnn(C(C)(C)C(=O)NCc3ccccc3)c2)c1 205215115 NRHVMUBARBGRRM-UHFFFAOYSA-N 471.355 3.958 0 3 JHAF COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCc2ccccc2N)c1 791055 XKLIRMZVHBDCRB-RDGATRHJSA-N 495.620 3.782 0 1 JHAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)nc1C 1842130 PSRLDZCHERLWPG-MSOLQXFVSA-N 466.515 3.994 0 1 JHAF CCOC(=O)[C@H]1[C@@H]2C(=O)N3CCCC[C@@H]3[C@H]2C=C2CCCN(C(=O)OCc3ccccc3)[C@@H]21 6040526 JPWYSBUFLCCCKU-CCSDVLNMSA-N 452.551 3.534 0 1 JHAF CC[C@@]1(C2CCN(Cc3ccc(C)s3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12025679 NJHAXDGJFZQSOI-DFBJGRDBSA-N 469.607 3.809 0 1 JHAF CC1(C)C[C@H](NCc2ccc(CO)o2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 12491016 GNYRPIUVHHBKTA-ZCUSHOGSSA-N 469.626 3.689 0 1 JHAF biogenic O=C(NCc1ccc2c(c1)OCO2)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 15959849 SUHGKOAJSWFQHX-BWKNWUBXSA-N 451.482 3.683 0 1 JHAF biogenic Fc1ccc([C@@H]2C[C@H](N3CCN(CCN4CCNC4=S)CC3)c3ccc(Cl)cc32)cc1 26669064 UXQFVDJWFYKEOK-GMAHTHKFSA-N 459.034 3.864 0 1 JHAF CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1F 29058646 VVJYLQQDEVZMOI-UHFFFAOYSA-N 466.698 3.743 0 1 JHAF C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nccs2)c1 35850047 ZMEBXMIPQDKBGU-HNNXBMFYSA-N 453.520 3.793 0 1 JHAF CS(=O)(=O)c1ccc(N2CCC(N[C@H](c3cccnc3)c3cnn(CC(F)(F)F)c3)CC2)cc1 72185279 IGNYRNDMRNGLJE-JOCHJYFZSA-N 493.555 3.592 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2ccc3ccccc3c2)n1 82075488 WRTSQYHQUFSNHU-DNQXCXABSA-N 496.567 3.621 0 1 JHAF COc1ccc(OC)c(S(=O)(=O)NCC2CCN(CCOc3ccccc3C(C)C)CC2)c1 95576172 XILUNHGLVJVDGW-UHFFFAOYSA-N 476.639 3.897 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95687048 WMJBBURSGVKVBV-UZEJHQAJSA-N 471.573 3.790 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C)C[C@H]1C 95691889 PXVIPBIFKVRXRA-SEPYTNNBSA-N 457.546 3.514 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@@H]34)cc2)c1 95872145 XMLJQETZAVMGAZ-UPRLRBBYSA-N 489.660 3.997 0 1 JHAF CCOC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(-c2ncccc2Cl)n1 103203809 XUXLTMIQANPTBB-UHFFFAOYSA-N 476.320 3.671 0 1 JHAF CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1 117594427 FNSRQNBJNIRWKC-WMLDXEAASA-N 451.506 3.798 0 1 JHAF Cc1ccc(-n2nc(C3CN(Cc4cncs4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145889739 SRKNNVWDLHPMSA-UHFFFAOYSA-N 470.562 3.532 0 1 JHAF COCCN(C)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3F)c2n1 148089363 YPIKSWRAOIVQND-UHFFFAOYSA-N 494.531 3.923 0 1 JHAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O 195499249 SEJHGGVKMSZDDH-SDZWBSSRSA-N 479.617 3.636 0 1 JHAF N#Cc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(Cl)c1 205353068 MOMLEQNWBDCETG-KBXCAEBGSA-N 473.789 3.829 0 1 JHAF COc1cc(C[C@@H](COC(C)=O)Oc2ccc(CCCOC(C)=O)cc2OC)ccc1OC(C)=O 238757001 AWEOKDUFFJRFOH-QFIPXVFZSA-N 488.533 3.678 0 1 JHAF O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2Cc2ccccc2)CN1C[C@H]1CC[C@H](O)CC1 253632845 CSKFYGCHMOVMQT-AQYVVDRMSA-N 468.557 3.718 0 1 JHAF CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)/C=C(/C)C(C)C)[C@]12C 255269579 SZUXICHIYZJLOY-BQVRMAFWSA-N 474.638 3.869 0 1 JHAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCc4ccccc43)N(C(=O)c3ccco3)C2)c1 299887697 ZGXMLEZKRBLUFU-YFNKSVMNSA-N 460.530 3.892 0 1 JHAF CC(C)c1ccc(NC(=O)C(=O)Nc2ccc(NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)cc2)cc1 473091462 YIYXIVBATWWRQJ-JOCHJYFZSA-N 495.557 3.955 0 1 JHAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586924244 MQNRAVDMUXGKPE-UHFFFAOYSA-N 453.973 3.875 0 1 JHAF Cc1cnc2[nH]c([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 586944660 XNYSSYUQYDUTSG-IBGZPJMESA-N 466.611 3.634 0 1 JHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)cc1 586946547 MAEBDTVYFIPHQZ-GFCCVEGCSA-N 476.427 3.736 0 1 JHAF Nc1ncnc2[nH]c([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587011373 RJSIGHFQCOFEQS-NARJUHIYSA-N 477.950 3.565 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(I)cnc3[nH]2)C(F)(F)C1 587132790 VFGSYXSPZGPFEJ-SECBINFHSA-N 450.227 3.532 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c(O)nc(O)nc2[nH]1 587142232 OQVZGZAJSPKXJW-GWCFXTLKSA-N 465.869 3.686 0 1 JHAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc2F)c1 587144465 ZKOISSRWTRALOY-UHFFFAOYSA-N 469.494 3.993 0 1 JHAF CC(C)(C)OC(=O)N[C@]1(c2nc3nc(Br)c[nH]c-3n2)[C@H]2CCCO[C@H]2C1(C)C 587238659 FRJSYDISCIUNOI-DJHSXXLPSA-N 452.353 3.622 0 1 JHAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Br)c1OCC(=O)N(C)C 587378631 WKGLDYAJTHEPRU-SFHVURJKSA-N 477.355 3.912 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1ccc(Br)cc1O 587538696 FUWAPIXPPCWDFX-UTKZUKDTSA-N 457.232 3.802 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCOc4ccc(C=O)cc4)[nH]c3c2)cc1 587566882 ZWPFBSSSINLXAO-UHFFFAOYSA-N 451.504 3.806 0 1 JHAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582498 LOPFETGACRDYJM-PBXQCXKZSA-N 483.517 3.913 0 1 JHAF COC(=O)c1ccc(OCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587656888 SZARWQCGKWTNLM-UHFFFAOYSA-N 450.397 3.848 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNC(=O)c3[nH]c(Br)cc32)N1 587682570 MRYUGSVRFAWTRG-QPFGOUBPSA-N 457.141 3.590 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)CCN2C(=O)c3ccccc3C2=O)N1 587761604 QGZGLRRKDBTXPL-NPMABZOXSA-N 473.342 3.983 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)N1 587843329 YRODVQRZKLVEOV-UZSYQUHHSA-N 497.430 3.843 0 1 JHAF CN1C(=O)C[C@@H]2CN[C@@]3(C=C(CO)OC=C3OCc3cccc(C(F)(F)F)c3)c3cccc1c32 963020010 FXMWHWRXZHHZKB-GYCJOSAFSA-N 472.463 3.919 0 1 JHAF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1I 963238808 WKMGIJHXMJQZCA-IEBWSBKVSA-N 460.271 3.536 0 1 JHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cc(I)c(OC)c(OC)c1 963635387 MKEGODBDLBIKPV-JEOXALJRSA-N 469.319 3.949 0 1 JHAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cc1ccc2nccnc2c1 1772600425 BTFZOFLHFYHRJB-MRXNPFEDSA-N 469.574 3.909 0 1 JHAF COc1cc2ncnc(N3CCCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2cc1OC 1857549351 PFNKXIFJXUJUBD-UHFFFAOYSA-N 476.455 3.898 0 1 JHAF NC1=C2C(=O)N(Cc3ccncc3)C(=O)C[C@H]2c2ccc(OCc3ccc(Cl)cc3)cc2O1 1857760293 VBYOTIRAINNLSE-FQEVSTJZSA-N 461.905 3.919 0 1 JHAF CC1=C[C@H](CNC(=O)Nc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356314270 WSFDVQVEJNZGGO-WMTXJRDZSA-N 456.631 3.501 0 1 JHAF COc1cc([C@@H]2CC(=O)c3c(OC(C)=O)c(C)c(OC(C)=O)c(C)c3O2)ccc1OC(C)=O 2356338387 WMKMGWHZUIENJJ-IBGZPJMESA-N 456.447 3.794 0 1 JHAF O=C(Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1)[C@H]1CC=CC[C@H]1C(=O)O 1019562 JRWSQVZDSYOMSP-VQTJNVASSA-N 467.953 3.908 0 3 JHAF C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)c1ccccc1 36388108 MTEYEBMYNHMMKP-KRWDZBQOSA-N 477.565 3.855 0 3 JHAF NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 198363054 WGVPZWFDMBLFNN-UHFFFAOYSA-N 480.630 3.751 0 3 JHAF CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)NCc1cccc(C(F)(F)F)c1 203466645 IMXNBQSCVQMXSP-CYFREDJKSA-N 496.526 3.824 0 3 JHAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4050117 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XEJKUBDGAQQSNP-UHFFFAOYSA-N 456.325 3.998 0 1 JHAF COc1ccc(CCN(C)C/C=C/CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC 64446571 MNTPOTAUHGJRTD-VOTSOKGWSA-N 466.578 3.807 0 1 JHAF CCCCOC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085484 DNHOGOZZPOWWCM-KRWDZBQOSA-N 450.944 3.955 0 1 JHAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H](c1ccccc1)CN2 82210314 LZLASWUGRXVIOM-HSZRJFAPSA-N 484.556 3.592 0 1 JHAF CN1C(=O)N(c2cc(C(F)(F)F)ncn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565081 WYVRFVGPSAMLOF-NSHDSACASA-N 481.784 3.724 0 1 JHAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 95662442 XLNLJXSDULDUPK-PYTYSOFPSA-N 471.598 3.584 0 1 JHAF COc1ccc(CN2C[C@@H](C)[C@H](OC)CN(C)C(=O)c3cc(NC(C)=O)ccc3OC[C@@H]2C)cc1 95687891 YPXUOJNSWLIKBH-UYXZNNOOSA-N 483.609 3.660 0 1 JHAF CCOC(=O)[C@H]1CSCN1C(=O)[C@@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1N2Cc1ccccc1 100010156 RRYVYOOFDHZTMG-GDXKHXNESA-N 486.037 3.946 0 1 JHAF COc1cc([C@@H]2[C@H](C(=O)c3cccs3)C(=O)C(=O)N2Cc2ccco2)cc(OC)c1OC 100276112 ZCGLMAUWXBKNGB-RTBURBONSA-N 455.488 3.519 0 1 JHAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1[C@H]2CC[C@H]1CC(c1ccccc1)C2 101227093 REOGXYQSBJRYFR-WRALFONMSA-N 458.606 3.870 0 1 JHAF C[C@H](COC(=O)N1CCc2cc(S(C)(=O)=O)ccc21)C1CCN(C(=O)OC(C)(C)C)CC1 103271276 RYBYVKDGSLFNOG-MRXNPFEDSA-N 466.600 3.872 0 1 JHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(CN2CCSCC2)no1 118711210 LFPIXYZQPAUENL-UHFFFAOYSA-N 472.567 3.830 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)c2ncccn2)n2c1COCC2)c1ccccc1Cl 146127289 XFAYJOUVJMAYNK-HNAYVOBHSA-N 467.957 3.834 0 1 JHAF CCOC(=O)N=[S@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1 169694328 HNMARRTVPIAGPR-SXWQHVHFSA-N 486.392 3.777 0 1 JHAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695626 YJTJIPKOZASRDW-FGZHOGPDSA-N 477.517 3.569 0 1 JHAF CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)C1 169702071 GQPOGVMYXNWAPK-BXXSPATCSA-N 471.642 3.808 0 1 JHAF C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2ncccc2OCC(F)(F)F)ccc1F 169702972 WAGVRKPPJOWFFS-RBUKOAKNSA-N 458.387 3.702 0 1 JHAF COC[C@@H]1Cn2c(-c3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3c2[C@@H](c2ccc(Cl)o2)O1 217447182 LRRLJNXFJDBUES-LHSJRXKWSA-N 490.343 3.740 0 1 JHAF C[C@H](Nc1nc(C(F)F)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)cc2)no1 221671428 WXLQCKHIONRIQN-IMSIIYSGSA-N 480.859 3.997 0 1 JHAF CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(C)(C)O)CC3)n2)CC1 261137295 MIMRUVXQRUNACB-MEMLXQNLSA-N 476.625 3.831 0 1 JHAF COC1CCN(c2ncc(Cl)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)CC1 261173117 UGIRVDHZAIFXIK-HRAATJIYSA-N 474.005 3.600 0 1 JHAF C[C@H](NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)[C@@H](O)c1ccccc1 299881282 NSGOGODCCGCHFL-FKIWKMFDSA-N 476.573 3.750 0 1 JHAF CC(C)S(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cn1 473103991 NPLNRCPGFZKICQ-IYARVYRRSA-N 483.631 3.765 0 1 JHAF Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)cc3)c12 473153959 DLMIIYCRVDADKV-UHFFFAOYSA-N 461.472 3.689 0 1 JHAF O=S(=O)(c1ccc(Cl)c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1)N1CCC1 586955709 LLSGROHOZQMILE-UHFFFAOYSA-N 479.889 3.571 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CSC(C)(C)C(=O)O)[nH]c4c3)cc2)CC1 586958766 GAQLUKBUZDWMBR-UHFFFAOYSA-N 495.649 3.702 0 1 JHAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 586959317 QBLJQUIJDMOJON-OAHLLOKOSA-N 464.263 3.813 0 1 JHAF CCn1cc(Br)c(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)n1 587001525 ZGXRLXQMRIQSCY-UHFFFAOYSA-N 490.383 3.942 0 1 JHAF Cc1nc2[nH]c([C@@H](N)Cc3ccc(I)cc3)nc2cc1Br 587184445 TWXUEUMZQMIJGI-LBPRGKRZSA-N 457.113 3.876 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(-c3cccnc3Cl)c(=O)nc2O)N1 587703766 HIVABSNEJKHLID-WVDJIFEKSA-N 479.737 3.686 0 1 JHAF COC(=O)C[C@]1(CCNC(=O)OC(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587739401 BAMSKDUHSHDKNM-ODXCJYRJSA-N 459.356 3.796 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1 587841890 SKDBGVDQGQTFGD-LRTDBIEQSA-N 499.402 3.529 0 1 JHAF CC(=O)Oc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1OC(C)=O 962917564 FWBVBGRVIAJEDU-WNCULLNHSA-N 491.496 3.898 0 1 JHAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](CCc3cccc(F)c3)(c3ccc(Cl)c(F)c3)N2C(=O)[C@@H]2CCCN12 963225611 VOOYEHGNHBRFBO-AOJNWGRGSA-N 496.945 3.976 0 1 JHAF CCC1(C)CCC2(CC1)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963731294 OHVSKQIQZKIQON-LSSDNNNWSA-N 450.579 3.986 0 1 JHAF CNCc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1 1772603537 TUYCCCRDVBWRBP-UHFFFAOYSA-N 460.925 3.658 0 1 JHAF COc1cc(C(=O)N[C@@H](c2nc(C(=O)NC3CCCC3)cs2)C(C)C)cc(OC)c1OC 1772607895 QIPZWTZUICYTIZ-LJQANCHMSA-N 461.584 3.968 0 1 JHAF Cc1cc(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c2ccc(F)c(F)c2n1 1857568917 LFSYCWYMHHAXBM-OCCSQVGLSA-N 494.468 3.937 0 1 JHAF COc1cc([C@H]2Oc3cc(C=Cc4cc(O)cc(O)c4)ccc3O[C@@H]2CO)cc(OC)c1O 2356410393 KDMFHGGHQLUIRH-ILBGXUMGSA-N 452.459 3.864 0 1 JHAF COC(=O)[C@@]1(Cc2cc(CC=C(C)C)c(O)c(OC)c2)OC(=O)C(O)=C1c1ccc(O)cc1 2356448221 UUJQXWCJZMPOBC-VWLOTQADSA-N 454.475 3.596 0 1 JHAF COc1ccc(CN2CCN(c3ncc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2=O)cc1 205215716 ZKOHMJPKGYFHGG-UHFFFAOYSA-N 452.492 3.575 0 3 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 764840 OFCGTKPCNHIXJS-SIKLNZKXSA-N 466.582 3.621 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2c(F)cccc2Cl)C1 773271 YZXUQXGNZMZYLE-VMRPVKRXSA-N 464.324 3.961 0 1 JHAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCc4ccccc43)c21 2459286 YQPHPXLFGJSXPX-UHFFFAOYSA-N 461.381 3.890 0 1 JHAF CCNC(=O)c1noc(-c2cc(CC)c(O)cc2OC)c1-c1ccc(CN2CCOCC2)cc1 14974946 JQMGJSXGRAGDCL-UHFFFAOYSA-N 465.550 3.867 0 1 JHAF CSc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 29125561 ZSLHPIMZHGPTSY-GOSISDBHSA-N 451.514 3.548 0 1 JHAF CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccccn4)cc3)nc21 49087792 ILDGVCRMTNZWCO-UHFFFAOYSA-N 486.580 3.536 0 1 JHAF Cc1cn2c(-c3cn[nH]c3)c(C(C)C)nc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 72125957 MNFUHICZWCLZON-UHFFFAOYSA-N 478.988 3.994 0 1 JHAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC 82192131 OHGPGFQWLIHRMJ-JTHBVZDNSA-N 485.650 3.926 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CCN(C)CC1 95664344 ULGCSAYUPDOUDK-QFIPXVFZSA-N 466.557 3.871 0 1 JHAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C 95687361 NVXPNBRGNSOBAH-HOOSLVGPSA-N 499.583 3.821 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)CC1CCCCC1 95834560 IQYSMTYHXLACAW-GLDPYIMESA-N 471.642 3.767 0 1 JHAF CCC[C@@H](Nc1cnc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170493 JYBVCXGFJLXTCP-GOSISDBHSA-N 476.459 3.839 0 1 JHAF c1cncc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7cccnc7)nn56)n4)nnc3s2)c1 96931306 XKIFXSAGKUTPDS-UHFFFAOYSA-N 481.530 3.538 0 1 JHAF COc1cc2c(cc1OC)C(=O)N(Cc1nnc(-c3ccc(Cl)cc3)o1)/C(=C/N1CCOCC1)N2 100534296 MWQUVXHBYKGRRV-FYJGNVAPSA-N 497.939 3.606 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@H](C2)N(C)CC[C@]314 101096846 CEMNPQJBUQZWJA-KCTKEQPKSA-N 478.976 3.539 0 1 JHAF CC(C)(C)n1c(-c2ccccc2C(=O)NC2CCNCC2)nc2cc(-c3cnc(N)nc3)ccc21 146669712 ACVYXPYPSOYVRW-UHFFFAOYSA-N 469.593 3.979 0 1 JHAF Cc1cc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@@H]3C2)nc(C(F)(F)F)n1 167191396 OCCHVQFBOSEWLB-GJZGRUSLSA-N 472.446 3.608 0 1 JHAF CC(C)CNc1nc(/C=C2\CCC(=O)N2C)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 169208142 QYCVFPPIHOYZJB-CIAFOILYSA-N 458.566 3.950 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5ccc(O)cc5O4)ccc3O[C@@H]2CO)ccc1O 169356486 RIVWCRMDCIGKGL-ZPZUNKDASA-N 450.443 3.686 0 1 JHAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)cc2)CC1 169703313 ROFFYOZDQKAEKC-UHFFFAOYSA-N 499.559 3.708 0 1 JHAF CNc1nc(Nc2cc(OC)c(C(=O)N3CCC(N(C)C)CC3)cc2Cl)ncc1Cl 169705093 BLBQRYNYKACBEQ-UHFFFAOYSA-N 453.374 3.744 0 1 JHAF O=c1c2cn[nH]c2c2ccc(-c3ccccc3CN3CCCNCC3)cc2n1CC(F)(F)F 205047179 OUKIQEXOLIAUJT-UHFFFAOYSA-N 455.484 3.902 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1 586930639 NMFCOZLUPJSCSB-UHFFFAOYSA-N 490.651 3.654 0 1 JHAF CCCC(Br)(CCC)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586971573 UXCDNGCJDSLUMC-UHFFFAOYSA-N 451.409 3.503 0 1 JHAF Cc1csc([C@@](O)(Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C(F)(F)F)n1 587093755 GOGCBDBUKQTRBD-ZDUSSCGKSA-N 459.393 3.614 0 1 JHAF CN(CC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587360270 MCLBWAMVPXKOFG-UKILVPOCSA-N 499.516 3.511 0 1 JHAF CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31CC(=O)c3ccc4c(c3O1)CCCC4)C2=O 587526528 UICNMGBSYDRCAW-UHFFFAOYSA-N 480.557 3.771 0 1 JHAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587571717 PBHMVRPLLQXQOI-RLWLMLJZSA-N 490.443 3.588 0 1 JHAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587772243 ZCBJKHPBUBBFAZ-OQHVVPOVSA-N 489.385 3.930 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2c[nH]c3ccccc23)N1 587851960 YPBVXLPZDLHDKL-MPBGBICISA-N 451.361 3.892 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587852458 LETUPKMQBXEBRD-PTPDTQQLSA-N 481.387 3.601 0 1 JHAF COc1cc2c(cc1OCCCN1CCN(c3ccccc3OC)CC1)[C@@H](C)[C@@H](C)C(=O)O2 653714971 LAYQYRVEKQDMGI-RBUKOAKNSA-N 454.567 3.954 0 1 JHAF CCOC(=O)[C@H]1Cc2ccncc2[C@@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962636591 XGVMCEWUZBIIHN-SBQVMTCPSA-N 494.544 3.510 0 1 JHAF C[C@]1(c2ccc(OCc3c(F)cccc3Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963213916 JBEDGHVJHBXRBD-MCEYFSPLSA-N 494.954 3.803 0 1 JHAF COC(=O)N1CCC(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1 1772633847 IBSKDQJNDIMKAV-OAHLLOKOSA-N 468.583 3.569 0 1 JHAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(F)c(F)c2Cl)C1 1772635270 BSCIRYCFFYWOHM-NSHDSACASA-N 465.888 3.639 0 1 JHAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccn3)[C@@H]2c2ccc(F)cc2)c1 1857534608 FOQMWTFUDOIUSD-GOTSBHOMSA-N 455.493 3.906 0 1 JHAF COc1ccc(-c2ccc3[nH]ccc(=Nc4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cn1 1857628488 AHRLRPRTCOFDAI-UHFFFAOYSA-N 453.546 3.859 0 1 JHAF CN=c1cc(CCCCOc2ccc(NC(=S)NCCCn3cncc3C)cc2OC)cc[nH]1 1857639313 HJQIWLQVPYBYLU-UHFFFAOYSA-N 482.654 3.837 0 1 JHAF CCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1 1857745465 CAGWOYBCTPGQGT-FTJBHMTQSA-N 453.652 3.551 0 1 JHAF COCCCC(=O)O[C@H](CCc1ccc(O)c(OC)c1)C[C@H](CCC[C@@H](C)O)OC(C)=O 2356736733 LDNGGYVXNMZIEY-JRGCBEDISA-N 454.560 3.545 0 1 JHAF CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1ccccc1OC(=O)c1cccs1 13125876 STPIWSXKPHLDEB-HXUWFJFHSA-N 472.519 3.736 0 3 JHAF CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 760223 IYFGYEQVIJXNDM-GOTSBHOMSA-N 463.578 3.736 0 1 JHAF CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 764842 QYILMWONRJXGSE-DENIHFKCSA-N 482.650 3.786 0 1 JHAF NCc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(C(=O)O)c2c34)c(OCC(=O)O)c1 3811965 XHFPCCAKVFLVPR-ZDUSSCGKSA-N 471.897 3.500 0 1 JHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4274894 MYDKXYSAOLZLSS-HLAWJBBLSA-N 475.586 3.511 0 1 JHAF Clc1ccc(N2CCN(Cc3cnn4c(I)cccc34)CC2)cc1 13862502 DQWYVTVADJXAAR-UHFFFAOYSA-N 452.727 3.915 0 1 JHAF CC(C)C[C@H](C(=O)NCCCOC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 16032842 WPTVBPVYMMXSNO-QFQXNSOFSA-N 468.598 3.549 0 1 JHAF biogenic Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)C[C@H]3C)ccc2s1 28099256 ZCBIVSSLVLQVAM-TZIWHRDSSA-N 482.650 3.606 0 1 JHAF COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O)ccc1OCCOc1cccc2ccc(C)nc12 28706681 CICOLAHSKDDBJB-QHCPKHFHSA-N 463.490 3.722 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(C)CC[C@]314 36221604 LCRBGGVXFPUISF-UXWNPHPLSA-N 478.976 3.539 0 1 JHAF Cc1cccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 49031899 XFHMVSHTEOTFNB-MKXGPGLRSA-N 455.363 3.555 0 1 JHAF CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2C1 66251296 HIPNHNLFGMETKO-AWEZNQCLSA-N 455.424 3.764 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc2)cs1 82069771 RCZJOKYZIJIMGP-HXUWFJFHSA-N 492.601 3.537 0 1 JHAF CCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82207001 BBIQLCYRANVEDI-FQEVSTJZSA-N 454.571 3.583 0 1 JHAF COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CC4CCCCC4)CCC[C@H]3[C@H]2[C@@H]1C 85532546 GNJCGXSCPRGLRR-XSGHGMDYSA-N 473.610 3.772 0 1 JHAF biogenic,in-vitro NC1(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 95581563 LEFZGZYEAILDKJ-OAQYLSRUSA-N 460.969 3.815 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccc(F)cc1)[C@@H](C)CO2 95687522 RUNKNCANYHFKRM-YTZAWJCFSA-N 499.583 3.821 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95690125 BCUUTPUMPAWJAT-MFEFFIJZSA-N 472.561 3.906 0 1 JHAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccncc2)O3)c1 95703672 UYZOQEBTKYOMKM-CUVVAGTFSA-N 490.604 3.504 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95730415 OGNBHIXSMVQURJ-JXALWOEJSA-N 460.640 3.772 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95734722 BJNIKYIOOVPCTN-IEGUWTFLSA-N 464.603 3.603 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC(F)(F)F 95900343 SJYXGOSVXNMHEN-WELBPKCISA-N 497.445 3.533 0 1 JHAF CC(C)c1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H](CO)O2)nn1 95908035 WAMQJZQECGGADK-ZHALLVOQSA-N 456.374 3.829 0 1 JHAF COc1cccc2c1[C@H]1CCN(CCCCN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C=C[C@@H]65)[C@H]4C3=O)C[C@@H]1C2 100013158 JFLJSOJGVKQKJH-CUFFGTPWSA-N 458.602 3.656 0 1 JHAF CCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 101503550 HXBQFOBIFVYVOF-USGHLHOHSA-N 472.593 3.669 0 1 JHAF Cc1cc2cccnc2n1CC(=O)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143577027 ZOGVJPILSNMYPD-UHFFFAOYSA-N 457.563 3.693 0 1 JHAF COC[C@@H](C)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)CC1 145882832 QLCJIPGWHXHUGO-LJQANCHMSA-N 473.581 3.690 0 1 JHAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Cc1ccc(Cl)cc1 169353761 BVPVUSPPHFLKMI-MZLICYQSSA-N 454.954 3.789 0 1 JHAF N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)COc2ccccc2)cc1 169703302 GJHOCVJIBHITPR-BFLUCZKCSA-N 468.557 3.728 0 1 JHAF Cc1nc2cc(Nc3cc(NC4CCN(c5ccc(C#N)cn5)CC4)c(C(N)=O)cn3)ccc2o1 205059286 RKWQODWBHNEEIJ-UHFFFAOYSA-N 468.521 3.721 0 1 JHAF COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@](C)(O)C(=O)O 207154618 GKTHBLFRPXAGOR-QHCPKHFHSA-N 486.933 3.991 0 1 JHAF COc1ccc(-n2cccc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)c2=O)cc1 221484131 LLXJJBGOKYODAN-HMAPJEAMSA-N 452.470 3.919 0 1 JHAF CO[C@@H]1CCC[C@H](N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)C1 223898820 XLYOTFRFKXTPLE-IPMKNSEASA-N 466.550 3.653 0 1 JHAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](O)CCC[C@@H](C)CC=C[C@H]3[C@@H]1O 254201000 SEJHGGVKMSZDDH-MDRUZBMKSA-N 479.617 3.636 0 1 JHAF CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)(C)C 584904944 XXIXMIAOXNBYOY-HKUYNNGSSA-N 455.536 3.858 0 1 JHAF in-vitro CC(=O)N[C@@H](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(Br)cc1 586985582 PCYYVRQRSIAJOW-KRWDZBQOSA-N 481.354 3.805 0 1 JHAF COC(=O)c1cc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2cn1 587140079 BITGZJCCKNNOOP-OAHLLOKOSA-N 454.911 3.603 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(O)ccc2Oc2c(CO)ccc(NCCN(C)C)c21 587385126 BSFFQQIXXRUFSF-MHZLTWQESA-N 475.545 3.763 0 1 JHAF Cc1nn([C@H]2CCS(=O)(=O)C2)c2ncc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc12 587531041 IRLOCCLMZOPXRZ-HTAPYJJXSA-N 451.548 3.685 0 1 JHAF COC(=O)C[C@@]1(c2cccc(OC)c2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601341 SBONDYPFOMIYJR-BWKNWUBXSA-N 450.443 3.830 0 1 JHAF CC1(C)C(=O)N([C@H]2CCc3c(NS(C)(=O)=O)cccc32)c2nc(Nc3ccccc3)ncc21 1772612375 OPSONJKOCBCHTM-FQEVSTJZSA-N 463.563 3.903 0 1 JHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN2C(=O)CC[C@H]2C1 1772646720 ZNAJXQBCBRMSQK-INIZCTEOSA-N 456.424 3.888 0 1 JHAF O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(N3CCC3)cc2)CC1 1857534875 VMERACSLFCLHSV-UHFFFAOYSA-N 469.607 3.510 0 1 JHAF C[C@H](C1CC1)n1cc(-c2c[nH]c3ncc(F)cc23)[nH]c(=N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1=O 1857585572 VMSARYNSQOSSTB-BTIDFWQWSA-N 465.529 3.620 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@](C)(OC(=O)C(C)=CC)[C@H]12 2356490280 CIGVAAVYJJZUMZ-HXGVMKOYSA-N 488.577 3.838 0 1 JHAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@H](O)[C@@H]3O 2356613108 AEPBPCUNWNUUEC-SICUHKDTSA-N 460.655 3.790 0 1 JHAF COc1cc([C@H]2Oc3cc(C=Cc4cc(O)cc(O)c4)cc(O)c3O[C@@H]2CO)cc(OC)c1O 2356674237 AAMJZOZEBWGQTJ-ISKFKSNPSA-N 468.458 3.570 0 1 JHAF C=CC(C)=CC[C@@]1(C)[C@@H]2C[C@@H](OC(C)=O)C[C@H]3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]23C(=O)C[C@H]1C 2356747307 IHEGPSNNXNVYDQ-MWINSARKSA-N 476.566 3.877 0 1 JHAF C[C@@H](NC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1)c1ccc2c(c1)OCCO2 3055540 OQTPLCIZAIRMIQ-OAHLLOKOSA-N 459.495 3.796 0 3 JHAF COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1OC 6552150 ZYLXACQBYAYEKJ-UHFFFAOYSA-N 493.585 3.738 0 3 JHAF Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCC(=O)Nc3ccccc3Cl)n2)cc1 12492622 KCWPXZVVZGTMDR-UHFFFAOYSA-N 464.956 3.676 0 3 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 770924 RQWKTYWENAXINB-XORNHQRDSA-N 473.932 3.707 0 1 JHAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)o1 1824229 SFPFNCWGYVWGFU-RBUKOAKNSA-N 453.292 3.897 0 1 JHAF O=c1c2cccn2c2ccc(F)cc2n1CCNC(=S)Nc1ccc(Br)cn1 13861545 RASMUIBDADGVHI-UHFFFAOYSA-N 460.332 3.537 0 1 JHAF COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@H](C(=O)OC(C)(C)C)c2cccs2)c1 27429559 NTKYJYVFQVWEEN-UGKGYDQZSA-N 472.607 3.993 0 1 JHAF N=C(N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3cc(F)c(F)cc3F)cc2)c1 28106869 QTHCNNAHCRGOBJ-UHFFFAOYSA-N 477.468 3.510 0 1 JHAF O=C(O)C[C@@H]1CN(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)C(=O)c2ccccc21 29129109 HHTIVXXYFHLNOF-GOSISDBHSA-N 483.528 3.637 0 1 JHAF CCNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1 36348778 WBKUCTFQCODRAC-UHFFFAOYSA-N 461.522 3.869 0 1 JHAF O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CC3CCC2CC3)cc1 38749637 KTDPNWUTJRIBEI-UHFFFAOYSA-N 493.379 3.963 0 1 JHAF Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)N2CCN(C)CC2)c2ccccc2)CC1 40423686 HJYNPOYFJFVNCP-OFVILXPXSA-N 481.689 3.824 0 1 JHAF CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccncc4)ccc32)CC1 43199853 DZQCLSBGAFCGER-UHFFFAOYSA-N 454.596 3.820 0 1 JHAF Cc1nc2nc(C(=O)NCCc3cccnc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58574977 LODNLIGCRDVPHF-UHFFFAOYSA-N 455.349 3.838 0 1 JHAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)c1ccccc1 71294983 OONWKIZEPPIBRI-GDLZYMKVSA-N 496.519 3.709 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5cc(O)ccc5O4)ccc3O[C@@H]2CO)ccc1O 71330102 DYIHXTNZKXTOCN-GPUOULLFSA-N 450.443 3.686 0 1 JHAF O=C(CCCCCc1ccccc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 72107984 JGLMUXNSTAMUOM-JWQCQUIFSA-N 465.594 3.632 0 1 JHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)OCCc3ccccn3)C(C)C)cs2)c1 82082625 PKOOFLPWJZIUJN-NRFANRHFSA-N 469.563 3.763 0 1 JHAF CC(C)Oc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1 95572180 UQCVTIDCLQQOIM-CQSZACIVSA-N 466.929 3.989 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95703570 KNEFQEIUBZRATN-BVFVYWQFSA-N 490.604 3.504 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)CC1 101086022 ZMBGSOLROXLEAB-GWZVJQKXSA-N 496.696 3.531 0 1 JHAF CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc(C)c2oc(=O)c(C(=O)OC)cc2c1 103287330 OCWMVUSVEOTFHO-UHFFFAOYSA-N 467.474 3.920 0 1 JHAF O=C(NCCO)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccc(Oc2ccccc2)c1 104565536 SBGTYXZUVRJOEP-LOSJGSFVSA-N 466.578 3.767 0 1 JHAF CCOC(=O)c1c(C(=O)OCC)c2cc(OC)ccn2c1C(=O)c1cc(OC)c(OC)c(OC)c1 299819375 BYWWNMOTJVWBHG-UHFFFAOYSA-N 485.489 3.558 0 1 JHAF COC(=O)c1ccnc2[nH]c(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)nc12 586915841 RWYZVFXEKZCVKH-XGICHPGQSA-N 451.479 3.559 0 1 JHAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cnc(Br)cc3[nH]2)cc1 586943837 GXALYPKHIQWFRW-UHFFFAOYSA-N 463.382 3.970 0 1 JHAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587001437 ZSYTZWKKXNNJDR-UHFFFAOYSA-N 480.278 3.864 0 1 JHAF COc1ccc(C(=O)c2ccccc2-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1F 587144293 LBNFGNCLPIYULG-UHFFFAOYSA-N 453.495 3.859 0 1 JHAF O=C(O)CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(F)cc21 587333544 KOHFIPQTQDUYKH-WIOPSUGQSA-N 465.408 3.746 0 1 JHAF C[C@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590923 DGIKGIFILXNZPH-RPLLCQBOSA-N 475.497 3.507 0 1 JHAF CCOc1ccc(-c2nn(C(=O)C(=O)Nc3ccc(OC)nc3)c(=O)c3ccccc23)cc1OCC 587670845 ITTKGBLZUFSHIZ-UHFFFAOYSA-N 488.500 3.543 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC2OCCO2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587751895 ZVNGBMUNNGWLAT-OSRJUQGESA-N 473.383 3.994 0 1 JHAF O[C@](CN1CCC(c2nc(-c3ccc(F)cc3)no2)CC1)(Cn1cncn1)c1ccc(F)cc1F 653757191 VDJWLNRAOXETDW-XMMPIXPASA-N 484.482 3.513 0 1 JHAF CC(C)COC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1 653859622 YAGXMGHALYWXPX-UHFFFAOYSA-N 456.568 3.931 0 1 JHAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2c(O)cccc2[C@@]12NCCc1c(C(=O)O)cccc12 963131786 OMNDQMPJXTXTDB-MCQPEXAWSA-N 471.509 3.778 0 1 JHAF O=C1C[C@H](C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(Cc2ccccc2)CC1 1772600312 YCTHCSJRHVWQLA-AREMUKBSSA-N 453.586 3.969 0 1 JHAF CCC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1 1857601075 JWMCJXVNLPYPSB-UHFFFAOYSA-N 496.489 3.813 0 1 JHAF FC(F)c1csc(-c2nc(=N[C@@H]3CCC(F)(F)C3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)n1 1857649690 VSPSEEIARINUPO-DTORHVGOSA-N 452.428 3.976 0 1 JHAF CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@@H]1COc3ccc(OC4CCCC4)cc3[C@@H]1O)CO2 2356413498 YZSHRIDQLYHLRR-KCXKOMAXSA-N 455.551 3.520 0 1 JHAF C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356837406 LJWRYQJSJWEUBF-IBFSVXAXSA-N 496.721 3.640 0 1 JHAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=S)Nc1ccccc1 2356868077 WXZWMAHODXGKNG-BRSBDYLESA-N 467.469 3.775 0 1 JHAF CCc1nc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cn2c1N(CCC(C)C)CCN(C)C 61908897 LYTBECYTMHIMJP-UHFFFAOYSA-N 464.614 3.662 0 3 JHAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1F 4041934 AIPLULJKKNQRDN-TZIWHRDSSA-N 478.362 3.899 0 1 JHAF CC1(C)Oc2c(c(O)c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c23)[C@@H](O)[C@@H]1O 13382515 URIYKZJKPWZIOI-BVAGGSTKSA-N 458.466 3.962 0 1 JHAF biogenic CCCCc1nc(-c2cncc[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742404 DCULNHNSEJSWNW-UHFFFAOYSA-N 452.522 3.817 0 1 JHAF Cc1ccc([C@H](N)[P@](=O)(O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 13807060 VFCWFKWCJNVXHO-DSNGMDLFSA-N 494.528 3.894 0 1 JHAF COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)NC3CCCCC3)c2=O)cc1 25425132 PDZTWDUBSMTBRA-MSOLQXFVSA-N 479.581 3.962 0 1 JHAF biogenic O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1OC(F)(F)F 29125372 QCOHFDCKNXXYHU-UHFFFAOYSA-N 492.947 3.891 0 1 JHAF CN(C(=O)/C=C/c1cccs1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 40943064 CREYUPGJHVPMCU-NUINQRJCSA-N 492.641 3.558 0 1 JHAF CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)cc(Cl)c3n2)CC1 45336589 DDDIQTMRULKMKD-UHFFFAOYSA-N 495.436 3.542 0 1 JHAF COc1nc(-c2ccc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)cs1 45349452 VBEKOCDGOZPIRV-UHFFFAOYSA-N 489.398 3.857 0 1 JHAF O=C1C[C@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 64491723 WFQCHVQFPPWIGB-XMMPIXPASA-N 457.496 3.719 0 1 JHAF Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1 66258742 QIJPXEALWJLAOE-UHFFFAOYSA-N 452.562 3.950 0 1 JHAF CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1C[C@@H](O)CO 68206917 UUWCYYJATGFUAS-QGZVFWFLSA-N 468.525 3.830 0 1 JHAF CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1 71329383 CJVXPWZJWZDNTG-UHFFFAOYSA-N 453.549 3.845 0 1 JHAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCOC)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143928 XHQWMLYXIGEKCB-IAGOWNOFSA-N 472.586 3.878 0 1 JHAF CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2ccc(Cl)cc2Cl)CS3)cc1 84652695 WOSQPLJBEFGQJU-UHFFFAOYSA-N 453.376 3.937 0 1 JHAF CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)CO2 85593004 YZSHRIDQLYHLRR-DYCBMTEISA-N 455.551 3.520 0 1 JHAF biogenic,in-vitro O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95866091 CXCJKRBRBPYFEU-GIFXNVAJSA-N 481.474 3.974 0 1 JHAF COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1 96282650 BOLNPUUFITZYID-UHFFFAOYSA-N 461.566 3.771 0 1 JHAF Cc1cccc(-n2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3nncc-3c2O)c1 103538213 OSUVMBXIRJTJIU-UHFFFAOYSA-N 495.362 3.844 0 1 JHAF COc1cc(OC)c(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)c(OC)c1 115732393 TWXMDQCPJHAYOY-UHFFFAOYSA-N 471.531 3.802 0 1 JHAF O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4ccncc4c3)cc2F)C1 118580126 LBMQPVHFTNDFBZ-INIZCTEOSA-N 457.509 3.716 0 1 JHAF C=CC(=O)Nc1cc2c(Nc3cc(OC)c(Cl)cc3OC)ncnc2cc1OCCNC(C)=O 143243257 UVUWLFQIXSVZBI-UHFFFAOYSA-N 485.928 3.683 0 1 JHAF Cc1c(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]32)c2ccccc2n1C(N)=O 205049834 FXPLEXVSFQOHCJ-RVHYNSKXSA-N 482.943 3.517 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](Nc3cccc(OC(F)(F)F)c3)C2)c1 220560253 DQVNMGBRDUEQIV-MOPGFXCFSA-N 484.475 3.727 0 1 JHAF Cc1nn(-c2ccccc2)cc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1 222576357 QIMGORSOWHPBSK-UHFFFAOYSA-N 450.383 3.928 0 1 JHAF COCCCCN1CCN(C(=O)c2cc3c(cc2OC)nc(O)c2cnn(C4CCCC4)c23)CC1 261133527 LQDSQHVOVYWMFO-UHFFFAOYSA-N 481.597 3.598 0 1 JHAF COc1cccc(NCc2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)c1 473247742 GTCLAOYYNXUHLS-UHFFFAOYSA-N 471.443 3.946 0 1 JHAF COc1cc2nc([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2cc1Cl 586933253 OENNOTGVEWBMKT-HXUWFJFHSA-N 464.975 3.537 0 1 JHAF CCCCS(=O)(=O)N[C@H](c1nc2cc(C(=O)OCC)cc(Br)c2[nH]1)C(C)C 586933305 PHLJMWGAXDXWIR-HNNXBMFYSA-N 460.394 3.919 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(C(F)(F)F)c3[nH]2)C(C)C)cc1 586933667 VUIAWOMVRARUSE-GOSISDBHSA-N 468.501 3.893 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](N)c5ccc(F)cc5F)[nH]c4c3)cc2)CC1 587151599 SVQDCAHUDSTOJP-VWLOTQADSA-N 490.558 3.889 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(C(=O)O)c4[nH]2)cn3C2CC2)CC1 587171923 CEZOMTNJKQTCBM-UHFFFAOYSA-N 475.524 3.859 0 1 JHAF Nc1cc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cc1N 587202456 DRVRZPIMUSWPSS-JOCHJYFZSA-N 459.506 3.828 0 1 JHAF CCOC(=O)C(C(=O)OCC)[C@@H](C)[C@@]1(c2ccc(NC(C)=O)cc2)CC(=O)c2cc(C)cc(N)c2O1 587389464 KQRUBBPCSDEXFF-CHAGWJKLSA-N 496.560 3.775 0 1 JHAF CCOC(=O)c1cnn(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)c1 587580403 HYEWWFYFYMJHCA-QPPBQGQZSA-N 457.442 3.853 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587726139 UYDWZATYVPPCRO-MQJDWESPSA-N 468.294 3.646 0 1 JHAF CCOC(=O)c1cnn(-c2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cn2)c1 587765339 SNZXLAZVQSVACR-YUNKPMOVSA-N 459.319 3.969 0 1 JHAF OC(O)[C@]1(c2ccc(Br)s2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962959318 RIPLIPAZKCFCNV-GOSISDBHSA-N 478.330 3.735 0 1 JHAF C[C@]1(COc2ccccc2OCC(=O)O)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168096 FUEWRQBKNCINHK-RNODOKPDSA-N 473.831 3.715 0 1 JHAF CN1C[C@H]2C[C@H]1CN2C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nc(O)sc5c4)c23)C1 1772571446 VRXJDLLSXRCCLD-AEGPPILISA-N 492.630 3.770 0 1 JHAF O=C(CNC(=O)Cc1ccccc1)NCc1cnc2scc(-c3ccc(Br)cc3)n12 1857758859 DYHZTKCIQODDQG-UHFFFAOYSA-N 483.391 3.800 0 1 JHAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2F)on1 61907300 SHTKRJQFWVWREL-IBGZPJMESA-N 479.480 3.938 0 3 JHAF COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)Nc4cccc(O)c4)C3=N2)cc1OC 104030382 SGCLUKAWHWIJRP-APWZRJJASA-N 462.428 3.526 0 3 JHAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 784902 ZOGKSMXOJSUYQB-OTXZSLPXSA-N 480.605 3.515 0 1 JHAF CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1 788585 SODZFUSMKFRHMH-RPWUZVMVSA-N 462.546 3.837 0 1 JHAF CN(Cc1ccccc1)c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1 2500137 ORHMBHRURSQYCX-UHFFFAOYSA-N 457.534 3.814 0 1 JHAF N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCCCC3)c2=O)cc1 13527025 PRABLKQOJPKXPH-UHFFFAOYSA-N 493.011 3.909 0 1 JHAF COc1ccc(/C=C/C(=O)OCCCOC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 18032258 MYBMFTHKYVDHLU-QHKWOANTSA-N 456.491 3.924 0 1 JHAF CSCC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 25200232 OZVLSKPKAOQXFE-VQIMIIECSA-N 477.508 3.777 0 1 JHAF biogenic CN(C)CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 26656597 JIXBHICTZCSINX-QVDUQQMDSA-N 485.628 3.677 0 1 JHAF CCOC(=O)CCCNC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(C(=O)OC)c(C(=O)OC)cc3C=C[C@H]12 27526457 XLTVZYUJZJHLKM-KWTBFXGESA-N 485.577 3.810 0 1 JHAF COc1cc(C)c(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2-n2cccc2)cc1OC 28005993 VQMCWXZNGKBQCI-UHFFFAOYSA-N 487.622 3.728 0 1 JHAF Cc1cccc(C)c1Cc1[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C 28825458 PFRMPRUILAXAIG-VWLOTQADSA-N 490.648 3.617 0 1 JHAF CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)nn(-c2ccc(F)cc2)c1C(=O)NCc1ccccc1 28966018 FDUDJNRGSHUFLA-FGZHOGPDSA-N 497.567 3.584 0 1 JHAF CC(C)(C)NC(=O)NC1CCN(CC(=O)N[C@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)CC1 29394984 OVNWFFMUVPDNBX-DQEYMECFSA-N 495.643 3.540 0 1 JHAF COc1cc2nc(N3CCC(N4C(=O)CC(C5CCCCC5)CC4=O)CC3)nc(N)c2cc1OC 34802002 KRNDXGQFFVCORH-UHFFFAOYSA-N 481.597 3.544 0 1 JHAF CN(C)CCCNCCS(=O)(=O)c1cccc(Nc2ccc(-c3cccc(N(C)C)c3)cn2)c1 45227424 TVVUBDHFBGIMEP-UHFFFAOYSA-N 481.666 3.873 0 1 JHAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC1)c1ccc(NS(C)(=O)=O)c(F)c1 60327139 ORDRPLSZMMSMSF-LBPRGKRZSA-N 489.491 3.962 0 1 JHAF CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cccc(O)c4)O[C@@]1(C3)O2 64528352 WQEXBJWFPAMSGJ-HLGBLHBBSA-N 490.593 3.795 0 1 JHAF CC(C)OC(=O)[C@@H](C)NC(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@H](C)C3 66123914 DCTPAPJHPANEPG-QZTJIDSGSA-N 467.566 3.530 0 1 JHAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130237 IJNYZHRMQRAXMQ-KRWDZBQOSA-N 482.581 3.528 0 1 JHAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)C[C@H](Cc2ccccc2)N3)cc1 82204951 YPJPGZFDMGKPOD-NRFANRHFSA-N 474.586 3.777 0 1 JHAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3ncccn3)cc2o1 84741330 RCUBODWMLROCCW-UHFFFAOYSA-N 453.510 3.794 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)NC[C@@H]1C 95687987 PDIDLTQAOLTXKU-DMPWYTOCSA-N 458.534 3.563 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2OC[C@H](C)NC[C@H]1C 95688956 NUZAMTOBMKNCBP-VVBPWWLESA-N 458.534 3.563 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)NC[C@H]1C 95689886 YXLXBGWRVYMONT-VVBPWWLESA-N 458.534 3.563 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@H]1C 95690094 HUUYFVWWRMTXKP-HHJKRLRDSA-N 499.652 3.948 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O 95699572 HWGIWWAGVCHGKZ-MPCDZSKCSA-N 493.604 3.699 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1F)O2 95726483 BPFQPMHSEGKASF-UTDGGAFPSA-N 470.545 3.638 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95794128 JOLNEHFVMQQSOB-RRQZXNHTSA-N 486.657 3.967 0 1 JHAF C[C@@H](CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21)C(F)(F)F 101037666 RTNYNRSDWYMGBU-LBPRGKRZSA-N 465.453 3.857 0 1 JHAF O=C(c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O)N1CCCC1 101637614 XMDNMDCNJMCFPO-UHFFFAOYSA-N 463.273 3.773 0 1 JHAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2c(F)cccc2Cl)CC1 104284821 VKBHJYPTOAZENY-JTHBVZDNSA-N 493.410 3.978 0 1 JHAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(-n3c(=O)[nH]c4ccccc43)c2)nc1 113543285 WJGCTARZJSWTTL-KRWDZBQOSA-N 450.502 3.970 0 1 JHAF Cc1ccc(CN[C@H]2C[C@@H](N(C)C)CC[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 195099947 NLONFJGNHQMKBJ-ZRBLBEILSA-N 490.570 3.501 0 1 JHAF CCCCNc1ncc(-c2ccc(NC(=O)C3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1 261080381 BONBXBPLENOTTM-XUTJKUGGSA-N 481.645 3.746 0 1 JHAF O=S(=O)(Cc1nc2ccc(Br)nc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950926 MIFKDJKZNCVAHT-UHFFFAOYSA-N 450.362 3.653 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(C(F)(F)F)nn4C)[nH]c3c2)cc1 587118657 SYOAVHXIQRQYBB-UHFFFAOYSA-N 451.430 3.792 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)cc(C(=O)O)c4[nH]2)cn3C2CC2)CC1 587172849 NGXONDUZCOMGRE-UHFFFAOYSA-N 493.514 3.998 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594205 MAGKICYNHGKHLC-KDKKVDMDSA-N 453.491 3.891 0 1 JHAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587774452 NUZQWLBJGBUORN-FEIXKDCKSA-N 483.378 3.889 0 1 JHAF CCOc1cccc([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962712005 TVOKUDXKUXNPAZ-GHTZIAJQSA-N 455.404 3.951 0 1 JHAF Cc1nccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1O 963061941 GEZAYHDGIQFACJ-IPJJNNNSSA-N 467.522 3.664 0 1 JHAF COc1cc2c(cc1OC)[C@](CO)(Cc1ccc(F)cc1)N(C(=O)c1ccccc1N)CC2 963150411 FJDXVLZWFZJEHH-AREMUKBSSA-N 450.510 3.554 0 1 JHAF COc1ccc2c(c1OC)[C@@H](c1nc(C)ccc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805724 FRPQOHLSYPLCTQ-DEOSSOPVSA-N 471.513 3.951 0 1 JHAF O=C1Nc2cc(Br)c(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1ccc[nH]1 1772623946 HWLPDPPQROWEHB-SIBGDRKGSA-N 452.308 3.733 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)([C@H](C)OC(C)=O)[C@@]12C 2356391574 SNODXXCIXZZWAD-OWZAUDCWSA-N 490.637 3.596 0 1 JHAF COC(=O)[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CC[C@@](C)(O)[C@@H](COC(C)=O)OC(C)=O 2356561820 HDTUORYAGNGXMB-NDQLCDFNSA-N 452.588 3.964 0 1 JHAF CC(=O)OC[C@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@H](OCc4ccccc4)[C@@H]12)C(=O)OC3 2356766832 DPXAKARHCFTMDE-LCGRTSHQSA-N 456.535 3.748 0 1 JHAF CC[C@H](C)[C@H](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@@]12C 2356779899 YRSGCNGBLIDZJS-ZFJDYKERSA-N 494.713 3.780 0 1 JHAF CCc1nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C)C(=O)Cc1ccccc1 61927674 MUUHJQRSAVWTQV-UHFFFAOYSA-N 486.572 3.920 0 3 JHAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCOCCO 4212686 NPMXTJNBUXYMKP-MOPGFXCFSA-N 459.356 3.727 0 1 JHAF C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCCC4)c(=O)c3c2)C1 9495396 CTHACLBIDQQHQM-IRXDYDNUSA-N 459.612 3.647 0 1 JHAF CC(C)OCCNc1ncc(Cl)cc1C(=O)N[C@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 13685238 KZFHBKZMEAQVDZ-IBGZPJMESA-N 474.989 3.695 0 1 JHAF CC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O 14974326 DEJDBOMWUVPBEO-FGZHOGPDSA-N 497.567 3.584 0 1 JHAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C3C=CC=C[C@H]3N(C)C(=O)[C@@H]2c2nnn[nH]2)cc1 26574839 JKCBHCHDWISWIV-QPPBQGQZSA-N 492.587 3.676 0 1 JHAF CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CCN4CCCC4)cc3)ncc2c1=O 39136227 LYINTIKJROJCGF-UHFFFAOYSA-N 490.608 3.970 0 1 JHAF in-vitro CCN(CC(=O)N1CCN(c2ccncc2)CC1)Cc1nc2ccccc2n1Cc1ccccc1 40414431 ZAWHVIATEKHWAO-UHFFFAOYSA-N 468.605 3.650 0 1 JHAF CC(C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCC1 43746603 MTABIBHUHWDYAD-USZFVNFHSA-N 484.600 3.837 0 1 JHAF biogenic CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@H](C)C(F)(F)F)CC2)cc1 53314299 AUOFMPDTQJOGSS-MRXNPFEDSA-N 498.523 3.585 0 1 JHAF Cc1ccc(CC(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)OCc2ccccc2)c2ccccc12 58590867 GVISUYOCGPGXGU-QFIPXVFZSA-N 463.486 3.573 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCCC1)[C@@H](C)CO2 95690895 MAKKLZBPABPJBZ-IMWIBFENSA-N 487.641 3.948 0 1 JHAF COc1ccccc1CN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H]1C 95693195 ZMJDYVBEASXUEV-GNBJCERTSA-N 483.609 3.660 0 1 JHAF O=C(c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl)N1CCC2(OCC3(CC3)CO2)[C@H](O)C1 103246457 CSEFRJDOVFEORM-OAHLLOKOSA-N 485.890 3.614 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(Br)c3)C[C@H]3C[C@H]32)c2ccccc21 143966337 PVOOIRJEFAYJPX-DPMMWBKBSA-N 482.338 3.964 0 1 JHAF CC1(C)CC=C(c2cc(C3(O)CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146868521 CFBZXKHPVPVDBF-UHFFFAOYSA-N 468.579 3.523 0 1 JHAF CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccncc12 147915815 AIIDVYGEYUTDCW-GBXCKJPGSA-N 488.922 3.677 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]32)c2ccccc21 205056168 WPZMJRNXGPERPQ-BKTGTZMESA-N 469.904 3.672 0 1 JHAF CN(C)[C@@H]1CCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1 207290933 ATPYWBVXICTTQM-UKRRQHHQSA-N 494.646 3.605 0 1 JHAF COc1ccc(-c2ccc3[nH]nc(C(=O)NCC4CCN(Cc5ccc(C(=O)O)o5)CC4)c3c2)cn1 220789497 ZOFDKUGNFQINCC-UHFFFAOYSA-N 489.532 3.567 0 1 JHAF NC(=O)c1c(-c2cccc(C(F)(F)F)c2)c(Cl)n2c1CN(C(=O)NC1CCOCC1)CC2 223361360 XDDNFRQRNABUFW-UHFFFAOYSA-N 470.879 3.630 0 1 JHAF COC(=O)CCC(=O)OC/C=C(\C)CCC1=C(C)[C@H](O)C[C@H]2[C@@](C)(COC(C)=O)C[C@H](O)C[C@]12C 238763477 OIQLMPQXNLUPFH-XFXKYXPGSA-N 494.625 3.637 0 1 JHAF O=S(=O)(Oc1ccc(O)cc1)[C@@H]1C[C@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 299806081 CONQSIXSFONELO-PQNGQFLHSA-N 452.484 3.663 0 1 JHAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299877711 HTFYBEGJQBAACO-HQRMLTQVSA-N 491.331 3.778 0 1 JHAF CC1=C(c2ccc3nc(-c4ccccc4CS(=O)(=O)c4ccccc4)[nH]c3c2)NNC(=O)C1 586921533 JVZFVTZDGKGJRL-UHFFFAOYSA-N 458.543 3.959 0 1 JHAF COCCN1C(=O)CC[C@H](c2nc3nc(Br)c[nH]c-3n2)[C@H]1c1ccccc1Cl 587062491 WGDMWTIIOWSPKD-BLLLJJGKSA-N 464.751 3.814 0 1 JHAF O=C(COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)NC[C@H]1CCCO1 587580151 QYLAVPCXYQRHEQ-WMEMMNBJSA-N 475.497 3.769 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCC(=O)N3CCOCC3)cc2)N1 587766184 MHPZGDMIEMFROW-IQMFZBJNSA-N 477.374 3.624 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1 587767772 KSHNOCSVPWDTBK-QKFKETGDSA-N 477.374 3.574 0 1 JHAF Cc1ccnc2c1CCN[C@@]21C=CN(Cc2ccc3c(c2)OCO3)C(=O)[C@H]1Cc1ccccc1 963064721 CGSNLANATNBOEZ-QDPGVEIFSA-N 453.542 3.875 0 1 JHAF CCCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1 1772636385 IOKDDLUMOKQUEG-WGSAOQKQSA-N 450.674 3.697 0 1 JHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC)n4)[C@@H](Cc4ccccc4)C3)cc2c1 1857533995 KLUASSXIOYKUNK-QFIPXVFZSA-N 484.556 3.676 0 1 JHAF CN(C)CCNC(=O)c1ccc(-c2cnc3c(=Nc4cccc(C(F)(F)F)c4)[nH]ccn23)cc1 1857616859 WVIVLQZZHFWWKT-UHFFFAOYSA-N 468.483 3.872 0 1 JHAF Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(N)=O)c3)[nH]c(=NCc3cccc(Cl)c3)c2c1 1857771518 OWYNJHSTUCAULD-UHFFFAOYSA-N 487.951 3.938 0 1 JHAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356380273 YNORZEATSQFHGO-IRMYBRCSSA-N 457.496 3.853 0 1 JHAF CCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1 13472742 PYIOFTJOOJKVOH-UHFFFAOYSA-N 454.527 3.625 0 1 JHAF O=C(COc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12 13527385 PXLNNXUUFHRPRE-UHFFFAOYSA-N 479.500 3.994 0 1 JHAF CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(F)nc21 13671802 UCDZIPQDLFQWSK-UHFFFAOYSA-N 450.470 3.992 0 1 JHAF O=C1NC=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1 13809168 PCFUZJJFXKXNPC-HSZRJFAPSA-N 472.511 3.728 0 1 JHAF C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1cccc(Cl)c1 35971793 AKGCSSSQGMHLQE-HNNXBMFYSA-N 451.350 3.732 0 1 JHAF O=C(Nc1ccccc1CNC(=O)c1ccc(Cl)s1)c1ccc(N2CCOCC2=O)cc1 66076160 XIFQHIVQDNXIIY-UHFFFAOYSA-N 469.950 3.947 0 1 JHAF COc1ccc2nc(C)cc(-n3cc(CNS(=O)(=O)c4ccccc4C(F)(F)F)nn3)c2c1 71295905 FLEMZWOUGKOUOP-UHFFFAOYSA-N 477.468 3.630 0 1 JHAF COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 82066676 SPVPQIYXPZAEDP-ROUUACIJSA-N 454.575 3.579 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(Nc2ccccc2)n1 82080953 SEUBACVUOSKNLG-JOCHJYFZSA-N 477.634 3.830 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)c2cnccn2)C1 82199483 CVKVBIRDQRRMSX-YWZLYKJASA-N 465.381 3.542 0 1 JHAF Cc1nc(N2CCN(C(=O)C(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84616760 RTXBYXZOKLASPV-UHFFFAOYSA-N 481.984 3.914 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C 95687762 ISBKLIJQFOQEMX-IECBHUPTSA-N 481.593 3.682 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1C(=O)O 95699576 HWGIWWAGVCHGKZ-RRQZXNHTSA-N 493.604 3.699 0 1 JHAF COc1cc(F)cc(N[C@H](C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1 116737379 PKOQQRKDYMICGM-OAHLLOKOSA-N 469.513 3.652 0 1 JHAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)c(OCCOC)c2)c1 169707331 SRXQTTZLORTOQY-IBGZPJMESA-N 480.540 3.731 0 1 JHAF COc1ccc(Nc2ncc3cc(S(=O)(=O)c4ccc(Cl)cc4)c(=O)n(C)c3n2)cc1 198735230 RKTRISFGTUOQPN-UHFFFAOYSA-N 456.911 3.567 0 1 JHAF CC(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)c1 207632340 UIPGFHIAOIECLO-OAQYLSRUSA-N 485.433 3.979 0 1 JHAF O=C(N[C@@H]1CCCN(C(=O)CCCc2cn[nH]n2)CC1)OCc1cc(Cl)cc(Cl)c1 218101064 UWXGMOPBQAYWKS-QGZVFWFLSA-N 454.358 3.742 0 1 JHAF CC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc([C@H](C)O)cc2)nc2c1CCN2 221665923 QKWZBQCJDCLNAY-HNNXBMFYSA-N 468.583 3.672 0 1 JHAF NC(=O)[C@H]1CCN(c2nc(N3[C@H]4CC[C@H]3COC4)nc3scc(-c4ccccc4Cl)c23)C1 223007477 LZLPGRRJHQIVAW-KKUMJFAQSA-N 469.998 3.691 0 1 JHAF CN1CCC[C@@H]1C1CCN(C(=O)c2ccc(C(=O)N3CCC([C@H]4CCCN4C)CC3)cc2)CC1 261161157 QXLVRTXUBXODOO-CLJLJLNGSA-N 466.670 3.579 0 1 JHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 299873012 ADZYDUJXHKLXCN-KLVDVPIYSA-N 456.535 3.716 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c1 587171614 QDAAPDPYAXZQRY-UHFFFAOYSA-N 469.494 3.969 0 1 JHAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(I)cnc(Cl)c3[nH]1)C2 587246270 FKHIPKCAPXDDEV-KRWDZBQOSA-N 454.699 3.567 0 1 JHAF COC(=O)[C@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587767713 JFNYHJUVWUNDKL-HUTJROTASA-N 471.367 3.890 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(C(=O)N3CCCc4cccc1c43)N(C(=O)c1ccccc1N)CC2 963134100 BFTIEMQLYRXBGF-NDEPHWFRSA-N 469.541 3.521 0 1 JHAF C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N1CCN(C)CC1 1857574084 BPAGAPMSJBUTKT-UHFFFAOYSA-N 498.591 3.659 0 1 JHAF Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNS(=O)(=O)CCc1ccccc1 1857624647 QKSJVTLSJOQVME-PMACEKPBSA-N 499.589 3.729 0 1 JHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=NCc3ccccc3)[nH]c1[C@H]2CC(=O)N1CCCCC1 2356307935 FRXLYTOQATYCQM-GRCGSACOSA-N 497.705 3.995 0 1 JHAF CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)C=Cc2ccccc2)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356428550 PIKYWSMFUHQKOS-OIKPOIBNSA-N 489.616 3.920 0 1 JHAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(COC2CCCCC2)C(C(=O)O)=C3C1 2356830527 JJFZJRPLMLOYNJ-ISAVSCMOSA-N 459.631 3.524 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(Cl)c(Cl)c3)cc1)N[C@@]2(C)C(=O)OC 36386439 ZYHBQYIIMICEAI-FZONSQQESA-N 461.345 3.858 0 3 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@H]1c1cccc(F)c1 72139818 FDTYLECVXKROQW-SFHVURJKSA-N 454.317 3.823 0 3 JHAF Cn1c(O)c(C(=O)C[C@H](Nc2ccc(N)cc2)c2ccc3c(c2)OCO3)c(=O)c2ccccc21 3846577 PLJJVGIKPODSLJ-IBGZPJMESA-N 457.486 3.981 0 1 JHAF biogenic CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4207417 GQIHLIAGJDKGSV-VWNXMTODSA-N 469.969 3.959 0 1 JHAF CCN(CC)CCN1C(=O)[C@](O)(c2ccc3ccccc3c2)c2c1cc(C(N)=O)cc2C(F)(F)F 13471165 QCQVGWLAWRECNZ-VWLOTQADSA-N 485.506 3.882 0 1 JHAF CS(=O)(=O)c1ccc(-c2cc3c(cc2C(=O)c2cnccc2Br)OCO3)cc1 13530470 TUDDAIMJZIBAAY-UHFFFAOYSA-N 460.305 3.874 0 1 JHAF Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2C)c(O)c1CC(=O)NCc1ccc(N)nc1C 28570416 DYRUHHUDOIGYEC-UHFFFAOYSA-N 488.997 3.608 0 1 JHAF O=C(O)C(=O)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1 29052052 IUTAPBNVNAMGIL-UHFFFAOYSA-N 493.566 3.864 0 1 JHAF FC(F)(F)c1cccc(N2CCN(C3CCN(c4ccc(-c5ncns5)nn4)CC3)CC2)c1 38153797 NOQXJARNRPTIAL-UHFFFAOYSA-N 475.544 3.805 0 1 JHAF C[C@@H](F)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1 40874091 APNRKEHPFWVCRH-OAHLLOKOSA-N 488.412 3.840 0 1 JHAF COc1ccc(N(C(=O)c2ccccc2)[C@H](C(=O)NC[C@H](C)O)c2ccccc2F)c(OC)c1 40891789 YOEOOUFATDSPPW-XDHUDOTRSA-N 466.509 3.728 0 1 JHAF CC(C)Cc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 49888630 JKPIHCSBJFLPKX-UHFFFAOYSA-N 483.638 3.874 0 1 JHAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)C[C@H](Cc2ccccc2)N3)c1 82227954 KIWCVAJULACRNN-QHCPKHFHSA-N 468.557 3.716 0 1 JHAF O=Cc1ccc([C@@H](C2CCCC2)[C@H]2C[C@@H](CN[C@H]3CC[C@@H](O)C34CCCC4)[C@@]3(O)CN23)cc1 85547755 ZJWZLBREFXSBBT-OEZPIYRSSA-N 452.639 3.839 0 1 JHAF biogenic,in-vitro COC(=O)C1=C2Nc3cc(OC)ccc3[C@@]23CCN2CCC[C@@]([C@H](C)OC(=O)C=C(C)C)(C1)[C@H]23 86052974 YTBDSGGHFWAARB-NPFRWRFASA-N 466.578 3.942 0 1 JHAF NC(=O)c1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cnn(Cc2ccc(Cl)cc2)c1 95581921 CWGOLCJYHRSYOJ-UHFFFAOYSA-N 489.966 3.733 0 1 JHAF COc1ccc(C2=C(N3CCOCC3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(OC)c1 95597449 FNKSMXBLPYYKNQ-UHFFFAOYSA-N 463.317 3.627 0 1 JHAF CCN(CC)C[C@H](O)COc1ccc2c(c1)OCC(c1ccc(OC[C@H](O)CN(CC)CC)cc1)=C2 95604396 GGISWTGFGVEHCN-FTJBHMTQSA-N 498.664 3.783 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@@H](C)N(C)C[C@H]1C 95687809 TWRINNICIVDVHY-QZMQVMSPSA-N 457.546 3.514 0 1 JHAF O=C(Nc1ccc(-c2cn3c(CN4CCNCC4)csc3n2)cc1)c1cnc2ccccc2n1 96921377 JCMZBWXWEJSAQL-UHFFFAOYSA-N 469.574 3.664 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)c2cc(OC)ccc2OC)C1 104529070 XRKIIDSAYSPTCK-DENIHFKCSA-N 458.530 3.559 0 1 JHAF O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@@H]1CCOc2c1cccc2C(F)(F)F 144242652 CCWADQUCDRYBHX-MRXNPFEDSA-N 450.417 3.691 0 1 JHAF CC(=O)N1CCN(C(=O)c2cccc(Nc3nc4cc(-c5nnn[nH]5)ccc4c4sccc34)c2)CC1 167787007 QYCXYUNZRYSPLG-UHFFFAOYSA-N 498.572 3.678 0 1 JHAF O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc(Cl)c2)[C@H]1C(=O)c1ccc2c(c1)OCCO2 169689217 APXWBAKINIZCMY-SFTDATJTSA-N 451.862 3.856 0 1 JHAF C/C(=C\c1csc(C)n1)[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCC=C[C@@H]1O 253798570 XHORAZNTIGWOJV-COBNQBJESA-N 493.666 3.847 0 1 JHAF O=C(Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12)NC1CCCCC1 299831637 DFSSZVWKIQRZFF-UHFFFAOYSA-N 473.537 3.811 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)CN(C)C(=O)c2ccccc2)C1 299875226 CQSBDJAIXMVZPG-MOJIEUQSSA-N 497.680 3.732 0 1 JHAF N=C(O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@@H]32)c2ccc(O)cc21 473164956 HFMLYJRABCSQJC-LWLIDHTLSA-N 485.903 3.791 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2c1 587120112 ROMFXNUZTDOWJV-UHFFFAOYSA-N 455.506 3.736 0 1 JHAF Cc1cc(-c2nc3ncc(I)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123678 GDCIIHQYOYQJGB-UHFFFAOYSA-N 482.225 3.799 0 1 JHAF Cc1cccc(C(=O)[C@]2(c3ccc4ncnn4c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587585296 CYNPYFLWCZNXLE-WNCULLNHSA-N 478.464 3.878 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)C(F)(F)F)/C2=C/N(C)C)N1 587708870 FORKHCXNKWUVSL-GYOMEYDRSA-N 450.274 3.515 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCC(=O)NC[C@H]2CCCO2)N1 587741587 HTSOVYBXRMMXJL-GTAYFMOCSA-N 477.374 3.886 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587806327 HWLZLAPYVILKBU-XUSGNXJCSA-N 450.304 3.507 0 1 JHAF CCOc1nc(N2CCOCC2)sc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587851708 ITDZBYREFCINMY-MEDUHNTESA-N 456.381 3.904 0 1 JHAF COc1cccc(I)c1[C@@H]1N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962635980 LEURYVIIIBPCSY-MEDUHNTESA-N 493.219 3.887 0 1 JHAF COc1ccc(OC2=COc3cc(O)ccc3[C@@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1 962935125 YIJKBZGYZRACQY-MHZLTWQESA-N 458.514 3.805 0 1 JHAF 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CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OCC=Cc4ccccc4)[C@]12C)[C@H]3OC(C)=O 2356337002 PRXSAUGKOVQAPK-VEJKMJERSA-N 486.605 3.923 0 1 JHAF CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356515308 JSEOJMNUDFVEQJ-QDGBHBRCSA-N 494.628 3.980 0 1 JHAF COC(=O)[C@H](CO)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356817829 DNRPEPTUACADRG-NMCTWUCWSA-N 480.686 3.536 0 1 JHAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@H](CC(=O)NCCCN(C)C)C1 61923527 PJSHAGOZRZMRCA-QHCPKHFHSA-N 498.712 3.933 0 3 JHAF CSCC[C@H](c1nnnn1C1CCCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 72104378 RHFOLSAUNCDIDT-OAQYLSRUSA-N 455.632 3.953 0 3 JHAF Cc1cc(=O)oc2cc(NC(=O)N3CCC[C@@H]3C(=O)CNC(=O)OCc3ccccc3)ccc12 9970221 PJPPCJLKBJBHPP-HXUWFJFHSA-N 463.490 3.593 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccccc2OCC)C1 13286697 UAEGQJOAWUVLSD-ZMDBSYECSA-N 465.594 3.783 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)C4CCCC4)C[C@@H]2C(=O)N3)c(OC)c1 25199822 DOEOKKAUIJRLAV-WZONZLPQSA-N 477.561 3.603 0 1 JHAF biogenic CN(CC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1)CC1CC1 26497635 XSWFFHVTFUIWOV-UHFFFAOYSA-N 458.603 3.876 0 1 JHAF O=C1C(=O)N(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2cccc(Br)c21 27096555 JVXMXTHQZBFHMC-UHFFFAOYSA-N 485.769 3.960 0 1 JHAF Cc1ccc2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 36415461 SZXYFQNESVFLEF-UHFFFAOYSA-N 483.041 3.828 0 1 JHAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5nsnc5c4)CC3)nc(N)n2)cc1 40846518 ZGUPSBLCRAXDSK-UHFFFAOYSA-N 460.563 3.683 0 1 JHAF Cc1cc(-c2cccc(CNC3CCN(C)CC3)c2)ccc1S(=O)(=O)NCCc1ccccn1 45228088 KRJVBHJASHGXMT-UHFFFAOYSA-N 478.662 3.762 0 1 JHAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(C(F)(F)F)cc4)c3c2F)CC1 71318544 XAOXSKPQQLFSAR-UHFFFAOYSA-N 481.421 3.797 0 1 JHAF O=C1OCC(c2ccccc2)=C1c1ccc(OC[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 72114630 PCDQJHACLDTJDF-HHHXNRCGSA-N 489.478 3.991 0 1 JHAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCc3c(F)cccc3F)c2cc1OC 82128973 CAQUVDQIIBKGAS-UHFFFAOYSA-N 493.518 3.654 0 1 JHAF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(F)cc2)C1 82139796 KXGRQZXJCBRFLC-AOIWGVFYSA-N 453.562 3.635 0 1 JHAF NCCCC[C@H](N[C@H](CNC(=O)Nc1ccccc1)Cc1ccccc1)C(=O)NCc1ccccc1 95566024 ZODXGQMZTNJRNV-SVBPBHIXSA-N 487.648 3.823 0 1 JHAF CS(=O)(=O)Nc1ccc(NC(=O)c2cc(Cl)ccc2OC2CCNCC2)c(Cl)c1 95585133 AZIWSCWQTFYYCS-UHFFFAOYSA-N 458.367 3.748 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C 95687890 COCYWSMJRJVTEJ-XMERXJNXSA-N 467.610 3.694 0 1 JHAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(Cl)cc1)N1CCOCC1 100705324 KLFGWEACUCVAJS-UHFFFAOYSA-N 454.939 3.835 0 1 JHAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(CCO)CCO1 114821607 PYAFRFDCPSOBJI-OAHLLOKOSA-N 479.364 3.761 0 1 JHAF NC(=O)c1nn(-c2cc(F)c(N)c(F)c2)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2 149446207 NREFLYBCEHCYQO-UHFFFAOYSA-N 494.889 3.898 0 1 JHAF O=C(N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)C1CCS(=O)(=O)CC1 166531313 YXNLOSKLGPLZNL-QHCPKHFHSA-N 494.617 3.506 0 1 JHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCNCC3)no2)cc1C#N 202712575 HTSHHNZVFQDSQP-QFIPXVFZSA-N 472.549 3.665 0 1 JHAF CC[C@H]1[C@@H](O)[C@H](C)CC(C)=CC=C[C@H](OC)[C@@H]([C@@H](C)CO)OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@H]1O 253756654 PTZSPTKHUQNZRB-VRKBGMFRSA-N 494.669 3.945 0 1 JHAF NC(=O)[C@H](N[C@H]1CC[C@H](c2c[nH]c3cccnc32)CC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 261137346 MJSFLVJUGNODPI-ICJPFQOXSA-N 485.632 3.985 0 1 JHAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cc(C)oc3C)C[C@]21C 299820512 GANDCXLXOFUGHX-BYDLNXCSSA-N 460.523 3.617 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 299877800 HXKLIASSYMKXEY-KTIWRFAQSA-N 462.594 3.705 0 1 JHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(I)cc2[nH]1 586965359 ODNFTHRAQMSNLR-UHFFFAOYSA-N 479.351 3.624 0 1 JHAF CCS(=O)(=O)c1ccc2nc(C[C@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2c1 586986032 UVIMPNBJQZNQIP-KRWDZBQOSA-N 450.358 3.539 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555283 KJKMBNOGKIKEJC-CJFMBICVSA-N 484.407 3.983 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584640 ZQWDHCLJMIWVQJ-ZZTRNUCDSA-N 483.517 3.913 0 1 JHAF CC(C)c1nn(C)c(N2CCOCC2)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587760632 ZMIYKFSGMXSZNE-RBZFPXEDSA-N 451.384 3.905 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(N1)C(=O)Nc1c(Br)ccc(F)c12 962917580 FXOBALPNNCRWAV-FDDCHVKYSA-N 499.292 3.881 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cc2cccc3c2n(c1=O)CCC3 963132347 AHINLDKVKSKMIA-PKOBYXMFSA-N 467.547 3.740 0 1 JHAF COc1cccc(C[C@@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)c1OC 1857639134 JXHANUAPFNDAFC-CQSZACIVSA-N 450.329 3.975 0 1 JHAF C[C@@H](n1cc(-c2ccc(Br)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857749992 HVQXQXSRQDPXLR-ZUOKHONESA-N 475.297 3.726 0 1 JHAF CN1CCN(c2nc3c(s2)C=Cc2cc(Cl)ccc2[C@H]3c2cn(C)c(=O)nc2S)CC1 1857753103 JBMUDSSSOZLTKW-SFHVURJKSA-N 472.039 3.595 0 1 JHAF COc1ncccc1CN(Cc1cccnc1OC)C[C@@H]1COCc2nc3cc(C)ccc3n21 2356300437 WNPYVRZTOILYPL-OAQYLSRUSA-N 459.550 3.926 0 1 JHAF C[C@@H]1C2=CC(=O)OC2=C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)c1ccccc1)[C@]1(O)C(C)(C)CCC[C@@]21C 2356566922 ZOMRETXXEMAKTL-WPDPSBRSSA-N 452.547 3.783 0 1 JHAF COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)[C@@H]1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O 2356576000 KGGKDBGWQMLMND-GAMQWWMASA-N 478.589 3.634 0 1 JHAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)OC(C)(C)[C@@H]5C[C@H]54)c3O)NC(=O)[C@@H]2OC)cc1 2356589996 AISVMTZASACEBH-DHPRFMBXSA-N 465.546 3.821 0 1 JHAF CCc1oc(=O)c(Cc2c(O)c3c(c(C(=O)[C@@H](C)CC)c2O)OC(C)(C)[C@H](O)C3)c(O)c1C 2356729189 MEDYWYRUBCUSBS-APPDUMDISA-N 460.523 3.521 0 1 JHAF CC(=O)OC[C@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@@H](OCc4ccccc4)[C@H]12)C(=O)OC3 2356766833 DPXAKARHCFTMDE-OSNGURLVSA-N 456.535 3.748 0 1 JHAF CCN1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(SC)cc2)CC1 20117345 WTXRINIWIIDTEO-DNQXCXABSA-N 483.634 3.500 0 3 JHAF COc1ccc(-n2nnnc2[C@H](c2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 72104813 PUKMXKCRIWGTQZ-VWLOTQADSA-N 481.560 3.740 0 3 JHAF CN1C(=O)[C@@H]([C@@]2(O)C(=O)N(Cc3ccccc3)c3cc(Br)ccc32)c2ccccc21 206045586 VJQZVKPPXYWNML-XUZZJYLKSA-N 463.331 3.944 0 3 JHAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@H]1CCCO1)c1cc(C(=O)NCc3ccccc3)ccc1O2 787825 VBRDXCWQRYDOMR-NOZRDPDXSA-N 477.605 3.590 0 1 JHAF CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1 4128041 QAUGEZOAOABINA-NRUNVSGISA-N 477.605 3.510 0 1 JHAF COC(=O)[C@](NC(=O)OCc1ccccc1)([C@@H](C)[S@@](=O)c1ccc(C)cc1)C(F)(F)F 5923142 NSEIZLQQOYDXGX-VOAAZPLQSA-N 457.470 3.892 0 1 JHAF CCCCN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O 13746533 MTGQTFWECVYJBZ-RUZDIDTESA-N 489.664 3.666 0 1 JHAF CC(=O)O[C@H]1/C=C\[C@@](C)(O)C[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 14953941 WFSYATBEJTUDQA-VATXXVEGSA-N 493.644 3.882 0 1 JHAF endogenous,in-man CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCC(O)CC2)cc1 14974872 UXGROXSBDPYMIT-UHFFFAOYSA-N 471.941 3.780 0 1 JHAF CC1(C)O[C@H]2[C@@H](O1)[C@@H](OC(=O)c1ccccc1)[C@@H]1OC(C)(C)O[C@]1(C)[C@@H]2OC(=O)c1ccccc1 15205379 HCFCPKSQIIJGDM-UAPMCTJWSA-N 482.529 3.882 0 1 JHAF Cc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C 26825853 CGQZKFYVAINFRN-RCZVLFRGSA-N 454.592 3.988 0 1 JHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755615 FSCJXQKDXZLROY-WTOYTKOKSA-N 455.576 3.711 0 1 JHAF CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccco3)c2)o1)C1CCCCC1 58591998 SAQQFYPVHNLAFO-HSZRJFAPSA-N 463.534 3.894 0 1 JHAF COc1cc(-c2csc(N[C@H](CCSC)C(=O)NC[C@@H]3CCCO3)n2)cc(OC)c1OC 82195105 LILARFJVPFDQCH-JKSUJKDBSA-N 481.640 3.665 0 1 JHAF COc1cc(Oc2ncnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1cn(C)nc1C 84632819 XBROJUXHWFXTOG-UHFFFAOYSA-N 463.494 3.671 0 1 JHAF CC[C@@H](COC(C)=O)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 87613047 VUSMMCAQUANAOL-PZJWPPBQSA-N 485.972 3.651 0 1 JHAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2[C@@H]1C[C@H]3O 95583316 IZQGPIIOAMUKOS-BJKOFHAPSA-N 455.489 3.830 0 1 JHAF CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@]4(CCCN4)C3)c2c1Cl 95591849 YIGZZFRZQFYSRR-JOCHJYFZSA-N 467.002 3.995 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95734641 BUQVOPHSTBMFAQ-GLDPYIMESA-N 489.576 3.528 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]1CO2 95888510 JIMJHZIUMLVXBA-WPYKKVEZSA-N 465.550 3.835 0 1 JHAF CO[C@@H](CN(C)Cc1ccc2c(c1)OCO2)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO 95899190 DMFJOGMIMQDBLX-YTZAWJCFSA-N 475.561 3.552 0 1 JHAF COc1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cnc1OC 114347670 ZSTHXAKLQBVNDX-CQSZACIVSA-N 472.505 3.566 0 1 JHAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@H](C(C)(C)c2ccc(Cl)cc2)NCC3)cn1 117346640 MREOGOFNOJMYLF-JOCHJYFZSA-N 459.015 3.717 0 1 JHAF CN1CCN(CC(=O)N[C@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 169370539 SXHNMZJTEGNNGW-FRPUBETFSA-N 486.704 3.935 0 1 JHAF CC[C@H](C)[C@H](C(=O)NCc1ccccc1)n1c(O)c(CCCCCN)n(Cc2ccccc2)c1=O 169715829 QODZUQZGCVTWDV-SQJMNOBHSA-N 478.637 3.979 0 1 JHAF O=C1N[C@@H]2N[C@H](SCc3ccc(Br)cc3)NC[C@@H]2C(=O)N1c1ccc(Cl)cc1 212404035 DTZNQBDMTBJXSN-XYJFISCASA-N 481.803 3.511 0 1 JHAF O=c1sc2ccccc2n1CCCCN1CCN(CCCn2c(=O)sc3ccccc32)CC1 473081769 DDCNFJURSDHRMF-UHFFFAOYSA-N 482.675 3.928 0 1 JHAF CCN(CC)CCOc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1 473136335 QAFVOLGUAVPPLC-QHCPKHFHSA-N 492.649 3.687 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@H]4CCc5occc5C4=O)[nH]c3c2)cc1 586906363 BXCVQEQMKXJHJF-CQSZACIVSA-N 451.504 3.953 0 1 JHAF Cc1cc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2c(C)n1 586942368 DMDHBTRDMGIBND-UHFFFAOYSA-N 488.205 3.621 0 1 JHAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(Br)ccnc2[nH]1 586946134 RXWZPIGMEHOVDL-UHFFFAOYSA-N 455.384 3.989 0 1 JHAF CCCCCOc1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1Br 587203494 KBDDRLNBYZQSCD-INIZCTEOSA-N 453.381 3.973 0 1 JHAF O=C(O)CCC(=O)NC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334986 IVINFNHVFQEHCT-RSXGOPAZSA-N 463.461 3.767 0 1 JHAF NC(=O)Cc1cccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1N 587581041 UUKVGAFKZGYKPF-UFHPHHKVSA-N 466.493 3.908 0 1 JHAF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C)OC 587789763 GAEBMUKGPNUVHM-KPWVOAKYSA-N 482.394 3.680 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587842898 HCWZJFINSGKRBB-DKRRZFASSA-N 476.799 3.730 0 1 JHAF COc1cc2c(cc1OC)[C@@](C)(CN1C(=O)CCC1=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678066 OULBEAYVFONXFH-XMMPIXPASA-N 490.478 3.785 0 1 JHAF Cc1ccccc1[C@@]1(c2ccc(CN3CCN(C)CC3)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962921755 DNZUHPVZNAPFMY-WJOKGBTCSA-N 482.672 3.882 0 1 JHAF COC(=O)[C@]1(CC(=O)C2CC2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008339 BOQHMXZHYPYFOO-IBVKSMDESA-N 494.931 3.711 0 1 JHAF COc1ccc(C)cc1-c1[nH]c2ccccc2c1[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963224088 RFCITUZCWGWCBT-ISJBWFOZSA-N 481.556 3.722 0 1 JHAF COC(=O)C1=C(CN2CCCC(F)(F)C2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 1857545949 NYDWISVPFOKOBB-OAQYLSRUSA-N 464.513 3.706 0 1 JHAF N=C1N[C@](CF)(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)[C@@H]2C[C@]2(C(F)F)S1 1857560928 DHESWQSXKSVRPU-RZAIGCCYSA-N 459.856 3.981 0 1 JHAF COc1ncc(NC(=O)c2ccc(C)nc2OC)c(N2CCC(Oc3ccc(F)cc3F)CC2)n1 1857591319 SMBGFNAQVSAXHV-UHFFFAOYSA-N 485.491 3.776 0 1 JHAF O=C(O)CCCC=CC[C@H]1[C@H](C=CC2(COc3cccc(Cl)c3)OCCO2)[C@H](O)C[C@H]1O 2356543437 RWTBSBMVEFAIJX-FNAHDJPLSA-N 466.958 3.577 0 1 JHAF Cc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CCc2ccc(Cl)cc2Cl)cc1 61903717 UVRRAXWUVNLTDQ-NRFANRHFSA-N 469.390 3.731 0 3 JHAF COC(=O)[C@@]12CCCCN1[C@H](c1ccc(SC3CCCCC3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12 102500587 YMWIKLLMUXSHKT-YCFYUYSTSA-N 456.608 3.795 0 3 JHAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@H]1CCCO1)c1cc(C(=O)NC3CCCCC3)ccc1O2 787778 SOCMKGYZPFKQOQ-ISKFKSNPSA-N 469.626 3.722 0 1 JHAF COc1cc([C@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)Nc2nccs2)cc(OC)c1O 3846587 JUEGODQEIBBOTA-HNNXBMFYSA-N 481.530 3.850 0 1 JHAF biogenic CC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 4127937 PDEJWNCWQTZRDJ-NWZAJKQWSA-N 497.661 3.745 0 1 JHAF CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCCCCC3)n2C)CC1 13743826 GDEVLSFEESNUML-UHFFFAOYSA-N 480.653 3.762 0 1 JHAF Cc1nc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2 13800217 ZNRRBJWDMTUOSW-KZNIJNHCSA-N 467.569 3.857 0 1 JHAF O=C(O)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(C(=O)O)cc4)cc3)cc2)cc1 13837789 TWCUUPHVTCRWRF-UHFFFAOYSA-P 454.526 3.540 0 1 JHAF COc1cc(C(=O)O[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H](C)C(C)=O)cc(OC)c1OC 15119360 IGPMFSHAEMUEMC-ZSEKCTLFSA-N 462.495 3.861 0 1 JHAF biogenic CC[C@H](O)c1cnc(-c2[nH]c3ccc(Br)cc3c2S(=O)(=O)N2CCCC2)[nH]1 29039014 MLPJJJZFUUSHAR-HNNXBMFYSA-N 453.362 3.548 0 1 JHAF O=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc[n+]([O-])c1 66114053 CKPAAHHDVWNALZ-VWLOTQADSA-N 450.922 3.620 0 1 JHAF CC[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207663 PLCYDDFQZLDGOJ-OAQYLSRUSA-N 470.529 3.726 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 82211753 ATGOKLXTMKJCCH-RIZPLVDPSA-N 472.626 3.895 0 1 JHAF CCC(=O)N1CCC2(CC1)CN(C(=O)Cc1ccccc1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95665777 BPKYTOXEFAPOSD-XMMPIXPASA-N 489.616 3.575 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccc2F)C[C@@H]1C 95692514 BEBQDKOSRNKXPA-YYULODDRSA-N 471.573 3.790 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)NC[C@H]1C 95693886 HNVRJEXAKGMODG-XFQAVAEZSA-N 482.606 3.642 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc2ncc(C3=CCCC3)cc2C1=O 95699764 SBQZUFPLSSRFQX-NXMSCROESA-N 481.568 3.780 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1cccc(OC)c1)O2 95700745 KMFVFBOKNSWDNF-IHMWJHRQSA-N 482.581 3.507 0 1 JHAF CN1[C@@H]2CC[C@@H]1CN(C(=O)N1Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc31)C2 100824501 NKZQORLHBLJGDU-HZPDHXFCSA-N 457.962 3.699 0 1 JHAF CCn1c(=O)/c(=C/C=C2\Sc3ccc(F)cc3N2C)s/c1=C\c1sc2ccccc2[n+]1C 145303542 VHLKKJIQIYUHPA-ACXSEBCSSA-N 482.651 3.801 0 1 JHAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@]1(C)[C@H](C)CC[C@@]2(C)[C@@H]1CCC[C@@]2(O)CO)OC(C)=O 169365105 FHDVTIGQPINNPO-DLDGISSISA-N 482.614 3.676 0 1 JHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCC3(O)CCCCC3)cc2F)cn1 212145643 MNNCCSWWPAOCLH-UHFFFAOYSA-N 456.543 3.505 0 1 JHAF CC1(C)OC[C@H]([C@H]2O[P@@](=O)(c3ccccc3)[C@H](NCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)O1 221138588 SFTOZIBEPGKZDW-RSERMMFASA-N 473.506 3.776 0 1 JHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(I)c4[nH]3)c2)o1 586923253 HMNNKWRHJKCABM-UHFFFAOYSA-N 494.314 3.754 0 1 JHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)C[C@@H](C)O1 586969157 HAVIYUHBYDMGQQ-OKILXGFUSA-N 485.591 3.659 0 1 JHAF C[C@]1(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587370141 UNGFNBRQWCSSET-ILBGXUMGSA-N 499.516 3.559 0 1 JHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Cl)c1OCC(N)=O 587541494 FFWUIINCPWEJEN-SIKLNZKXSA-N 455.850 3.621 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587758707 DJNTZLKBZKLOPQ-GJYADEQXSA-N 475.358 3.539 0 1 JHAF CCCC[C@]1([C@@H](C)CC)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O 961952329 OSEVXZYBSHDMIM-QVICYHPESA-N 493.648 3.810 0 1 JHAF C[C@@]1(CC(=O)C(F)(F)Br)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925753 QIUZISOAKFTVRG-LPHOPBHVSA-N 470.266 3.946 0 1 JHAF CSc1ccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)cn1 1772592656 QHZORJNFWVSPCR-QFIPXVFZSA-N 453.608 3.808 0 1 JHAF O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2occc2c1 1857541408 XJGGZLIZQGVOJW-PABBMQRISA-N 486.568 3.501 0 1 JHAF COCCOCCOc1ccccc1-c1n[nH]c(=Nc2ccc(CC(N)=O)cc2F)c2ccsc12 1857611208 VFWQGMJXTDLSNC-UHFFFAOYSA-N 496.564 3.733 0 1 JHAF COc1ccc(Nc2nccc(-c3sc(SCCN4CCNCC4)nc3C)n2)c(OC)c1 1857634818 LZCRCNHZJPDXNY-UHFFFAOYSA-N 472.640 3.667 0 1 JHAF CCCCN=c1nc2c(c[nH]1)c(-c1ccc(N3CCN(C)CC3)cc1)cn2[C@H]1CC[C@H](O)CC1 1857649313 QDCNDOVOAIZYTL-YHBQERECSA-N 462.642 3.960 0 1 JHAF O=C(c1ccc(Nc2cc3nc(-c4ccc(C(F)(F)F)nc4)[nH]c3cn2)nc1)N1CCOCC1 1857757695 RKOVGGZFBOBNHL-UHFFFAOYSA-N 469.427 3.650 0 1 JHAF Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1cccs1 1857768797 GDZHRXYFRYYKHQ-BDHVOXNPSA-N 498.697 3.665 0 1 JHAF COC1=CCCCC=CC(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@H](C)[C@H]1O 2356716691 VAIINXRCSKBTKZ-HYZBXCIXSA-N 489.609 3.540 0 1 JHAF CC(C)(C)[C@H]1COC(=O)CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 33705472 JAIARCOESVVLHM-XZENCKKOSA-N 472.626 3.608 0 3 JHAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2 169341544 COVWSFXXQUCHJX-WINIVTDRSA-N 496.560 3.579 0 3 JHAF CC1(C)C[C@H](NCc2ccccc2)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 760239 RLTJURMYWUDILA-QHCPKHFHSA-N 457.578 3.831 0 1 JHAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC 768406 XCAFHWLVQQNMSC-GMAHTHKFSA-N 491.613 3.928 0 1 JHAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4207057 JKXNNTWSRQYMAJ-AZUAARDMSA-N 462.930 3.610 0 1 JHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 8681806 ADZYDUJXHKLXCN-NJESWHRXSA-N 456.535 3.716 0 1 JHAF COc1cc([C@@H](CCN2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC 13814824 AJMMUFDMYIPHLE-GOSISDBHSA-N 499.560 3.690 0 1 JHAF COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1 29130029 FRZXDSUPCFEKPH-GOSISDBHSA-N 476.904 3.593 0 1 JHAF CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)ccc12 35212634 QZEZKXQCQCKLAK-LJQANCHMSA-N 455.532 3.545 0 1 JHAF biogenic CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3F)CC1)C(=O)C2 40919221 DWYGANJWDCYGMX-JLTOFOAXSA-N 462.509 3.692 0 1 JHAF COc1ccc2ncc(F)c(CCN3CCC(CNC(=O)C(=O)c4c[nH]c5ccccc45)CC3)c2n1 45230529 VXCJTJSUZOTXHE-UHFFFAOYSA-N 489.551 3.512 0 1 JHAF O=C(COc1cccc(F)c1C(=O)N1CC[C@H](c2ccccc2)C1)N[C@H](CO)Cc1ccccc1 49071663 FVWWZRAFACOECR-GOTSBHOMSA-N 476.548 3.554 0 1 JHAF OCc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccc(Cl)cc3)cc2)ccc1O 73224089 DICCGZBBBGIPQV-DQEYMECFSA-N 456.970 3.549 0 1 JHAF COc1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NC3CCCCC3)c2cc1OC 82119753 MWYRTUGGGIVKBI-UHFFFAOYSA-N 485.610 3.694 0 1 JHAF COc1cc2nc(NCCCCO)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130436 XVYAFSVDXLPHNO-UHFFFAOYSA-N 456.543 3.503 0 1 JHAF CCc1cnc(-c2cnc(N3CCC(O)CC3)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82167184 LDVNFKJVWRZVEP-UHFFFAOYSA-N 456.568 3.816 0 1 JHAF Cc1ccc(NC(=S)N2CCN(C[C@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)cc1 84690209 BQPNIKUFINMHHB-DEOSSOPVSA-N 489.641 3.980 0 1 JHAF COc1cc(C[C@H](O)[C@H](CC(=O)CC2(c3ccc(O)c(OC)c3)CCCC2)OC(C)=O)ccc1O 85595852 CPUDGEIUSKJETE-OZXSUGGESA-N 486.561 3.811 0 1 JHAF biogenic,in-vitro COc1ccc([C@@H]2C/C=C\C[C@@H](c3ccc4c(c3)OCO4)NC(=O)CCC(=O)N2)c(OC)c1 95665180 LNESPTDGIRZYNZ-FZZLMOMWSA-N 452.507 3.578 0 1 JHAF O=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95677373 QIJBHKKZJCMHEO-VJBWXMMDSA-N 469.973 3.643 0 1 JHAF CNC[C@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95838348 KOOMWTSRVMNQAA-LZJCXSABSA-N 490.604 3.852 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95866071 CXCJKRBRBPYFEU-SONWIMMPSA-N 481.474 3.974 0 1 JHAF CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1 96285745 BPDDZCPQEDDEQM-UHFFFAOYSA-N 465.575 3.919 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C 104561183 WPPZDSLQRQYILT-URVUXULASA-N 477.671 3.507 0 1 JHAF O=C(C1=C(n2c(=O)c(=O)[nH]c3ccccc32)CCN(C2CCCCCCC2)C1)N1CCCCC1 115716276 PUUMOZVITLFRIQ-UHFFFAOYSA-N 464.610 3.732 0 1 JHAF NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1cnc1ccc(NC(=O)c3cccnc3Cl)cc12 140828866 ZGCZZGDKYIAWIK-UHFFFAOYSA-N 486.875 3.702 0 1 JHAF CC[C@@H](C)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](C)CC)s2)s1 169697829 BGSSARUBGCFGFY-VXGBXAGGSA-N 456.663 3.877 0 1 JHAF O=S(=O)(NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCOCC1)CC2)C1CCC1 199682812 OALYMIOJDKUBHX-UIOOFZCWSA-N 454.636 3.632 0 1 JHAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCCS(=O)(=O)N1CCC1 206187358 LMQYYNKCCVTNKO-UHFFFAOYSA-N 484.496 3.512 0 1 JHAF COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C(F)(F)F)C(F)(F)F)ncn1-2 210464306 PZPBTWKJGGGPKC-LBPRGKRZSA-N 463.334 3.822 0 1 JHAF CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(N(C)C)cc2o1)Cc1ccccc1N(C)C 299858855 URZKZHTZBDKVTH-UHFFFAOYSA-N 480.609 3.663 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C 299877159 GUKLIVPIDQUPNF-WMTXJRDZSA-N 499.677 3.559 0 1 JHAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586930148 MXUPUDWYNWNLQR-UHFFFAOYSA-N 480.262 3.759 0 1 JHAF CCn1ncc([C@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587343029 RBBBPYGSNLVIOE-AHWVRZQESA-N 465.525 3.643 0 1 JHAF COC(=O)C[C@]1(CNC(=O)OCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572437 PLXJLZCGBUYYPY-ATIYNZHBSA-N 477.469 3.582 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578480 QSHDLSZGDRCMGK-YIXXDRMTSA-N 471.465 3.873 0 1 JHAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCCN1CCOCC1 587585010 BYXFRKGNKMJLFE-HOFKKMOUSA-N 477.513 3.815 0 1 JHAF O=C(NCc1ccc(F)cc1)c1c(O)c2cc(-c3ccco3)ccc2n(CCCCO)c1=O 653747657 ARLQGGVYTDFMOP-UHFFFAOYSA-N 450.466 3.809 0 1 JHAF CC(=O)c1ccc2c(c1)[C@](C(N)=S)(c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631724 QSBGFPAGTNBDBK-CYFREDJKSA-N 454.548 3.665 0 1 JHAF C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)CC1 1857578859 ACPTZVNKQXQCNO-IBGZPJMESA-N 478.597 3.593 0 1 JHAF Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3F)ccc21 1857752433 UEKXFCBQNSSAHO-QGZVFWFLSA-N 485.563 3.759 0 1 JHAF CC1=C[C@H](C)[C@H](O[C@@H]2CC[C@H](O)[C@H](C)O2)c2cc(O)cc(c2O)NC(=O)[C@H](C)C(=O)[C@H](C)C1 2356696226 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COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1 26575595 BDMUHVMXOXBHES-SANMLTNESA-N 495.645 3.598 0 1 JHAF CC(C)CNC(=O)[C@@H]1S[C@H](c2ccc(F)c(Br)c2)N(CCc2ccccn2)C1=O 28819481 GICHLNQZBLBXIN-GHTZIAJQSA-N 480.403 3.941 0 1 JHAF O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)c1ccccc1 36435477 HCIIIHBTLQASRG-DEOSSOPVSA-N 469.029 3.663 0 1 JHAF in-vitro O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(I)c1 43078862 XZXRXUCWJOQZBL-UHFFFAOYSA-N 467.273 3.808 0 1 JHAF C/C=C(\C)C(=O)O[C@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@H](O)[C@@H]1O 44387397 ZJDFOCVQLXHEEJ-CHSBRROWSA-N 450.616 3.835 0 1 JHAF O=C(O)c1ccc(C(=O)Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc1 72179566 QJUPYZADSAGJMD-UHFFFAOYSA-N 462.487 3.828 0 1 JHAF COc1cccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc4c(c3)OCCO4)cc2)c1 73196752 LVXLLXQPHKRYJG-UHFFFAOYSA-N 468.531 3.839 0 1 JHAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82125554 RVHLYFSQEMJWKZ-UHFFFAOYSA-N 466.538 3.587 0 1 JHAF COCCCNC(=O)c1cnc(NCc2ccccc2)nc1-c1cc(OC)c(OC)c(OC)c1 82143529 HSMREWXOKHHFLK-UHFFFAOYSA-N 466.538 3.548 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccccc2OCC)C1 82207408 UAEGQJOAWUVLSD-IRZONMJZSA-N 465.594 3.783 0 1 JHAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3ccco3)C2)c1 82220858 ZGXMLEZKRBLUFU-QPTUXGOLSA-N 460.530 3.892 0 1 JHAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCCCC2)O1)NCc1ccc(Cl)cc1 95885199 MCKFIEVSSLZOEI-UARRHKHWSA-N 465.034 3.536 0 1 JHAF COC(=O)N1CCc2c(nc(C)n2[C@@H]2C[C@@H]3CC[C@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1 101391219 RQXFDQXROYNMQI-KEZOAJOQSA-N 497.615 3.891 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c1 104199965 ANWDLMNFSOROLB-NOZRDPDXSA-N 485.028 3.584 0 1 JHAF O=C(c1nn(C2CCCCC2)c2c1CS(=O)(=O)c1cc(Br)ccc1-2)N1CCOCC1 112941318 JBEDJEOXQRSVHA-UHFFFAOYSA-N 494.411 3.578 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C\c5ccc(Cl)cc5)[C@@H](C2)N(C)CC[C@@]314 169692599 LCRBGGVXFPUISF-TZZHZUSISA-N 478.976 3.539 0 1 JHAF CN(C)CCN(C)C(=O)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1 220111871 BJQUUVUECIKAOJ-UHFFFAOYSA-N 471.483 3.741 0 1 JHAF O=C(c1cccc(F)c1-c1cccnn1)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 221059029 AWMNSWGMTOKITQ-VUCTXSBTSA-N 458.419 3.949 0 1 JHAF O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c(F)c2)CC1 299828638 RCDKWJMFHDDGCS-UHFFFAOYSA-N 465.416 3.679 0 1 JHAF COc1ccc(-c2c[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)c(N)c4)cc23)cc1OC 299830653 XOTKVBFYCMTEEK-UHFFFAOYSA-N 458.518 3.969 0 1 JHAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(OC)ncc3[nH]2)cc1 586949229 PSEHBORZEMXGNZ-UHFFFAOYSA-N 484.534 3.850 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)cc(C(=O)O)c4[nH]3)CC2)cc1 586955598 SJYYVOTVRHLHRZ-UHFFFAOYSA-N 478.368 3.900 0 1 JHAF COCCN1C(=O)CC[C@H](c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)[C@H]1c1ccccc1Cl 587063063 MLASLEMAADNBAZ-KSFYIVLOSA-N 491.013 3.560 0 1 JHAF Nc1cc2nc(-c3ccc(I)c(I)c3)[nH]c2cc1N 587179174 RGDSSQLVIBDOEO-UHFFFAOYSA-N 476.059 3.604 0 1 JHAF C[C@H](N1CCN(CCO)CC1)[C@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587378653 WBOXHJJLPUXRLX-YJIIWGRFSA-N 496.604 3.846 0 1 JHAF COc1cc2ccccc2cc1[C@@]1([C@@H]2CCCN(C=O)C2=O)CC(=O)c2cc(C)cc(N)c2O1 587392450 AFBCVMKYLYKBDI-HRFSGMKKSA-N 458.514 3.995 0 1 JHAF Cc1nc(N2CCOCC2)sc1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658981 XDULJVMZDVNGBL-UHFFFAOYSA-N 468.485 3.632 0 1 JHAF COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587767201 JEBDBDAIKPWWNS-QUGJLEDBSA-N 457.340 3.500 0 1 JHAF O[C@@](CN1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F 653749335 GBMQIZOUPNBAKE-DEOSSOPVSA-N 484.482 3.513 0 1 JHAF CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(F)c(C(=O)NCc3ccccc3)c2)NC(=O)N1 653825235 JNVSJVSIHCPPTE-DEOSSOPVSA-N 498.518 3.899 0 1 JHAF COc1ccc2c(c1)OC(c1ccccc1OC)=C[C@@]21N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963505963 DDEDALBOCNPNLV-KDYSTLNUSA-N 459.498 3.994 0 1 JHAF CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)O[C@@H]3CCNCC3(F)F)c2cn1 1772581906 CEDOAZZFPILAKJ-OAQYLSRUSA-N 498.534 3.970 0 1 JHAF CC(=O)N1CCN(C(=O)c2cccc(-c3ccco3)c2)C[C@@H]1C(=O)Nc1ccc(Cl)cc1 1772628817 STENKRQBZANUGG-OAQYLSRUSA-N 451.910 3.912 0 1 JHAF CCCOc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1 1772643171 FAOZAPMIPNMBQT-UHFFFAOYSA-N 467.469 3.565 0 1 JHAF COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCCC4)n3)cc2)c1 1857613080 OSLWWIQESNYYKS-UHFFFAOYSA-N 455.540 3.638 0 1 JHAF CC(C)NC(=O)C[C@@H]1c2[nH]c(=NCc3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356313463 AEWYHRBBGWHBNM-BPSUIPMCSA-N 471.667 3.507 0 1 JHAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356448300 YDHNCONKYVFBDS-VMVDDMIVSA-N 455.624 3.753 0 1 JHAF CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1 13657456 KUVSQOBYZQQDQR-SFHVURJKSA-N 468.941 3.998 0 3 JHAF CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C 61946983 FCWDYNIYPWBQSX-JTTANEKDSA-N 466.626 3.577 0 3 JHAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4050120 MBANRAHNUGARIU-MXKPZRPRSA-N 473.367 3.969 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 4229579 BZQFLTUZZVOZIY-UPVQGACJSA-N 497.636 3.711 0 1 JHAF CC1(C)O[C@H]2[C@H](O1)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)OC(C)(C)O[C@H]1[C@@H]2OC(=O)c1ccccc1 15205383 HCFCPKSQIIJGDM-MGZOYRQKSA-N 482.529 3.882 0 1 JHAF O=C1CSc2ccc(C(=O)N[C@H]3CCc4nn(-c5cccc6cccnc56)cc4C3)cc2N1 28817395 HZONBCGKGBGSJO-SFHVURJKSA-N 455.543 3.752 0 1 JHAF O=C(O)COc1ccc(C(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1 29131649 DWACOCWRGJMZMP-QHCPKHFHSA-N 453.922 3.900 0 1 JHAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)cc1 29466607 TWGLLKGTXZXQHA-OAQYLSRUSA-N 493.999 3.829 0 1 JHAF Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2n1 40875336 FYFVPPVZOGKARN-UHFFFAOYSA-N 450.518 3.512 0 1 JHAF C[C@H](CCCCCNS(N)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49807689 LOCGBKCIQGOTKO-YLPIWGMZSA-N 468.704 3.951 0 1 JHAF C[C@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1cc2ccccc2[nH]1 72138248 PBLTYRBFXNGWNE-OAHLLOKOSA-N 451.958 3.920 0 1 JHAF O=C(Nc1ccc(Nc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2cccc(F)c2)c1=O 95603970 XRAMEFCYDZRSIU-UHFFFAOYSA-N 459.416 3.778 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C 95679744 VLGPUIFRSMSCRA-WYEJZRMESA-N 493.604 3.682 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95730197 OMYMLLFRSOYQNA-LLDIVWLWSA-N 476.614 3.759 0 1 JHAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@H](CO)N3)c1 95878016 PXVMOEJOTZHGPM-ZSQFBXSQSA-N 480.586 3.909 0 1 JHAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4C)cc3C(=O)N2C)O1 95892011 DVZUZGMOKBYCQG-AGHHOFFYSA-N 467.522 3.583 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cccc3ccccc23)CC1 104187618 QRLOBNJCSLDYLK-XNMGPUDCSA-N 456.590 3.685 0 1 JHAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2-c2ccc(C#N)cc2)n1 143105851 MXJWMILXEBIYLX-UHFFFAOYSA-N 461.533 3.703 0 1 JHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cccc(C(F)(F)F)c2)cn1 218165240 VTTHQMCVZHLBRX-OGHNNQOOSA-N 474.443 3.832 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299879408 KQZJSQGPOOYDIP-RBDMOPTHSA-N 473.932 3.755 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)N(C(=O)CN(C)C(=O)c2ccccc2)C1 299882192 PHVBTVJQLVCLOM-XTGAJNFRSA-N 497.680 3.972 0 1 JHAF CCc1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586953232 QBJJIOPGBGNQOM-FQEVSTJZSA-N 458.584 3.978 0 1 JHAF CC(C)n1c(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)cc(Br)c1Br 587005276 QTUKSWVNAVXLBV-UHFFFAOYSA-N 462.167 3.785 0 1 JHAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(I)cnc3[nH]2)cc1 587043460 QVEYPXJXZDDMKL-HNNXBMFYSA-N 480.331 3.849 0 1 JHAF Cn1nccc1C[C@H](CNC(=O)OC(C)(C)C)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580435 HZGYUFPWLFQHMD-WONHAXNMSA-N 479.533 3.840 0 1 JHAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OCC(N)=O 587691121 CBRURDVWJNZKSC-DYBLOJMWSA-N 457.727 3.738 0 1 JHAF COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587760155 IWKHEYMWRNWPAZ-MGZSFGTLSA-N 457.340 3.500 0 1 JHAF COC(=O)[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587760443 JWYBZCATBQGEBU-STYXZAMGSA-N 457.340 3.500 0 1 JHAF COc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCCN1CCOCC1 587771242 FSZIQGUGQHNHIH-IVZQSRNASA-N 479.390 3.931 0 1 JHAF COc1ccc(C2(c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)CC3(CCC3)C2)cc1 587935003 KMMUTFBOIPWDPQ-UHFFFAOYSA-N 474.605 3.572 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(Cc5ccc(CC(=O)O)cc5)[nH]c4c3)cc2)CC1 587959517 OJHCHEFKKKZZJQ-UHFFFAOYSA-N 497.599 3.781 0 1 JHAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](c2ccc(CN3CCOCC3)cc2)(C2CC2)N1 962640681 WVJSLCSVAAGWQP-ISKFKSNPSA-N 476.495 3.670 0 1 JHAF COc1ccc2c(c1OC)[C@]1(C=C(C)Nn3cnnc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676718 IXTOGMSZDVSXPV-QHCPKHFHSA-N 485.466 3.717 0 1 JHAF O=c1c([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c(N2CCSCC2)nc2ccccn12 962697843 BICJHPFSEUBBQU-UZUQRXQVSA-N 482.650 3.840 0 1 JHAF CC(C)(C)OC(=O)N1CC(=O)C[C@@]2(C1)NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962949809 CQKLXRUKGVENFB-QFIPXVFZSA-N 454.489 3.762 0 1 JHAF Cc1cc(C)cc([C@]2(c3cccc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963202171 IADOHUCYZBJPBT-AOJNWGRGSA-N 460.965 3.730 0 1 JHAF CCOC(=O)CCC[C@@]1(c2ccc(OC)cc2OC)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963216934 ASNCCOFGHFPZMK-HOFKKMOUSA-N 478.545 3.828 0 1 JHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1cnc2[nH]cc(I)c2c1 963605798 HHPAPDMBCBLZDC-PRWKNARSSA-N 463.319 3.982 0 1 JHAF NCCCCNCCCN1C(=O)c2cccc3c(-c4cc(=O)c5ccccc5o4)ccc(c23)C1=O 1772570871 NAPRFJKYOORELI-UHFFFAOYSA-N 469.541 3.928 0 1 JHAF Cc1nc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)c(C(F)(F)F)o1 1772628499 ASVFESAYRASUCE-VNNFXVPXSA-N 461.491 3.602 0 1 JHAF CN(C)CCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2NCC2(C)N=N2)c(F)c1 1857638408 NGWPWNROVGADNH-UHFFFAOYSA-N 450.881 3.647 0 1 JHAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 1857763151 ZLLKDSZRFVITDW-HSZRJFAPSA-N 485.496 3.965 0 1 JHAF CO[C@@]12C[C@@H](C)CN[C@@H]1[C@@H](C)[C@@H]1[C@@H](C[C@H]3[C@H]4[C@H](CC[C@]13C)[C@@]1(C)CC[C@H](N)C[C@@H]1C[C@H]4O)O2 2356425895 MINWXMCVTBYDGJ-YVAVOZDVSA-N 460.703 3.929 0 1 JHAF COc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3OC)[C@@H](C)C(=O)[C@H]2C)c(OC)c1OC 4101612 MAUQUWBBLQANLW-YKLJGAPNSA-N 459.539 3.965 0 3 JHAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 790385 KSEGTEUIRFTJMT-CYXNTTPDSA-N 494.632 3.654 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 790763 IRWYMEGDDIUAPE-XTTMRSGASA-N 488.625 3.861 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4043636 SLMZRXCWDBWCMC-FVEXOFTDSA-N 451.567 3.663 0 1 JHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(Cl)c(F)c3)=NO2)cc1 13489911 OFHJOYLXXHMJOL-HXUWFJFHSA-N 473.913 3.925 0 1 JHAF C[C@H](C(=O)NCc1c(F)cccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15954554 FHZRIROWYFCPID-YEBMWUKDSA-N 468.916 3.701 0 1 JHAF biogenic O=C(O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)N[C@H](COCc1ccccc1)C(=O)O 26568881 NUTAGQDBBZLJPH-TWJOJJKGSA-N 489.568 3.965 0 1 JHAF COc1c(N2CC[C@H]([C@@H](C)NC3CC3)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 34894696 QBYYEQRDIVDUDE-NEPJUHHUSA-N 458.559 3.766 0 1 JHAF O=S(=O)(c1ccc(Cl)cc1)N1CCC(N[C@H](c2cnccn2)c2ccc(F)cc2F)CC1 72186327 KKZMNPPREYWZOR-QFIPXVFZSA-N 478.952 3.941 0 1 JHAF COc1c(C(=O)NCCN2CCCC2)sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 84731884 QJZWMYPQWAPKKV-UHFFFAOYSA-N 489.597 3.933 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95699320 FTRFRFNKJBJFOV-RHGYRFJNSA-N 498.599 3.692 0 1 JHAF O=C(NCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2CC1CC1 95796507 KDGSTLFKENTOSF-QAPFACRDSA-N 495.623 3.709 0 1 JHAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(OC)cc2)[C@H](CO)N3)cc1 95878536 WTOFKSXFNIVFBH-HRNNMHKYSA-N 480.586 3.909 0 1 JHAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)NCC1CCCCC1 95887340 UWGYAIIPASVTSB-QPXUXIHVSA-N 465.034 3.536 0 1 JHAF C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95900345 JUGVVXKOEIJUBH-HRXLLMHBSA-N 464.562 3.687 0 1 JHAF COCCCOc1nc(C(C)(C)C)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146173427 QBBBFYTXHHQUFB-INIZCTEOSA-N 495.617 3.725 0 1 JHAF Cc1nn(C)c(C)c1N[S@](=O)c1ccc(N2CCc3ccc(Br)cc3C2)nc1 199941655 UFLQUFCULUQCIP-MUUNZHRXSA-N 460.401 3.892 0 1 JHAF C[C@H](C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCNCC3)c2)ncc1C(F)(F)F 211035231 ZYAMSUYXTXWKGM-HNNXBMFYSA-N 487.530 3.734 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CCC[C@@H]2Oc2ccc(F)cc2C(F)(F)F)C3=O)cn1 221535024 SJJASXXPRNGEGN-UTKZUKDTSA-N 490.457 3.956 0 1 JHAF CC(C)(O)C1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1 224446900 VSUHQPVJGGKDMR-UHFFFAOYSA-N 473.455 3.897 0 1 JHAF Cc1cc(OCC(F)(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226096857 PBFRSDWEHHNNAS-QDUSTFBWSA-N 488.388 3.916 0 1 JHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)cc2)no1 226102768 NCBFXUOWZFTIAL-OPQQBVKSSA-N 465.297 3.713 0 1 JHAF CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]43)[C@H]67)C2)O[C@H](C)[C@H]1O 255209103 FGCNBHJIMQXNDU-GOVYHPCYSA-N 488.621 3.845 0 1 JHAF COc1cc(C(F)(F)F)ccc1OC[C@H](O)CN1CCC(N2Cc3ccccc3C2=O)CC1 473160486 YALYZRWQAGAROS-LJQANCHMSA-N 464.484 3.574 0 1 JHAF CCS(=O)(=O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587108094 GYJGBYWUCODBCS-KRWDZBQOSA-N 487.525 3.901 0 1 JHAF Cn1nc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c(F)c1O 587155909 OHJJHYZPFFACRT-UHFFFAOYSA-N 455.393 3.628 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356457 JXPSYDLWBZEABU-SHQCIBLASA-N 492.455 3.689 0 1 JHAF COc1ccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1S(N)(=O)=O 587369858 QJPDHICFWVJMLH-ISKFKSNPSA-N 471.506 3.548 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587424864 WPZJYAKOEQMHJH-WYEJZRMESA-N 457.473 3.512 0 1 JHAF CCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439659 WCTLWRAYBDXCKH-FYQCMVGJSA-N 479.529 3.793 0 1 JHAF COC(=O)C[C@@]1(CCNC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572848 RISOGUHGXWCMTH-NTKDMRAZSA-N 457.479 3.571 0 1 JHAF CCOc1ccc(-c2nn(C(=O)CNC(=O)c3cccs3)c(=O)c3ccccc23)cc1OCC 587671348 RAAOOSHZDSICNR-UHFFFAOYSA-N 477.542 3.993 0 1 JHAF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1CCN1CCOCC1 587748637 ATUKBECUGFVCQC-RCDICMHDSA-N 450.396 3.962 0 1 JHAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 587772803 XAPNKWSTEUUOLR-RKFFSXRUSA-N 475.314 3.903 0 1 JHAF COC(=O)C[C@@]1(c2ccc(C(=O)OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587803703 BMXBHKAZWBPLLW-QKVFXAPYSA-N 450.304 3.716 0 1 JHAF CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2c(N)cccc2Br)c1OCC 587937648 ULDUGELWPMSHCX-UHFFFAOYSA-N 483.359 3.902 0 1 JHAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587962370 IEMCOSBZDIKQNV-UONOGXRCSA-N 470.512 3.644 0 1 JHAF CC(C)(C)OC(=O)N1CCC2(C1)CC1(C2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962671999 SNWITDBPRDPADL-NRUKRLKBSA-N 451.567 3.950 0 1 JHAF CNC(=O)COc1c(C)cc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1C 963171455 BIPSTBDJKSDUSO-HKUYNNGSSA-N 470.875 3.789 0 1 JHAF CCCCC[C@@]1(CC[C@H]2C(=O)C[C@H](O)[C@@H]2CCC(=O)O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963216989 AVQCMIIJDFKGIG-QWOLUOSYSA-N 496.604 3.820 0 1 JHAF CCOC(=O)[C@@H]1CCOCC[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963411502 AZQJFSYNMVOCEY-CLHVYKLBSA-N 476.529 3.505 0 1 JHAF Oc1nc(N[C@H]2c3ccccc3C[C@@H]2O)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772579666 YHBLANNHKMSAAM-YWMUFLPLSA-N 474.590 3.693 0 1 JHAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)(F)F)cn3)cs2)CO1 1772599205 JGHWELLXLGSIDW-YMNVWFMLSA-N 473.502 3.580 0 1 JHAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@@H]3c2ccc(F)c(F)c2F)cnn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c1ccccc1)Cc1cc(C[C@@H]2CNCC[C@H]2CC(=O)NCc2ccc(F)cc2)no1 2356853516 RGYNHAVMFVTZKN-XZOQPEGZSA-N 464.585 3.920 0 1 JHAF COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCCC1)C2 95599579 VNFZBPQSJUPIHS-PIKZIKFNSA-N 498.620 3.725 0 3 JHAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)cc2F)C1 4077070 RUFNVTABOHOGMG-SCWSEQNSSA-N 464.324 3.961 0 1 JHAF CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)/C(=C/c2ccco2)N=C1c1ccccc1 6040778 QBZGMWBJMARQDE-QNGOZBTKSA-N 458.474 3.612 0 1 JHAF COc1ccccc1N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)CC1 9775327 RQVBYNJIGAUANV-UHFFFAOYSA-N 471.439 3.979 0 1 JHAF COc1ccc(/C=C\C(=O)N2CCCCNCCCN[C@H](c3ccccc3)CC(=O)NCCC2)cc1 14681441 XHTALCPRDZVQLY-LAGAIYJSSA-N 492.664 3.538 0 1 JHAF CC[C@@H](NC(=O)c1ccc(C(=N)N(CC)CC)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 27996213 XWMZOATTWRCZSI-OAQYLSRUSA-N 490.620 3.741 0 1 JHAF COc1cc2nc(N3CCN(C(=O)c4cccs4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC 28713897 UIAXVFLURTXSJC-DLBZAZTESA-N 453.568 3.564 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)OCc3ccccc3)[C@H]3CC[C@H]32)nc1 36338728 NIMMJDRNXJLBNG-PKTZIBPZSA-N 457.534 3.906 0 1 JHAF CCN(CC)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1 64539045 ROLISRUBXWRDMG-OJLWIZQOSA-N 465.623 3.620 0 1 JHAF COc1cc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc(OC)c1 73170224 VJVYIXMHCIDSBH-UHFFFAOYSA-N 467.428 3.698 0 1 JHAF 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CLICPRMRJONPKL-PGUFJCEWSA-N 494.569 3.789 0 1 JHAF O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)s1 169698193 KXELOZBBTFJOQP-UHFFFAOYSA-N 493.618 3.712 0 1 JHAF O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)CC1 195422570 UMAYQQWBCOMGCL-DNUZDCEBSA-N 455.558 3.977 0 1 JHAF O=C(NCC1(N2CCN(S(=O)(=O)CC3CC3)CC2)CCCCC1)c1ccc(Cl)cc1Cl 199065342 VJLVVCSODSTMLL-UHFFFAOYSA-N 488.481 3.784 0 1 JHAF Cc1ccc(-n2nc(-c3cccc(NS(C)(=O)=O)c3)cc2NC(=O)c2cnn3cccnc23)cc1 204763613 AEDHWPVQRBGCFV-UHFFFAOYSA-N 487.545 3.514 0 1 JHAF CS(=O)(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2 218993798 LHAJQCUGCKICRU-UHFFFAOYSA-N 461.591 3.961 0 1 JHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@H](c4ccccc4)C4(O)CCOCC4)ncc23)ccn1 261125626 KDECSGACQDJMEA-OAQYLSRUSA-N 472.549 3.775 0 1 JHAF COc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1OC[C@@H]1CN(C)CCO1 299826029 QBXWBUHDMYPTFZ-INIZCTEOSA-N 459.344 3.854 0 1 JHAF CCOC(=O)C1=C(Nc2ccc(OCC)cc2)C(=O)N(c2ccc(OCC)cc2)[C@H]1C(=O)OCC 299828708 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CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(O)cccc2C(=O)c2cc(C(=O)O)cc(O)c21 587482126 OVFNQACEZWHRCC-SANMLTNESA-N 460.438 3.908 0 1 JHAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C[S@](=O)CC(=O)O 587608459 QUIWCLHABAOUKB-GSMFYCGBSA-N 482.510 3.611 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2cc(OC)ccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804155 BDPSJSLUVVFURT-YTEVENLXSA-N 480.330 3.781 0 1 JHAF O=C(NC1CC1)c1ccc(-c2cnn3c(=NCC4CCOCC4)nc(Oc4ccccc4)[nH]c23)cc1 653861104 XRKMHXHISQLAAG-UHFFFAOYSA-N 484.560 3.736 0 1 JHAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@](c2ccc(CN3CCOCC3)cc2)(C2CC2)N1 962640692 WVJSLCSVAAGWQP-VWNXMTODSA-N 476.495 3.670 0 1 JHAF CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC3(CC2)NCCc2nc4ccccn4c23)cc1 962993011 ZRUTUQPQRREZOG-UHFFFAOYSA-N 461.566 3.959 0 1 JHAF COc1ccccc1[C@@]1(CNC(C)C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963131667 APTLBJXYEBPVSW-SBUREZEXSA-N 461.584 3.640 0 1 JHAF CCOC(=O)c1cccc([C@]2(c3ccc(CN4CCCC4)cc3)c3c(cnn3C)CCN2C)c1 963956833 ZPJXZRZKVMWWMC-MUUNZHRXSA-N 458.606 3.972 0 1 JHAF O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1 1772581166 MBUJDZLQDONEPD-UHFFFAOYSA-N 470.533 3.707 0 1 JHAF Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2c3ccccc3c(N3CCOCC3)nn12 1857550656 JXIBQSPAFBPUST-UHFFFAOYSA-N 497.596 3.902 0 1 JHAF CC(C)c1csc(C(=O)NC[C@H](Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)n1 1857754972 RMPXORPOMZZYAM-KRWDZBQOSA-N 455.546 3.997 0 1 JHAF C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C4[C@](O)(C[C@]12C)[C@@H]1CC(=O)C(C)(C)[C@H](C[C@@H]3O)[C@@]41C 2356472083 KNBIXJUWSSXAAS-XJRKVCKTSA-N 458.595 3.536 0 1 JHAF COc1ccc([C@H]2[C@H](C(=O)NCCN3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 33362992 NHEUONUZMQMKLV-SXOMAYOGSA-N 491.632 3.757 0 3 JHAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C 36387239 JQWDPXUFXISPNN-AYFLJRIOSA-N 454.910 3.744 0 3 JHAF COc1ccc([C@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)Nc4cccc(O)c4)C3=N2)cc1OC 104030374 SGCLUKAWHWIJRP-VQIMIIECSA-N 462.428 3.526 0 3 JHAF CN(C)CCSc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964739 PYHCWGYQUDDIIH-UHFFFAOYSA-N 452.573 3.857 0 1 JHAF COc1ccc([C@H](CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCN4C)n2)cn1 28568931 ZSYFEFOBOJYQCG-KRWDZBQOSA-N 467.595 3.780 0 1 JHAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3[C@H]3Cc4ccccc4O3)cc2)cc1 38156537 QIQRAKCFXVLSCW-JOCHJYFZSA-N 487.585 4.000 0 1 JHAF CC(=O)NCCNC(=O)c1cccc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)c1 40565253 DXCIBUPROMUQLA-UHFFFAOYSA-N 497.646 3.620 0 1 JHAF O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)[C@H]1NS(=O)(=O)c2ccccc2[C@H]1O 49032880 NIXRJYAVIHNUGH-VQTJNVASSA-N 463.342 3.993 0 1 JHAF Cc1ccc(C[C@H](CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)SC4)CC2)cc1 66252600 FPCQIAFSAOSSKP-PZJWPPBQSA-N 453.656 3.598 0 1 JHAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCCCCc3ccccc3)c2cc1OC 82129123 NZRVJEVDSLPDLY-LJQANCHMSA-N 463.582 3.784 0 1 JHAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccccc3OC)cs2)CC1 82193533 CLUXHGFTNMBLMC-IBGZPJMESA-N 458.584 3.525 0 1 JHAF Cc1nc(N2CCC(O)(CCO)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12 84586585 BMBZVQHSBGVSGX-RUDMXATFSA-N 466.969 3.957 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 95889045 KCUNMKLCRSDQDS-UNWVZKJWSA-N 499.995 3.889 0 1 JHAF COc1ccc(OCCN2CCC[C@H](COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)C2)cc1 101645625 HQGCKFCBPVIONF-PMACEKPBSA-N 480.561 3.542 0 1 JHAF Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)CCC(F)(F)F)c1C 103230644 JEQHGHRMOQYJDU-FVQHAEBGSA-N 486.516 3.937 0 1 JHAF Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(F)c3)N2)cc1 103252165 ATLWECXBGAOLBY-DZCCDHAISA-N 466.582 3.930 0 1 JHAF CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cnc(N(C)C)nc4)cc23)c1F 113517167 AWOQXGKMEVIQOC-UHFFFAOYSA-N 482.541 3.608 0 1 JHAF CC(C)NC(=O)N1CCN(c2cc(-c3ccc(Oc4ccc(F)cc4)cc3)nc([C@@H](O)CO)c2)CC1 114592516 ZFYDWSZWFWYSJU-SANMLTNESA-N 494.567 3.946 0 1 JHAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN(C)CC(=O)N1 114823768 ZPNSUJMOMIXELJ-NSHDSACASA-N 480.327 3.637 0 1 JHAF Cc1cc(F)cc(N[C@@H](C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1 116741232 XJSKZRBOYRXUSG-INIZCTEOSA-N 453.514 3.952 0 1 JHAF CC(C)CNC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1 142265691 SMFCVJLHAAAJDK-MDWZMJQESA-N 463.559 3.952 0 1 JHAF O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1 169300007 MZXNDSNXHPTWHJ-DCCCRPSOSA-N 455.308 3.838 0 1 JHAF CC1(C)O[C@@H](CC(=O)O)[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 197877628 HEKGWBIGPAUHQK-UGVRIGBXSA-N 472.534 3.685 0 1 JHAF COc1nc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 205735435 WEDDVOCHWWVOAZ-UHFFFAOYSA-N 472.470 3.897 0 1 JHAF C[C@](O)(c1cccc(C(F)(F)F)c1)c1ncc(-n2ccc(NC(=O)c3cscn3)cc2=O)[nH]1 219792800 GRXACSZEXPOWKP-FQEVSTJZSA-N 475.452 3.544 0 1 JHAF CSc1sc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919574 BJMOTYGOTKZPTF-UHFFFAOYSA-N 454.990 3.825 0 1 JHAF Cc1c(Br)cnc2[nH]c(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc12 586942697 HDSDBLJVTFNUNX-UHFFFAOYSA-N 464.172 3.857 0 1 JHAF CS(=O)(=O)c1ccc(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1 586992938 BMSUSGHKZDPOCV-UHFFFAOYSA-N 459.479 3.849 0 1 JHAF COC(=O)c1ccnc2[nH]c(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)nc12 587007728 OKJOTFKLJLPGSU-UHFFFAOYSA-N 455.268 3.943 0 1 JHAF O=C(c1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1)N1CCN(CCO)CC1 587052257 ZAXVCDCLSLALGI-JKSUJKDBSA-N 459.377 3.891 0 1 JHAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc12 587081952 ZQXYXSDIQOEEIP-UHFFFAOYSA-N 452.927 3.843 0 1 JHAF Cc1cc2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc2c(C)n1 587176876 HZKKGJGJUSVPQV-BETUJISGSA-N 493.562 3.939 0 1 JHAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H](N)Cc5cccc(C(N)=O)c5)[nH]c4c3)o2)cc1 587260601 VNIZIQBVVONPPU-IBGZPJMESA-N 454.490 3.630 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(O)c(I)c1 587571978 SXOAVUFKOLMAEF-MAUKXSAKSA-N 461.211 3.800 0 1 JHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1O[C@H](C)C(=O)O 587595380 NIEMUCSWTUQYLS-GQIHDASDSA-N 466.442 3.964 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1 587761273 OYPSJRPNSGTIDU-MGZSFGTLSA-N 457.340 3.802 0 1 JHAF CCOC(=O)c1cnn(-c2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)c1 587766431 WAICBKPJAMUNGF-YUNKPMOVSA-N 459.319 3.969 0 1 JHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)N2CCOCC2)cn1 587858863 CEYSPKYDGQVHDD-UHFFFAOYSA-N 483.377 3.661 0 1 JHAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccccc3C(F)(F)F)C2)nnc1-c1cnccn1 653728067 MGPBHFVVGJDFMY-OXQOHEQNSA-N 489.571 3.984 0 1 JHAF CCOC(=O)[C@H]1Cc2ccncc2[C@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962636594 XGVMCEWUZBIIHN-YRTUYQHASA-N 494.544 3.510 0 1 JHAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2cccc(CN3CCOCC3)c2)(C2CC2)N1 962722411 WXTOPZOPLHGHQB-LADGPHEKSA-N 478.486 3.929 0 1 JHAF CC(C)[C@H](CO)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772625798 TYESFZRLWUQQPP-NRFANRHFSA-N 492.542 3.698 0 1 JHAF CN(C)C(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1 1772641266 KCNUCXSMWFOXEY-UHFFFAOYSA-N 496.509 3.519 0 1 JHAF Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)CCN)cc3)c2)n1 1857631203 PNOQKBLZZHALEE-UHFFFAOYSA-N 465.579 3.691 0 1 JHAF Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1 1857632466 RRYYJXQQTWKOGQ-UHFFFAOYSA-N 456.437 3.996 0 1 JHAF COc1cc(C[C@@H](O)[C@@H](CC(=O)CC2(c3ccc(O)c(OC)c3)CCCC2)OC(C)=O)ccc1O 2356448420 CPUDGEIUSKJETE-ZEQKJWHPSA-N 486.561 3.811 0 1 JHAF O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NC[C@H]1CCCN2CCCC[C@H]12 2356761044 DBJKSNRMMNNQOH-GVCORALISA-N 472.589 3.572 0 1 JHAF CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)sc2c1 6577017 JDDOOXUJRIZODY-UHFFFAOYSA-N 451.596 3.655 0 3 JHAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC 4500190 UMOBFYCTJWCOBD-UKILVPOCSA-N 498.620 3.827 0 1 JHAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1[C@@H](O)CC(=O)O 13832855 BLZJUMPWQGMUEQ-QFIPXVFZSA-N 458.522 3.853 0 1 JHAF COc1ccc(CCNC(=O)[C@@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 15958487 JMLWAZOEJXZZRV-LXFBAYGMSA-N 488.588 3.596 0 1 JHAF biogenic CCN(CCOCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 28766571 WXDWHNFXRKMQND-JOCHJYFZSA-N 457.567 3.765 0 1 JHAF C[C@H](CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](NCCCNCCCCN)C[C@@H]1C[C@H]3N 29048701 QLHTZJRLRFVVPS-GGBKSGMNSA-N 476.794 3.888 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 34224134 MJYGWZVRAODBCA-WMGXJHCHSA-N 485.550 3.827 0 1 JHAF CC1=C2[C@H]3OC(=O)[C@H](C)[C@H]3CC[C@](C)(O)[C@H]2[C@@H]2[C@@H]1[C@@]1(C)C=C[C@]23[C@@H]1[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]3(C)O 70454555 GPVQVBJKPBRHQX-ZRGZCLLXSA-N 496.644 3.802 0 1 JHAF biogenic,in-vitro CC(=O)NCCNC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc(C)c1 82147222 JGKDSHJIGIKCCK-UHFFFAOYSA-N 471.483 3.949 0 1 JHAF CCc1[nH]c2nc(Sc3ccc4c(N)nc(C)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl 95589709 HOLQAXHKKDDZBO-LLVKDONJSA-N 454.991 3.696 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1cccnc1 95708520 YMTIGPHBWRMBLX-RRQZXNHTSA-N 478.568 3.635 0 1 JHAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 95887994 SQXWLPKWIVAZPO-JCTONOIOSA-N 483.609 3.502 0 1 JHAF CC(C)OC(=O)N1CCC(Oc2ccnc(N3CCc4cc(S(C)(=O)=O)ccc43)c2)CC1 103259836 AGAYTMFQRZZPGY-UHFFFAOYSA-N 459.568 3.568 0 1 JHAF Nc1cc(F)ccc1Nc1ccc2c(c1)OCc1cc(OCCN3CCOCC3)ccc1C2=O 103273365 JJBRRPSYTKTNCB-UHFFFAOYSA-N 463.509 3.986 0 1 JHAF COc1cc([C@H]2C3=C(O)CCCC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccccc1 103541839 VHCAQLMSAQWPHJ-QFIPXVFZSA-N 473.529 3.886 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1 104634887 KRURCFWJFXRIAL-RAZAIRASSA-N 450.579 3.507 0 1 JHAF COc1ccccc1-c1cc(C(=O)O)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc12 143024115 XFGFPAOLLDIQBC-UHFFFAOYSA-N 458.474 3.608 0 1 JHAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)c2)c2ccccc21 148340549 MUOOEIQWGYJRGW-ACJLOTCBSA-N 488.317 3.914 0 1 JHAF O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1CCCN1[C@@]1(C(=O)Nc3ccc(Cl)cc31)[C@H]1CCCN12 195412362 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CC1(C)OC(=O)C([C@@]2(C3CCCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)O1 587616469 KTYSNLORLXUBSV-CJAUYULYSA-N 452.459 3.735 0 1 JHAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)Nc1ccc(I)cc1 587650434 LHKLLHCGDFATAL-UHFFFAOYSA-N 454.289 3.737 0 1 JHAF CCOc1ccc(-c2nn(C(=O)[C@@H](N)Cc3ccc(O)cc3)c(=O)c3ccccc23)cc1OCC 587670497 ZHSHPKGUDCSMQY-QFIPXVFZSA-N 473.529 3.777 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)cc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587808911 RIKMBGKQZFWXDP-LAJNKCICSA-N 452.320 3.946 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CN(C(=O)OCc2ccccc2)CCO1 587869603 LIXOZQZSTRHWCS-GOSISDBHSA-N 490.438 3.650 0 1 JHAF Cc1nn(Cn2ccc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)n2)c(C)c1Br 587873239 WMTRMJADTFWZEE-UHFFFAOYSA-N 457.263 3.762 0 1 JHAF O=C1N[C@H](CN2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)N[C@@H]2S[C@@H]3CCC[C@H]3[C@H]12 618013447 QIZLRLPSJHVOJD-AVQHDZRUSA-N 483.465 3.690 0 1 JHAF CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 618017021 SRAWFKKYDGSJMQ-SANMLTNESA-N 469.532 3.847 0 1 JHAF 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CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4075580 MGWMYDCGWLDMQX-VDKIKQQVSA-N 462.594 3.753 0 1 JHAF CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCC[C@H]2CO)c1 14974849 HZGGTFQBXRBOMA-INIZCTEOSA-N 470.957 3.515 0 1 JHAF COc1cc([C@H]2SC(N)=Nc3c2c(C)nn3C(=O)Cc2ccccc2)cc(OC)c1OC 17221739 SHCZDIIKPIUSND-OAQYLSRUSA-N 452.536 3.883 0 1 JHAF CN1CCN([C@@H](Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)Nc2ccc(Cl)cc2)CC1 28976610 IENDTHGUOXANIY-VWLOTQADSA-N 492.023 3.972 0 1 JHAF Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@H](c4ccccc4)[C@H]3CN3CCCC3)c2cc1C 29044986 HRYXMTQIDOBCMH-ZEQKJWHPSA-N 458.606 3.884 0 1 JHAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2([S@](C)=O)O1 36159638 ICWSNAVBDKFNIV-QCYBAAFZSA-N 452.588 3.584 0 1 JHAF O=c1ccn([C@H]2C[C@@H](F)[C@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 38154639 YQCHGQGDXXQRSN-RMTZWNOUSA-N 471.532 3.744 0 1 JHAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN(C)CCc2ccccn2)c1 43526938 MSSFPIKKCAPRBF-ZRCGQRJVSA-N 453.656 3.810 0 1 JHAF biogenic CC(C)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN 82070201 IZXMFJQTRLMNBO-AWEZNQCLSA-N 467.366 3.636 0 1 JHAF COc1cc2nc(NCCCCNC(=O)c3ccncc3)nc(NCc3ccco3)c2cc1OC 82119847 YOHGVXGFXPKXSO-UHFFFAOYSA-N 476.537 3.869 0 1 JHAF COc1cc(Br)ccc1S(=O)(=O)Nc1cc(N2C[C@H](C)N[C@H](C)C2)ccc1F 95598606 AWMCTNJQOUASMF-BETUJISGSA-N 472.380 3.584 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C 95864692 ANPPBSRXVXDGCA-QYWGDWMGSA-N 485.547 3.794 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1 95899472 JETZGDKYBDLJGY-UFUIAINPSA-N 493.604 3.842 0 1 JHAF O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCCCC2)CC1 96284368 WZJZTPNAPQQIOB-UHFFFAOYSA-N 466.670 3.868 0 1 JHAF Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](CNC(=S)Nc5ccc(Br)cc5)(O4)[C@@H]3C2=O)cc1 100290751 CTBKSMGNDXOBFF-QPXQOZNCSA-N 498.402 3.557 0 1 JHAF COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 102773190 UAVMJLNOWUUGAL-RNXMBNEDSA-N 471.472 3.544 0 1 JHAF COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)c(F)c1F 103260013 PIECEMMMGFSZHQ-UHFFFAOYSA-N 493.463 3.660 0 1 JHAF N[C@@](CO)(CCc1ccc(Oc2ccc(-c3coc(C4CC4)n3)cc2)cc1)COP(=O)(O)O 103301142 XOGYSNJBTFGRMD-HSZRJFAPSA-N 474.450 3.743 0 1 JHAF C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC2)cc2c(=O)cc(N3CCOCC3)oc12 116735339 NEJMTWJKPMUVTN-OAHLLOKOSA-N 469.488 3.927 0 1 JHAF CO[C@@H]1CCC[C@H](N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)C1 148417232 XLYOTFRFKXTPLE-GBESFXJTSA-N 466.550 3.653 0 1 JHAF Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(NC[C@H](O)C(F)(F)F)n2n1 150089494 GSTVEULKMNBCLW-KRWDZBQOSA-N 457.460 3.583 0 1 JHAF CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H]1O[C@@H](C2=C(O)[C@@H]([C@]3(O)CCC(=O)C[C@H]3O)CN(C)C2=O)CC[C@@H]1C 169369951 ZAOBGQIVGLMBGW-CJZXYQIESA-N 491.669 3.934 0 1 JHAF O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc(Cl)c2)[C@@H]1C(=O)c1ccc2c(c1)OCCO2 169689214 APXWBAKINIZCMY-NHCUHLMSSA-N 451.862 3.856 0 1 JHAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2F)n1 169707106 BZVZRHUGKDHLRW-DOMZBBRYSA-N 462.403 3.898 0 1 JHAF Cc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCS(=O)(=O)CC3)cc(-c3scnc3C)c2)cc1 202344881 LTCHSPXGWDSEJP-GOSISDBHSA-N 483.659 3.943 0 1 JHAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)c1 205184166 IEEPPMNYSACAPF-HHHXNRCGSA-N 476.577 3.607 0 1 JHAF COc1cc(-c2cnn(C)c2CO)ccc1Nc1ncc2ccnc(NC[C@@]3(C)CCOC3)c2n1 210919806 FIHOKEBZXLEGDC-RUZDIDTESA-N 475.553 3.508 0 1 JHAF CC(C)[C@H](/C=C/[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@@H]3O)CO 255218206 HPXDXYOFJIABKU-DEGWWHLXSA-N 462.671 3.584 0 1 JHAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)[C@@H]2CCC[C@H](N3CCCC3)[C@@H]21 299824794 BXXLIKZKZZPALA-ZDXQCDESSA-N 476.452 3.989 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H](C)CN(C)C 299876797 GHNZDIDPRKGLRG-JEWAVWJGSA-N 474.945 3.805 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)CP(=O)(OCC)OCC)C1 299883510 RLIWSLFUTFMQLS-BAGYTPMASA-N 480.542 3.842 0 1 JHAF CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)cc1)[C@@H](N)CC2 473145355 PTNNMRLJKAATPS-PKTZIBPZSA-N 451.032 3.990 0 1 JHAF CN(Cc1nc2cccc(I)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928885 NFYRIQQLHKFYHO-UHFFFAOYSA-N 461.712 3.642 0 1 JHAF O=C(O)Cn1cc(I)c(-c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)n1 587185892 PADKNCZYJZYPPR-UHFFFAOYSA-N 470.576 3.788 0 1 JHAF CC(C)[C@@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)N(C)C(=O)OCc1ccccc1 587198932 RDMORTTYAGKIMM-QFIPXVFZSA-N 486.594 3.550 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(C(O)(O)C(F)(F)F)=COc1ccccc12 587545132 GKCXAQVUJTXHCW-SIKLNZKXSA-N 472.371 3.769 0 1 JHAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581553 HYANUANZYFMGBZ-CWVVSJDFSA-N 483.517 3.913 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(O)c(I)c2)N1 587737969 IPRIKYJQFHNBGK-WJWGPLDTSA-N 463.088 3.917 0 1 JHAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587760553 LHPZLECXSXCPBT-LJOBPSPCSA-N 471.367 3.890 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587812362 ZRCFVOPUCADSGW-MCMMXHMISA-N 464.331 3.897 0 1 JHAF COc1ccc2cc([C@@H](C)c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)ccc2c1 587934630 KSGROJGKRRBYMH-GOSISDBHSA-N 458.562 3.627 0 1 JHAF CCCCN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)C[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1 618014732 HNOYWDPOBKEVCT-BLRYILKCSA-N 497.709 3.709 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c1=O)N(C)[C@@H](C)C2 962637362 ZLRCLWALKQWGOH-YBJWPOLQSA-N 492.620 3.600 0 1 JHAF Cc1ccc(F)c([C@@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1 963689081 XKPVGDVUDZMNSZ-NLJOTIRTSA-N 462.521 3.511 0 1 JHAF COc1cc(/C=C/C(=O)N[C@@H](CC(C)C)NC(=S)Nc2ccccn2)cc(OC)c1OC 1772589705 LTWONNNQMPIVBG-SQUSKLHYSA-N 458.584 3.596 0 1 JHAF CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)NC(=N)S2 1857572508 RCUZRYJQRFWFIH-RVHYNSKXSA-N 479.940 3.599 0 1 JHAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccn3)cc2)cc1 1857648484 DTPQMAMBOUCQQW-UHFFFAOYSA-N 465.575 3.973 0 1 JHAF COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 1857771085 QKQDHYKDZGGYGA-UHFFFAOYSA-N 476.436 3.585 0 1 JHAF O=S(=O)(c1ccc2c(c1)c(=Nc1ccc(F)c(C(F)F)c1)[nH]n2C1CC1)N1CCC(O)CC1 1911579185 NPSHCVGYWQFATQ-UHFFFAOYSA-N 480.512 3.759 0 1 JHAF O=C(O)C[C@@H]1CCN(Cc2c[nH]c3ccccc23)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356300480 MRPBDGGQACZOPR-LDVJMBRRSA-N 488.632 3.752 0 1 JHAF CC[C@H](C)[C@@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NC=Cc1c[nH]c2ccccc12 2356786855 SRFCPHHRPXCPPJ-RRWZXMNXSA-N 474.605 3.875 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNS(=O)(=O)C(C)C)C=C2C)cc1 2356865483 WLLFATIQJPZEKU-QNWVGRARSA-N 450.645 3.884 0 1 JHAF CC[C@@]12C(=O)N(c3ccccc3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12 12726625 ZXHCASUDDKPCPE-NUFXCCFXSA-N 475.545 3.767 0 3 JHAF COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC 768403 XCAFHWLVQQNMSC-FYYLOGMGSA-N 491.613 3.928 0 1 JHAF COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=Nc2nc(NS(C)(=O)=O)nn21 13127491 BSSUFONWXUXFNN-MRXNPFEDSA-N 476.356 3.535 0 1 JHAF CN(CCOCCNC(=S)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)Cc1ccccc1 13742421 QDMQSDWGWSGNCC-UHFFFAOYSA-N 473.598 3.651 0 1 JHAF CC(C)[C@H](C(=O)NCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958811 KPYFCOVUBOGSPC-AMGIVPHBSA-N 458.562 3.587 0 1 JHAF biogenic CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccco3)c2=O)cc1 25425266 BHWNDGZXHIZMQX-AEFFLSMTSA-N 460.490 3.547 0 1 JHAF biogenic CC1(C)OC[C@]2(C)[C@H](CC[C@]3(C)[C@H]4[C@@H](O)c5c(cc(-c6cccnc6)oc5=O)O[C@]4(C)[C@@H](O)C[C@H]32)O1 26579873 DIIHXVXQXHPHFA-OMBYHQMSSA-N 497.588 3.841 0 1 JHAF O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(C(F)(F)F)nn1Cc1ccccc1 28958473 CMWOXXKEQDUTRB-UHFFFAOYSA-N 478.496 3.987 0 1 JHAF CN(C(=O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1 29132526 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468.623 3.843 0 1 JHAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccnc1 95879749 TUPKZYNLOFBIBQ-QNEBNACWSA-N 492.579 3.713 0 1 JHAF COc1ccc(C(=O)N2CCC(c3cc(C)nn3-c3ccc(S(C)(=O)=O)cc3)CC2)cc1 96934841 FORSIPSDZOBGAP-UHFFFAOYSA-N 453.564 3.613 0 1 JHAF Cc1c(N2C(=O)C(Cl)=C(Nc3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C 102250276 DYQWVVGVOAVIDR-UHFFFAOYSA-N 487.741 3.683 0 1 JHAF C[C@H](NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)c1ccc(F)cc1 104567474 AYFORUGYZULLIX-JWNTYJGQSA-N 454.546 3.673 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(C)(C)C(F)(F)F)C3=O)cn1 144477755 XNTCGZXHDJPICB-UHFFFAOYSA-N 492.473 3.856 0 1 JHAF Nc1nc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)n(-c5cccc(C(=O)O)c5)c(=O)c43)cc2)cs1 201992672 XJJWJDXENZWLAZ-UHFFFAOYSA-N 479.905 3.527 0 1 JHAF NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2ccc(Cl)cc2)C1=O 206921320 FYYRJGXJJZHVBW-JWQCQUIFSA-N 479.024 3.721 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(OCc4ccccc4)c3[nH]2)[C@H](C)O)cc1 586934301 FNHCJGOYVKJALH-KSFYIVLOSA-N 467.547 3.551 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Oc4ccccc4)cc3[nH]2)[C@@H](C)O)cc1 586934370 GUSUDLJFSDCYSX-IVZQSRNASA-N 453.520 3.764 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(F)cc(Br)c2[nH]1 586946473 QQIVHVKZIZAUMD-ZDUSSCGKSA-N 468.348 3.897 0 1 JHAF O=C(O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586949898 FTHQJSZEWZOYDT-UHFFFAOYSA-N 451.460 3.500 0 1 JHAF CCOC(=O)[C@]1(CC(N)=O)CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587330488 BSLUSHSHKDRZLJ-NQHRYMMQSA-N 455.482 3.628 0 1 JHAF COc1ccc([C@]2(CS(C)(=O)=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587361578 WBLCFTZREXHFID-VWNXMTODSA-N 456.491 3.839 0 1 JHAF COc1cc2c3c(c1)O[C@@]1(c4ccc5c(c4C(=O)c4cccc(OC)c41)C(=O)C[C@](C)(O)C5)[C@@H](C2)C3=O 587452939 VZHSWLOCNRGQLS-VZILEOBVSA-N 496.515 3.819 0 1 JHAF COc1cc2c(cc1OCCCN1CCN(c3ccccc3OC)CC1)[C@@H](C)[C@H](C)C(=O)O2 653714970 LAYQYRVEKQDMGI-OALUTQOASA-N 454.567 3.954 0 1 JHAF Cc1cccc(-c2nnc(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)c1 653749436 UGMHOWRFWPLVSB-VWLOTQADSA-N 480.519 3.682 0 1 JHAF COc1cccc([C@]2(C[C@@H](C)C(=O)O)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963155428 YKCFVLQZZJQZAW-GJKYVBSNSA-N 476.551 3.753 0 1 JHAF CCCNCCCCNCCCCNCCCCN1C(=O)c2cccc3cccc(c23)C1=O 1857537452 QZKWKUYVLCUSHZ-UHFFFAOYSA-N 452.643 3.955 0 1 JHAF CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cc3Cl)nn2)CC1 1857546474 BLDGEDARWWXTBI-UHFFFAOYSA-N 459.856 3.632 0 1 JHAF CN(C)C1CCN(Cc2csc(-c3ccc(Cl)c(NC(=O)c4coc(=N)[nH]4)c3)n2)CC1 1857580189 WKHNELCZMSAJQM-UHFFFAOYSA-N 460.991 3.642 0 1 JHAF NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3c3ccccc3)c2)s1 1857584816 RHVQIGVUNSPIML-FQEVSTJZSA-N 462.618 3.565 0 1 JHAF COc1cc(OC)c(-c2cn3ccc(OC4CCN(c5cc[nH]c(=N)n5)CC4)cc3n2)cc1Cl 1857615582 GOQIHHVEUHJASQ-UHFFFAOYSA-N 480.956 3.922 0 1 JHAF COc1ccc(CNC(=O)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 1857633857 RNYPBICZIVDPPQ-NBAFEDJBSA-N 466.537 3.594 0 1 JHAF 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 2356632408 ANNNOIZFDGPVNC-KNQRQPPMSA-N 474.594 3.717 0 1 JHAF CC(=O)[C@H](O)[C@@H](O)CC(C)=CCC[C@H](C)C=CC=C(C)CCCC1=CC(=O)N(CC(=O)O)C1 2356644936 YLWWSDVSVMNCNP-LZECLLPCSA-N 461.599 3.576 0 1 JHAF CCCCOc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccccc2Cl)cc1 61907867 JXYBKNHHNOJVJD-HSZRJFAPSA-N 478.998 3.558 0 3 JHAF CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C1 61922981 BBHBTHIIYQYCFQ-QHCPKHFHSA-N 471.642 3.543 0 3 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61927521 PIWUOUFAAYRLLQ-QGZVFWFLSA-N 481.810 3.747 0 3 JHAF CCOc1ccc(CCNC(=O)c2cc3sccc3n2CCN2CCOCC2)cc1OCC 169341522 LPKDVSDULQFWOT-UHFFFAOYSA-N 471.623 3.805 0 3 JHAF CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C3)sc2c1 9848204 IRECCFCLGXTTOU-GOSISDBHSA-N 451.596 3.655 0 1 JHAF CN1C(=O)[C@@H](NC(=O)c2ccccc2I)N=C(c2ccccc2)c2ccccc21 13601696 AXVHDVOFVUKUNK-OAQYLSRUSA-N 495.320 3.861 0 1 JHAF COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1O 13820619 GANLYZUTVYDAQW-OAHLLOKOSA-N 467.335 3.705 0 1 JHAF COC(=O)C1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H](COC(C)=O)OC(C)=O 14812842 MOFCRRGHFIJGAZ-PNRNOZNXSA-N 452.588 3.964 0 1 JHAF biogenic O=C(O)CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21 26378272 ZAYUQXRGJMLMAM-JOCHJYFZSA-N 465.868 3.504 0 1 JHAF Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1C 28571534 VBDTWWNMXKOSDG-UHFFFAOYSA-N 468.487 3.753 0 1 JHAF CCN(C(C)=O)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 32037774 GYZLSKRUVXZPIG-XMMPIXPASA-N 471.667 3.814 0 1 JHAF COc1cc2nc(N3CCOCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 36382103 VNFLAUPKYSXJGU-UHFFFAOYSA-N 463.582 3.560 0 1 JHAF O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1 40412837 AKIHQQGZUGZPDK-BJXGRRSKSA-N 496.563 3.938 0 1 JHAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1 40874059 WOSHLTWGKJOHON-VROINQGHSA-N 467.695 3.782 0 1 JHAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4c4nnn[nH]4)cc3)c2)c2ncccc2c1=O 72109630 ZQTAUZWIZMXKIL-XZOQPEGZSA-N 489.539 3.729 0 1 JHAF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C)cc4)cc3)[C@@H]2C1 95866336 RDHMUURLBJTOQO-XFAFFCHDSA-N 471.557 3.874 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95868117 NTCMCLUYKCQYHV-ZYLNGJIFSA-N 497.640 3.619 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2)[C@@H](CO)N3)cc1 95878383 SFMVFRCULUESPS-DNRSQYFGSA-N 491.613 3.594 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95889021 CSQGJZBEQSOQQP-KPFFTGBYSA-N 473.913 3.839 0 1 JHAF COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO 95908100 LKEGCTOXJZIPLV-ZRCAFCQKSA-N 494.375 3.515 0 1 JHAF O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1c(-c3ccccc3)cccc1-2)N1CCOCC1 112943221 KJVAOFDXTZFFFV-UHFFFAOYSA-N 485.565 3.966 0 1 JHAF CNC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1 143536065 MNVJXLACEBDMRB-AWEZNQCLSA-N 451.436 3.816 0 1 JHAF NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2cccc(Cl)c2)C1=O 206916014 YFYIVHIAEHXMCH-JWQCQUIFSA-N 479.024 3.721 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N(C)CCC(F)(F)F)c3F)C2)cc1 261148819 OLGSAMMRSHJKEG-KBXCAEBGSA-N 469.483 3.859 0 1 JHAF COC(=O)[C@@H]1C[C@H](OC(=O)C=C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 299828884 XSEZBEPAXSPBEH-CGPRNCPCSA-N 472.534 3.946 0 1 JHAF NS(=O)(=O)Cc1ccc(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)cc1 586929296 APMSXSRKLBRMTO-UHFFFAOYSA-N 450.236 3.680 0 1 JHAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(SC(F)(F)F)cc3[nH]2)[C@H](C)O)cc1 586936548 ITZMVHCCEPOWNM-QFYYESIMSA-N 461.487 3.584 0 1 JHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(I)cc3[nH]2)cc1 587228685 PULDYKFUTXQIDB-UHFFFAOYSA-N 464.263 3.666 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4(NC(C)=O)CCC(C)CC4)[nH]c3c2)cc1 587234524 OJTRKKHTIMFFRS-UHFFFAOYSA-N 456.568 3.914 0 1 JHAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587550780 YKTOEHBFAVYDER-YADARESESA-N 478.844 3.624 0 1 JHAF CCOC(=O)C[C@]1(C2CN(C(=O)OC(C)(C)C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583581 TZRSFXLAZVQRTO-QFQXNSOFSA-N 483.517 3.913 0 1 JHAF COc1cc(CN2CCOCC2)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587598077 WBXDNRIMNILNBU-ATIYNZHBSA-N 463.486 3.642 0 1 JHAF COC(=O)C[C@]1(c2cccc(OC)c2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601346 SBONDYPFOMIYJR-SQJMNOBHSA-N 450.443 3.830 0 1 JHAF CCN(CC)c1ccc(-c2nn(-c3ccc(CS(=O)(=O)NC)cc3)c(=O)c3ccccc23)c(O)c1 587667133 HMRREIJWZVZUSH-UHFFFAOYSA-N 492.601 3.654 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(OC)nc2[nH]1 587786828 GWTBDAHRKMGGNH-UHFFFAOYSA-N 451.435 3.941 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCN1CCN(c2ccccc2)CC1 587870181 XPIBGKBKUHPLFF-UHFFFAOYSA-N 459.472 3.825 0 1 JHAF COc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=C/c2cccs2)C(=O)N3)cc1OC 653751771 XLVOWZRPQRXKPC-WQRHYEAKSA-N 456.545 3.737 0 1 JHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](c2ccc(CN3CCOCC3)cc2)(C2CC2)N1 962640684 WVJSLCSVAAGWQP-LADGPHEKSA-N 476.495 3.670 0 1 JHAF O=c1ncccn1C[C@]1(c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962955685 LNORETYKXAJGPR-XMMPIXPASA-N 455.480 3.857 0 1 JHAF COC(=O)c1ccc(OC2=COc3cc(O)ccc3[C@@]23NCCc2nc4ccccn4c23)cc1 962984755 NQSXQXBSWNHIFP-AREMUKBSSA-N 455.470 3.529 0 1 JHAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cc(F)c(F)cc2Cl)C1 1772616971 RACQELRTCPIVKZ-NSHDSACASA-N 465.888 3.639 0 1 JHAF Cn1nccc1-c1ccn2c(C(=O)Nc3cc(C(=O)NC[C@@H]4CCC(C)(C)O4)ccc3F)cnc2c1 1772638454 PBHJIDPAHROURF-SFHVURJKSA-N 490.539 3.814 0 1 JHAF C[C@H]1CN(S(=O)(=O)c2cccc(-c3ccc4nccc(-c5ccncc5)c4n3)c2)C[C@@H](C)N1 1857638696 QBBRLWJTXXAIMH-HDICACEKSA-N 459.575 3.730 0 1 JHAF CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NS(=O)(=O)c2ccccc2)cc1 1857651080 LQEFSEHVLBMJEI-QHCPKHFHSA-N 454.592 3.622 0 1 JHAF Cc1ccccc1S(=O)(=O)Nc1ccc([C@]2(O)CSC(=S)N2Cc2cccnc2)cc1 1857749446 CJKUMEOTAPQABS-JOCHJYFZSA-N 471.629 3.870 0 1 JHAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@H]2[C@@H]1O 2356442362 ZWEFTVQNBKUNOC-GIDOQBSLSA-N 492.682 3.780 0 1 JHAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3C[C@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC 2356663641 PLZLLRPGNBZDSI-CBPXPLCBSA-N 481.545 3.730 0 1 JHAF CC(C)[C@]1(O)C[C@@]2(C[C@@H]3[C@@H](C[C@H]4[C@@H]5C(=O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)O2)O[C@@]1(C)O 2356726351 YLCFEFNNOREETN-GTXRDLSKSA-N 476.654 3.796 0 1 JHAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc3C2)cc1 2356811363 BNRPFMNZFRMSOO-WHSBFGAESA-N 463.695 3.808 0 1 JHAF COc1cc2c(cc1OC)[C@H](C)N(C(=O)C1=CC3=N[C@H](c4ccco4)C[C@H](C(F)(F)F)N3N1)CC2 12844564 TZWANWMLWGNUCN-UYTHQXMGSA-N 490.482 3.921 0 3 JHAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@@H]2CCCCN2C(=O)c2ccc3c(c2)CCO3)on1 61903495 JFUJGAYALPJYRX-IBGZPJMESA-N 461.474 3.958 0 3 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2)c1 4040086 YBESEKZQGWGFGX-AZGAKELHSA-N 464.610 3.845 0 1 JHAF Cc1cccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCC(C)CC4)c(=O)c3c2)c1 6296697 WGMMMFPZQSFDDS-UHFFFAOYSA-N 453.564 3.534 0 1 JHAF Cc1cc(Cl)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1 8600860 MXQLGVSBWQGWBA-UHFFFAOYSA-N 459.955 3.529 0 1 JHAF O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccc(Cl)cc2)CC1 13725868 QLIMRQGAVDLCNB-UHFFFAOYSA-N 479.968 3.561 0 1 JHAF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cccc(O)c2)c1Br 13815636 KSQKEFQVXCELPS-UHFFFAOYSA-N 458.315 3.566 0 1 JHAF CCOC(=O)c1cccc(NC(=O)N2CC[C@H](CC(=O)NCCN3CCCCC3)[C@H](CC)C2)c1 25434106 GNGMXEKJCFZKQL-NHCUHLMSSA-N 472.630 3.736 0 1 JHAF biogenic N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F 28967888 QTVNDHFXVZVLIP-BEFAXECRSA-N 497.443 3.800 0 1 JHAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56CCCC(=O)[C@]6(CO)[C@H]4CC[C@@]32C)C1 38992985 WAIYUACUVYTYRA-GOXWLBPLSA-N 472.622 3.579 0 1 JHAF CC[C@@H](C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 40428968 HZNSVSMNJYPZPC-MRXNPFEDSA-N 476.570 3.572 0 1 JHAF N=C(N)NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1 40566038 HGOGZVABNJIPAA-UHFFFAOYSA-N 480.745 3.858 0 1 JHAF CCN1CCN(c2cn(S(=O)(=O)c3cc(OC)ccc3OC)c3cc(Cl)ccc23)CC1 66251086 DIADRQFTBQHTTO-UHFFFAOYSA-N 463.987 3.691 0 1 JHAF CNC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(O)nc3c2=O)cc1 73141324 IKTHWSKYRJPRFX-UHFFFAOYSA-N 480.883 3.555 0 1 JHAF CC(C)[C@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206093 OASMTLRNLLBFPP-HSZRJFAPSA-N 456.546 3.979 0 1 JHAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2Br)CC1 95585257 BHQJOEJFQQTWMG-UHFFFAOYSA-N 488.470 3.816 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C 95690444 OQUNXXZCDPSMLO-XHNVNVPESA-N 493.604 3.682 0 1 JHAF COc1cc([C@@H](OC(C)=O)[C@@H](C)Oc2c(OC)cc(/C=C/CO)cc2OC)cc(OC)c1OC 103231818 RDELZQUACZRQDO-GUAWHXRTSA-N 476.522 3.807 0 1 JHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104266421 CTCUFLPRADQCKB-LOSJGSFVSA-N 458.647 3.853 0 1 JHAF CCn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1 144872897 AHLQZQZJOIUMQN-HXUWFJFHSA-N 454.893 3.640 0 1 JHAF CN(C)C(=O)c1cc2ccc(Nc3nccc(-c4cc(O[C@@H]5CC[C@@H](O)C5)ccn4)n3)cc2[nH]1 145316825 MOCJRIPJFKIBSJ-QZTJIDSGSA-N 458.522 3.758 0 1 JHAF CCOC(=O)COc1c(Cl)cc([C@H]2NC(=S)N=C(c3ccccc3)[C@@H]2C(C)=O)cc1OC 169689899 GTLGKPCIJYQREE-PZJWPPBQSA-N 474.966 3.914 0 1 JHAF CN1CCC(CNC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1 222324741 UTPFVCBGBIOHLD-UHFFFAOYSA-N 478.988 3.827 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(F)cc2Cl)C1 299877284 GZOJXNZCBQCTFX-OZOXKJRCSA-N 464.324 3.961 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 299887470 YXLZEXHPZKYERT-XJUOHMSHSA-N 458.599 3.741 0 1 JHAF CN(c1cnc(C(F)(F)F)cn1)[C@@H]1C[C@H]2CC[C@H]1N2C(=O)c1cccc(F)c1-c1ncccn1 473179390 IPBDAVOFQUFDBN-KBRIMQKVSA-N 472.446 3.973 0 1 JHAF NCCCN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1 473235318 SQXZKGWKVISBCD-UHFFFAOYSA-N 473.109 3.759 0 1 JHAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)cc2)CC1 586956866 XUSXZSCREVQHND-UHFFFAOYSA-N 486.903 3.755 0 1 JHAF Cn1nc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c(I)c1C(=O)O 587180336 GSEBRGRVLKDIDK-UHFFFAOYSA-N 474.258 3.845 0 1 JHAF COc1cc([C@@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(OC)c1OC 587352414 OFELMNAOFQXFOX-PXDATVDWSA-N 468.433 3.896 0 1 JHAF Cn1ncc(I)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571972 SUYGPRCPYRNBEA-KXBFYZLASA-N 462.243 3.607 0 1 JHAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587766621 GXMBQAZBCDYUNB-YLGBZRSBSA-N 471.367 3.748 0 1 JHAF CC[C@@H]1[C@H](C(=O)OC)[C@]2(CCN1C(=O)OC(C)(C)C)c1cc(OC)c(OC)cc1C[C@@H](C)N2C 962562747 FDGPYPXAZGPURK-KJMMEZDOSA-N 476.614 3.984 0 1 JHAF CCCC1=C[C@@]2(CC(=O)O1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963069534 UOIPKUVRVKUSAA-CUVVAGTFSA-N 484.549 3.992 0 1 JHAF CN(C)C(=O)N1CCc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1 1772605275 PFHQZVCJRTUASF-UHFFFAOYSA-N 496.509 3.519 0 1 JHAF CN(c1nc(O)c(-c2nc3ccccc3s2)c(N[C@@H]2CCCNC2)n1)[C@H](CO)c1ccccc1 1772647963 OQMXFWLICHJWIP-IEBWSBKVSA-N 476.606 3.793 0 1 JHAF CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 764843 QYILMWONRJXGSE-KNQAVFIVSA-N 482.650 3.786 0 1 JHAF Cc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)cnn1-c1ccccc1 1494085 TXRGJNXLUOJBIV-UHFFFAOYSA-N 452.562 3.684 0 1 JHAF COCCN(CCOC)c1nc(C)nc2c(-c3ccc(Br)cc3Cl)c(C)nn12 3817156 GQBIMIUJNCVMCR-UHFFFAOYSA-N 468.783 3.923 0 1 JHAF COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 3978301 CNSUXOYAIZBGRY-XKRBRYBISA-N 472.578 3.948 0 1 JHAF in-vitro CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCCCC3)c(=O)c2c1 20677487 YXSXJTQELFWOLX-UHFFFAOYSA-N 471.554 3.945 0 1 JHAF Cc1cncn1CC(I)=C(I)I 27638592 UOUNCFLSWUTCOA-UHFFFAOYSA-N 499.859 3.666 0 1 JHAF CNc1nc(Cl)nc2c1ncn2CC(COC(=O)c1ccccc1)COC(=O)c1ccccc1 27651502 LQEIXZRJHZGXJB-UHFFFAOYSA-N 479.924 3.852 0 1 JHAF O=C(O)C[C@@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2 36269273 YGOKSIVHHLSPET-QGZVFWFLSA-N 451.479 3.579 0 1 JHAF O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)C[C@@H](c2cc(F)cc(F)c2)CC1 49036223 IAJTUIHGKLJANS-LBPRGKRZSA-N 472.423 3.904 0 1 JHAF Cc1ccccc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 71296438 VPZJPWYTYAAMDI-UHFFFAOYSA-N 460.582 3.970 0 1 JHAF Cc1ncsc1CCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@H](c1ccccc1)CN2 82209338 FDLLXDDVSIEDKG-SFHVURJKSA-N 453.612 3.881 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cccnc1)CC31CCN(C(=O)NC(C)C)CC1 95661028 FIDLKJOXSFLNIK-DEOSSOPVSA-N 491.636 3.583 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95690873 OXTPNGYEOOIGNP-OHUGHZGNSA-N 482.625 3.826 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H]1C 95692164 OTFQVXLKCTXKNS-KHCICDEESA-N 481.593 3.682 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1cccnc1 95708515 YMTIGPHBWRMBLX-MHPIHPPYSA-N 478.568 3.635 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2 95734687 DRXNQUOVPOKVMH-KCIITSRNSA-N 470.545 3.638 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95889018 CSQGJZBEQSOQQP-XKGZKEIXSA-N 473.913 3.839 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104249311 BSOLNZDTGDPAQI-ZCYQVOJMSA-N 485.028 3.584 0 1 JHAF C/C(CN1CCOCC1)=C1\C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1 147033440 XDJPNAWAYIJLKT-YVVITCHPSA-N 494.596 3.618 0 1 JHAF CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnccc12 148188624 KFWCFMAKTNLZAD-YADARESESA-N 488.922 3.677 0 1 JHAF CC(C)n1cc(-c2ccnc(NCCN(C)C)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 168599546 XHBPQUQPPQNMMJ-UHFFFAOYSA-N 496.012 3.726 0 1 JHAF COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(Br)cc3)c2)nc1 169311683 RXQSBFGQLHWUBS-UHFFFAOYSA-N 476.352 3.930 0 1 JHAF COc1ccc(-n2c(O)c(CC(=O)Nc3ccc(F)cc3)n(CCc3cccs3)c2=O)cc1 169688060 TZGAOEOKMFXBGZ-UHFFFAOYSA-N 467.522 3.978 0 1 JHAF CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5[C@H]6OC[C@@H]5O[C@@]43O6)C2)O[C@H](C)[C@H]1O 255214384 GZEPYBQXQUQHQZ-RYLSCZRWSA-N 476.610 3.533 0 1 JHAF CN1CCN(c2ccc3nc([C@@H]4CCCN4S(=O)(=O)c4ccccc4C(F)(F)F)[nH]c3c2)CC1 587109227 VTWCFXHFBYLKTQ-FQEVSTJZSA-N 493.555 3.859 0 1 JHAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587203595 LZINCQNIZFAWPH-GOSISDBHSA-N 473.371 3.983 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)C(F)(F)F)/C2=C\N(C)C)N1 587708871 FORKHCXNKWUVSL-JGUUILEOSA-N 450.274 3.515 0 1 JHAF COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccccc3)CN3CCOCC3)co2)cc1OC 621431156 UVWWZWSWNGHYSM-JOCHJYFZSA-N 450.535 3.637 0 1 JHAF Cc1cc(OCc2nnc(SC3CC3)n2-c2cccnc2)ccc1CNC(=O)c1cnsn1 621485704 GSRNNIHNZPGXMH-UHFFFAOYSA-N 479.591 3.586 0 1 JHAF COc1ccc2c(c1OC)[C@@]1(C(=O)c3cccnc3-c3ncccc31)N(C(=O)c1ccccc1N)CC2 963138629 JXLKEKQJBJFJMK-LJAQVGFWSA-N 492.535 3.881 0 1 JHAF C[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cccc(CN4CCN(C)CC4)c3)ccc21 1772574897 DHZNVMSRZBNIKF-HXUWFJFHSA-N 456.594 3.600 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)nc(O)c4ccccc43)ccc2Cl)C1 1772604346 TWNKKSWDODFPFW-INIZCTEOSA-N 498.967 3.999 0 1 JHAF O=[S@](CCN1CCN(C[C@H](O)Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1 1772643965 PUNJHONBZJODJP-ZORMNXRFSA-N 462.659 3.746 0 1 JHAF CC(C)CCc1c(Cc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C 1857605684 CWEIDMAVIAXIEO-UHFFFAOYSA-N 479.499 3.556 0 1 JHAF 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 2356517834 VYUIKSFYFRVQLF-FBQHAERBSA-N 464.687 3.806 0 1 JHAF CC1=C(C)C(=O)O[C@H]([C@@H](CO)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356573001 WJIFGCPZQNCQCO-NVPVUAAGSA-N 474.638 3.561 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=S)NC)CC(C)(C)O2 776148 FLLDPMGXPKECKV-UGKGYDQZSA-N 485.650 3.805 0 1 JHAF C/C=C\[C@@H](CC(=O)NCC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21)CC(=O)OC 5923603 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299855487 FIMMDLPUNMWGHD-UHFFFAOYSA-N 467.566 3.605 0 1 JHAF C[C@@H]1[C@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C 299886498 XHCOOVXMQIDTFY-PTPLUZMZSA-N 486.620 3.517 0 1 JHAF COc1cccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 586942792 KPUDASMLCXQRAQ-UHFFFAOYSA-N 489.189 3.618 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586966411 MQOWXXSICGVPFG-UHFFFAOYSA-N 468.608 3.623 0 1 JHAF Fc1cnc(Br)c2[nH]c(-c3ccc4ncc(I)n4c3)nc12 587187005 ALHSDWACFONYTH-UHFFFAOYSA-N 458.032 3.779 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)cc1)([C@@H](C)NC(=O)CCC(=O)O)O2 587372829 RKZSXZNWMVRNIN-MCMMXHMISA-N 475.339 3.570 0 1 JHAF C[C@]1(c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532823 OWMOKMPTLQIFOM-UQBPGWFLSA-N 455.576 3.903 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C1CN3CCN(C1)CC2(Cc1ccccc1)C3 587586520 COXQEVNWHWPZBD-ZGAQOAATSA-N 468.553 3.583 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccc(O)c(N)c3)c(=O)c3ccccc23)c(O)c1 587668002 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C[C@@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(NC(=O)NCc2cccnc2)cc1 1857753616 AIZJJNIMVQOUIQ-HXUWFJFHSA-N 473.577 3.727 0 1 JHAF CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)c(C)c(n3n2)NCCCCOc2ccc(C)cc2C(=O)N1C 1911571626 KETAIMDLEQKAHR-UGKGYDQZSA-N 491.640 3.691 0 1 JHAF CN(Cc1ccc(-n2cccn2)cc1)C(=O)C1=CNN2C1=N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 104007802 VBVAIALJBQKLEZ-UYAOXDASSA-N 470.455 3.602 0 3 JHAF CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1 13704598 XYWVQRVWQOAUHV-KRWDZBQOSA-N 490.343 3.579 0 1 JHAF CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCN(C3CC3)CC1)c1cc(Cl)ccc1-2 13796105 RUIRTAOKCQBUAB-UHFFFAOYSA-N 457.962 3.701 0 1 JHAF Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13800213 GPGRMDVWLCPNDV-NZHOUOPXSA-N 453.542 3.548 0 1 JHAF C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCOC1 14971954 KCZCASKMAMEQLV-MDKPJZGXSA-N 485.547 3.994 0 1 JHAF Cc1ccc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccc4cccnc34)sc2c1 20377806 DHAFBGUKYGYTEU-QGZVFWFLSA-N 452.561 3.945 0 1 JHAF Cc1cccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O 28572061 LWSZJTQQUMNMOU-UHFFFAOYSA-N 451.537 3.865 0 1 JHAF CS(=O)(=O)N[C@H](Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 28869485 IBIDHFLEIDMKCW-NRFANRHFSA-N 488.506 3.761 0 1 JHAF CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(CC(C)C)CC3)s2)cc1 40874648 XUPXHPTUIUTEGR-JOCHJYFZSA-N 480.652 3.913 0 1 JHAF CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2c(Cl)cnn2C)CC1 49035690 LLRONEDNDVJZGN-UHFFFAOYSA-N 499.974 3.675 0 1 JHAF COc1cc(-c2nc(NCC3CCCCC3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC 82143315 QRTOBOGLXGTTQY-UHFFFAOYSA-N 470.570 3.634 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 82214233 ZUXIGSOXIICEIT-SNGXVQJHSA-N 496.604 3.524 0 1 JHAF Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)n1 95563686 MUNMOKXVNKEMSH-UHFFFAOYSA-N 486.920 3.556 0 1 JHAF COC(=O)[C@H]1CN(CCC(=O)N2CCCCC2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12 95579523 XAGBKVQEHQHFIF-YKSBVNFPSA-N 495.620 3.720 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 95708691 UFCPYRWCPDLGEX-FHAGJXEFSA-N 498.645 3.795 0 1 JHAF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95729155 DSEZBODCDYBDES-RSKFNMJQSA-N 480.609 3.524 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95730206 OMYMLLFRSOYQNA-PYQACLPYSA-N 476.614 3.759 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95873865 XNNMBMLPDQOQSL-GVAUOCQISA-N 479.531 3.878 0 1 JHAF CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc21 96938587 OJWFMGYMTZYWCP-QPJJXVBHSA-N 468.355 3.979 0 1 JHAF CC1(C)CC[C@]2(O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 100161982 XDUIIYJPAIMEEO-OTZYYQNZSA-N 476.698 3.808 0 1 JHAF CN1C(=O)[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)S[C@H]1c1ccccc1 103270027 IJLIIUFDULATGC-URXFXBBRSA-N 464.591 3.688 0 1 JHAF 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3.730 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CC[C@H](OCC(C)C)C2)n2c1COCC2)c1ccccc1 146125000 PORIVBCAZXNTIQ-RBBKRZOGSA-N 453.583 3.787 0 1 JHAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2cnc(N[C@@H]3CCOC3)nc12 148256509 LAXMGBJPXBBLCA-MRXNPFEDSA-N 487.568 3.946 0 1 JHAF Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3OC[C@@H]3CC3(F)F)c12 169686608 XBGSKKBKEGXHNN-NSHDSACASA-N 452.458 3.639 0 1 JHAF Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)c2c1c(O)n(-c1ccc(Cl)cc1)c2O 169691125 USKZWWSUMSDQGM-CMJOXMDJSA-N 487.343 3.609 0 1 JHAF O=C1C(=O)N(CCCO)[C@@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccc(Br)cc1 169693128 HACRXUWYOKRPRP-SJORKVTESA-N 495.167 3.546 0 1 JHAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnccc21 207632732 AKKZTVSCWWFYHY-UHFFFAOYSA-N 463.925 3.619 0 1 JHAF CC(=O)N1CC(c2nc(-c3cc(C(=O)N4CC(c5ccc(C#N)cc5)C4)ccc3C)c(C)[nH]2)C1 219019385 CJHINGVJBPTGAB-UHFFFAOYSA-N 453.546 3.751 0 1 JHAF Cn1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1 219669028 FZQAZSRDRZGHTP-UHFFFAOYSA-N 472.471 3.829 0 1 JHAF O=C(c1cccc(F)c1-c1ccnnc1)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 221053801 AUBYKQWSRFEVBM-XKQJLSEDSA-N 458.419 3.949 0 1 JHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(CN2CCC(F)(F)CC2)c(F)c1 221663191 LVDUCEDNLXIWLY-QMTMVMCOSA-N 479.503 3.726 0 1 JHAF C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C/CC[C@@H]1C 238776304 JMMMWKAJHBCSAV-XZBFPPINSA-N 459.583 3.566 0 1 JHAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3c(O)nc(S)nc3[nH]2)cc1OC 587058647 YFKDTRQFTLUYJS-UHFFFAOYSA-N 457.899 3.937 0 1 JHAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3CCCC[C@@H]3C(=O)NCCOC)nc2c1 587229402 APGNVCICSQWHCW-KBPBESRZSA-N 452.349 3.539 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3nn(C)c(C)c3Cl)c(=O)c3ccccc23)c(O)c1 587665257 JXEAGJGKHLBKBA-UHFFFAOYSA-N 465.941 3.999 0 1 JHAF COc1cccc(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)c1O 587787521 WSZWVJJMQKOGJO-UHFFFAOYSA-N 485.588 3.986 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1 587863166 DJXAUNAGUZGJJM-UHFFFAOYSA-N 455.392 3.890 0 1 JHAF O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2cccc(Br)c2)n2ccccc12 653718326 AMNWGNIQBKVCJE-IBGZPJMESA-N 452.352 3.757 0 1 JHAF COc1cc([C@@H]2C3=C(COC3=O)N(C3CCCC3)c3cc4c(cc32)OCO4)cc(OC)c1O 653823209 DDUSBIINZUBOBK-QFIPXVFZSA-N 451.475 3.844 0 1 JHAF O=C(O)C1=NN(c2ccc(F)cc2)C=C[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962931748 XXVZNAVMLDJTIS-NVQXNPDNSA-N 489.459 3.592 0 1 JHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CC(C)C)c1c[nH]c(C(=O)NCCCn2ccnc2)c1 963609208 MVXOXHWQIMRGSC-PPHZAIPVSA-N 479.625 3.872 0 1 JHAF C[C@H](NC(=O)[C@@H]1COCCN1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772600542 IXDKSQHVSZFEHT-IMDCKVJKSA-N 467.585 3.667 0 1 JHAF C[C@H](NC(=O)c1nnn(CCc2ccc(F)cc2)c1C(F)(F)F)c1ccc(C(=O)O)cc1 1857613873 JFQUAOHBVVLETH-LBPRGKRZSA-N 450.392 3.868 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NCc2cccc(F)c2)C[C@H]1O 2356288999 NVQQLKCHLRKLLJ-CWBXHPNXSA-N 475.486 3.992 0 1 JHAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1 2356308701 PCIPILVDGFNFHI-SGIRGMQISA-N 451.684 3.881 0 1 JHAF COc1cc(C=CC(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(OC)c(O)c2)ccc1O 2356528465 XDTJJIJEOFWRLC-ILBGXUMGSA-N 496.468 3.533 0 1 JHAF CCCCn1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCN(C/C=C/c2ccccc2)CC1 72136670 SVOQNGLVMPQOCN-BQJUAITNSA-N 476.625 3.911 0 3 JHAF CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)[n+]([O-])c2ccccc2[n+]1[O-] 3810085 FAIRPFAOUXHWIR-UHFFFAOYSA-N 452.518 3.887 0 1 JHAF COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1OC 4049022 XHIQBEYANAENQO-FSJXIACGSA-N 490.398 3.624 0 1 JHAF COc1ccc(C2=C(C)C(N3CCC(C(=O)Nc4ccccc4F)CC3)=NS2(=O)=O)cc1 8603381 UGNNQTQMAXRYOV-UHFFFAOYSA-N 457.527 3.658 0 1 JHAF CC1=C(c2cccc(Br)c2)S(=O)(=O)N=C1N1CCC(N2CCCCC2)CC1 9286663 MTNXAXLSRGZDSJ-UHFFFAOYSA-N 452.418 3.872 0 1 JHAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1 13529532 WJIPVTTXLNWLTQ-UHFFFAOYSA-N 460.559 3.962 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCc4ccccc4)C[C@@H]4[C@H](C2)N(C)CC[C@]341 25995326 WZILIUITEVVBKY-WYGKXPGCSA-N 463.618 3.727 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCCCC1)OCO3 28379017 MBZQXVRZBVAKJD-MHZLTWQESA-N 474.513 3.856 0 1 JHAF O=S(=O)(Oc1ccc(O)cc1)[C@@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 28637894 CONQSIXSFONELO-LGVFNWMJSA-N 452.484 3.663 0 1 JHAF CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)C[C@@H]3O 28702439 XEANQAQYKLEUGE-WBMJQRKESA-N 451.903 3.881 0 1 JHAF O=C1CC[C@@](c2cccc(C(=O)O)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 40865800 GQMXJQWDXBFCHC-DEOSSOPVSA-N 485.378 3.734 0 1 JHAF COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(C)(C)C)cc3)C[C@H]1[C@H](S(=O)(=O)O)N2 49803650 SMSXBFVIAANVHN-UGKGYDQZSA-N 472.563 3.896 0 1 JHAF COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)c1 64715105 CPMMMEFZBBQKCS-UHFFFAOYSA-N 465.859 3.860 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2ccc(Cl)cc2)n1 82080877 RNGUZOBGWXWLNE-HXUWFJFHSA-N 469.010 3.627 0 1 JHAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC 82130995 PPKJEFHUMAEBHE-INIZCTEOSA-N 484.553 3.876 0 1 JHAF C[C@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccsc3)c(=O)n21 82211763 XFUZJPAVDRTSAO-LBPRGKRZSA-N 452.458 3.617 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO 95675767 DFXHLBQSDWHRLL-NQSCKRDGSA-N 473.936 3.858 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95730191 OMYMLLFRSOYQNA-IMPRWKFSSA-N 476.614 3.759 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(Cc2cccnc2)CC1 95868685 KSUMHXDFAXWCFJ-XMMPIXPASA-N 474.605 3.781 0 1 JHAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 95888710 GQHFZLBCKCWABI-YFVAEKQCSA-N 486.956 3.501 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]1CO2 95888780 YGDVNCHYWFBWMO-RRPUWOKSSA-N 465.550 3.691 0 1 JHAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95907270 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CC=C(C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@H](O)[C@@H]1O 2356337655 ZJDFOCVQLXHEEJ-VDOZYIFYSA-N 450.616 3.835 0 1 JHAF CCO[C@@H]1OC[C@@H]2[C@@H](c3ccc(OC(C)=O)c(OC)c3)c3cc(OC(C)=O)c(OC)cc3C[C@@H]12 2356544655 XOVVANRAARCFBI-XWJWGENMSA-N 470.518 3.868 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@H]1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2356840956 NCYNPVXAMUUKSF-SDJXEXDZSA-N 452.507 3.988 0 1 JHAF Nc1cc(C(=O)N2CC=C(c3ccccc3)CC2)ccc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 20663972 HKTHANWSJMQNQF-YKSBVNFPSA-N 466.585 3.984 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2 22930655 JWYUBODPEUBFLH-MLGBUKCBSA-N 463.578 3.536 0 1 JHAF C[C@@]12CC3CC(NC(=O)c4cn(CCN5CCOCC5)c5ccccc5c4=O)(C1)C[C@](C)(C3)C2 28864389 SODJPVXVSBHQAM-ZBZKZAQZSA-N 463.622 3.813 0 1 JHAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CCCCC5)cs4)cc3c21 28902401 WIVODQGHXOFCFL-LBPRGKRZSA-N 451.552 3.786 0 1 JHAF CC(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28977943 SCEQIMXCWARPCC-CQSZACIVSA-N 459.395 3.986 0 1 JHAF COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2 29128065 RGLSTIMKKNKDQQ-RUZDIDTESA-N 467.566 3.987 0 1 JHAF COc1cc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1 38480987 JQFIEFLOCHABIC-UHFFFAOYSA-N 465.525 3.681 0 1 JHAF C[C@]12CCC(=O)C=C1CC[C@H]1C2=CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1 40617251 PLZLWFJFOYDFBB-RXXVZHPESA-N 489.660 3.956 0 1 JHAF Nc1nc(N[C@H](c2ccc3ccccc3c2)C(F)(F)F)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1 45317179 PBPZTYJTIDVGLQ-RBUKOAKNSA-N 482.466 3.944 0 1 JHAF C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/C=C/CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 64553070 KPHFCEHLXFRNMH-SYBQDRHCSA-N 451.585 3.522 0 1 JHAF O=C(Nc1ccc(Nc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O 95605007 BBFKYIGXPPTHCE-UHFFFAOYSA-N 459.416 3.778 0 1 JHAF COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2 95692871 MQWQDAVBIBJDRV-XFAGBWLFSA-N 484.597 3.775 0 1 JHAF 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CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cnc4ccccc4c3[nH]2)cc1 586932727 IXQXEQASSOSVCJ-UHFFFAOYSA-N 485.525 3.855 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(-n5cccn5)c(F)cc4[nH]3)cccc12 586940991 AYOJQDUOJSRTEZ-UHFFFAOYSA-N 464.526 3.585 0 1 JHAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586951707 VUMXHSADPFHYQE-UHFFFAOYSA-N 498.011 3.821 0 1 JHAF CCOc1ccccc1[C@@](N)(c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1)C(F)(F)F 587091055 ABWHTRRFTLSYRH-HXUWFJFHSA-N 470.517 3.757 0 1 JHAF COC(=O)c1cc2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2cc1OC 587106344 AGLXWIRTFGDDEN-INIZCTEOSA-N 483.468 3.903 0 1 JHAF Cc1cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)ccc1NS(=O)(=O)C(F)(F)F 587124245 KBHVSFAGHYJYON-UHFFFAOYSA-N 478.456 3.859 0 1 JHAF COc1c(F)ccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1N 587132877 JYDYTPWGCNBZTO-UHFFFAOYSA-N 499.485 3.883 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810846 XZGGWTZDGLYKQQ-QKVFXAPYSA-N 450.304 3.772 0 1 JHAF Cn1cc(-c2nnc(SCCCN3C[C@H]4CCN(c5ccc(C(F)(F)F)cc5)[C@H]4C3)n2C)cn1 653730839 JCZQORKBTOWEKS-UZLBHIALSA-N 491.587 3.927 0 1 JHAF CN1c2ccccc2[C@]2(C)CCN(C(=O)Cn3cc[n+](Cc4ccc(Br)cc4)c3)[C@H]12 653803628 CCXFAWMSUDSBRX-ZEQRLZLVSA-N 466.403 3.553 0 1 JHAF CC(C)(C)OC(=O)NC[C@]1(c2ccc(O)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962773471 WNXCHQVGHNPXSE-PGRDOPGGSA-N 450.457 3.806 0 1 JHAF C=CN1CC[C@@H]([C@@]2(c3ccccn3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C1=O 962950034 DJXZHVVTVGZZGQ-DVECYGJZSA-N 457.496 3.987 0 1 JHAF COc1cccc2c3c(cnc12)CCN[C@@]3(C(=O)NCc1ccncc1)c1c[nH]c2ccccc12 963063103 ZHZPBIZILUMJIB-NDEPHWFRSA-N 463.541 3.825 0 1 JHAF COc1ccc2cc([C@@]3(C)c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)c(=O)oc2c1 963138589 HYDOWNGWNUSFTK-MWTRTKDXSA-N 472.519 3.768 0 1 JHAF CCOC(=O)c1ccccc1[C@@]1(c2cccc(OC)c2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963547965 CUCGLTKHMRPWCS-WNCULLNHSA-N 461.514 3.777 0 1 JHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CC(C)C)c1c[nH]c(C(=O)NCCCn2ccnc2)c1 963609213 MVXOXHWQIMRGSC-UZTOHYMASA-N 479.625 3.872 0 1 JHAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(OC)c3)nn21 1772609247 ZUKPCSVMPLBKEL-KRWDZBQOSA-N 451.914 3.841 0 1 JHAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNc1ncccn1)c1ccc(F)c(Cl)c1)CC2 1772621336 BVHMQJNXNFDAHI-LJQANCHMSA-N 484.967 3.801 0 1 JHAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@@H](O)[C@H](O)[C@@H](O)C[C@@H](O)C=CC=CC(C)=C1 1857551540 OXBKRYKWMRJSMZ-QWQRAZBHSA-N 483.649 3.594 0 1 JHAF COC(=O)[C@]1(Cc2ccc(OC)c(CC=C(C)C)c2O)OC(=O)C(O)=C1c1ccc(O)cc1 1857588084 QXXJLFJADXECGI-RUZDIDTESA-N 454.475 3.596 0 1 JHAF NC(=O)[C@H]1CC[C@H](N=c2c(CO)c[nH]c3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1 1911580953 UKKRCJWOXGXRRC-YEORSEQZSA-N 461.349 3.679 0 1 JHAF CC(C)[C@@H](C)CC[C@H](C)[C@]1(O)[C@H](O)C[C@H]2[C@]3(O)[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356580206 QJGMIPVHFFEAFN-HAOMWXAUSA-N 466.703 3.886 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)c1ccccc1CCc1ccccc1 61905314 SHBNUQASFNWRQA-AREMUKBSSA-N 462.571 3.582 0 3 JHAF COc1ccccc1[C@@H]1CN2C(=O)CN(C[C@H](O)c3ccccc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2133660 IICKFLILYGIDHP-MFYCAMOKSA-N 495.579 3.942 0 1 JHAF biogenic O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9371572 ODHWIINRWVDZGA-KFVVBQDRSA-N 450.922 3.931 0 1 JHAF CCOC(=O)N1CCC(n2c(SCC(=O)N3CCCCCC3)nc3ccccc3c2=O)CC1 9472887 BSRMPNJCAGKXPG-UHFFFAOYSA-N 472.611 3.685 0 1 JHAF CCCC[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC 13779842 RNOAXHNFMVQNMX-SXYSDOLCSA-N 471.683 3.759 0 1 JHAF CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCN1C(=O)c1c[nH]c2ccccc12 26184680 YJLLJFRDKHNOBT-KAYWLYCHSA-N 494.595 3.769 0 1 JHAF CCN(CC)S(=O)(=O)c1cc(OC)c(OC)cc1Cc1nnc(S)n1-c1ccc(Cl)cc1 29132544 VGWSGAXQBZZKEZ-UHFFFAOYSA-N 497.042 3.848 0 1 JHAF CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](N)C2)C1 36351578 GHRDURYEBFOINE-RTWAWAEBSA-N 460.500 3.672 0 1 JHAF CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2ccc(O)cc2C1 43120184 KPYXPLTZRLPUAS-VWLOTQADSA-N 460.622 3.901 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4cccc(NC(C)=O)c4)CC3)c2c1 45187756 JVJUKXYXUDKUKQ-DIPPXIFJSA-N 488.588 3.529 0 1 JHAF C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC1)c1ccc(NS(C)(=O)=O)c(F)c1 60327140 ORDRPLSZMMSMSF-GFCCVEGCSA-N 489.491 3.962 0 1 JHAF CN(Cc1ccccc1)Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccn(C)n1 64448395 SHCHYYQOTUASPQ-UHFFFAOYSA-N 488.979 3.548 0 1 JHAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NC[C@H]3CCCO3)c2cc1OC 82119611 JTLSBBUENLLBPQ-HXUWFJFHSA-N 463.582 3.560 0 1 JHAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCc3ccccc3Cl)c2cc1OC 82132015 PBECKRZIVXCQPM-MRXNPFEDSA-N 455.946 3.627 0 1 JHAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](Cc1ccccc1)N2 82205121 KLVKSIAJKLOJAI-QHCPKHFHSA-N 456.521 3.846 0 1 JHAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H](c1ccccc1)CN2)C1CC1 82210337 MAHBHLGTYDTKMZ-JOCHJYFZSA-N 452.514 3.575 0 1 JHAF CCCC(=O)N1CCC2(CC1)CN(Cc1ccncc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868669 XEEBJIFCAREVQJ-QHCPKHFHSA-N 462.594 3.781 0 1 JHAF O=C(NCC[C@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95907022 HAXCBELUUVWPRR-YVWKXTFCSA-N 482.915 3.860 0 1 JHAF COc1ccc(-c2nc3c(c(Nc4cc(F)c(CC(=O)O)cc4F)n2)S(=O)(=O)CCC3)cc1F 103260000 HAVTZYSUODXEGI-UHFFFAOYSA-N 493.463 3.660 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccccc4C(F)(F)F)c3)nc2n(CCC)c1=O 115154218 XCWGHILEIACTDP-UHFFFAOYSA-N 484.482 3.640 0 1 JHAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CNC4CC4)c3)nc2n1 168978751 PYQFHHMQNWULFA-ROUUACIJSA-N 492.599 3.533 0 1 JHAF O=C1NC[C@H](C(=O)Nc2cc(-c3cccc(COCCC(F)(F)F)c3)n(-c3ccccc3)n2)N1 169707276 GXIAIHVWQBFLGJ-GOSISDBHSA-N 473.455 3.628 0 1 JHAF COC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1 205036108 FSXUVCIWJCTTLC-QPPBQGQZSA-N 469.545 3.561 0 1 JHAF Cc1cc(-c2cn(CCN(C)C)c(C3CCN(c4ncnc(N)c4-c4cn[nH]c4)CC3)n2)ccc1F 206950835 NUPWMMJWFAYJED-UHFFFAOYSA-N 489.603 3.706 0 1 JHAF COc1cc2c(cc1OC)-c1cc(=Nc3c(F)cccc3F)n(CP(C)(C)=O)c(=O)n1CC2 253674426 SUZFWGWIUDCAPU-UHFFFAOYSA-N 475.432 3.981 0 1 JHAF O=S(=O)(NCCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)c1ccc(Cl)nc1 586941689 APWWMMFFUXBIFU-UHFFFAOYSA-N 483.697 3.914 0 1 JHAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587183198 WRVHWBFRYMFRJZ-ZETCQYMHSA-N 475.084 3.742 0 1 JHAF CC(C)CCOc1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1Br 587205116 XROWCLKVDRHACY-INIZCTEOSA-N 453.381 3.829 0 1 JHAF CC(C)(C)OC(=O)N[C@]1(c2nc3nc(Br)c[nH]c-3n2)[C@@H]2CCCO[C@H]2C1(C)C 587238662 FRJSYDISCIUNOI-WLCUFGOBSA-N 452.353 3.622 0 1 JHAF O=C(O)c1cc(Br)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587549879 YRIMYZCNAHPOJY-OPAMFIHVSA-N 482.242 3.662 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn(CC(=O)N2CCOCC2)c2ccccc12 587590908 DBURVMIHEZRNCW-LSYYVWMOSA-N 484.508 3.909 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(I)cc12 587729347 CARSPBXPAVQTGV-QPFGOUBPSA-N 487.110 3.923 0 1 JHAF Cc1cccc([C@@]2(C(=O)c3ccc4ncnn4c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587791731 GDWHCHRUOZVWLW-LFVRLGFBSA-N 480.341 3.995 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1sc(N2CCOCC2)nc1C 587863727 GMDGWMIWHYWSJJ-UHFFFAOYSA-N 452.458 3.868 0 1 JHAF COc1ccc(OC(=O)n2c(=O)oc3cc([C@@]4(C)c5ccsc5CCN4C(N)=O)ccc32)cc1 962714057 QSOAZMRFIGEQSY-DEOSSOPVSA-N 479.514 3.912 0 1 JHAF O=C(O)c1ccc(-c2c(/C=C/c3ccc4c(n3)CCCC4)nc3c(N4CCOCC4)ccnn23)cn1 1772624833 WEHYQURJCJJNKX-CSKARUKUSA-N 482.544 3.770 0 1 JHAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5nc(C(F)(F)F)cs5)cc4)c12)CCC3 1857551509 IJBQFRNKHNQNRD-UHFFFAOYSA-N 458.469 3.978 0 1 JHAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1 1857601917 RIQKTOBOZOKROC-QGZVFWFLSA-N 480.487 3.615 0 1 JHAF COc1cc(/C=C/CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC 1857634452 OZTOMZWJKRLQLB-BQYQJAHWSA-N 472.582 3.569 0 1 JHAF CCc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)cc1 1857646596 SCIOIGZKTPSTER-UHFFFAOYSA-N 470.547 3.745 0 1 JHAF COc1ccc([C@@H]2[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c3ccccc3C(=O)N2C)cc1 2356761957 OILQJUJLILEBSB-JSKMBAMBSA-N 461.606 3.986 0 1 JHAF CC=C(CO)C(=O)OC[C@H](CC=Cc1ccc(OC)c(OC)c1)[C@H](O)c1ccc(OC)c(OC)c1 2356767457 BQQFAOMDYVWPBU-HFZDXXHNSA-N 486.561 3.956 0 1 JHAF COc1cc(CC[C@@H](O)CC(=O)[C@H](CC2=CCN=C2)Cc2ccc(O)c(OC)c2)ccc1O 2356815972 CXGSJYGSQOLVMN-LEWJYISDSA-N 453.535 3.628 0 1 JHAF CC1=C[C@@]23C(=O)[C@@H](C=C(CCCCCCCC(=O)O)[C@H](O)[C@]2(O)[C@@H]1O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 2356854129 RLRYPFZIWXJLKS-YLAKIYMESA-N 460.611 3.638 0 1 JHAF C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)CCCC5)o3)cc2)C[C@H](C)O1 6529505 LRAISWDORRHOKD-IRXDYDNUSA-N 496.589 3.666 0 3 JHAF CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccco2)C1=O 95599100 SCMYIAQWKVUWRT-IBVKSMDESA-N 474.598 3.959 0 3 JHAF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccoc2)c1OC 769913 BCDKIBSBDVLUCU-DHLKQENFSA-N 463.534 3.814 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4296802 YVDARUQYIZVSFT-PNDGYVOYSA-N 473.932 3.707 0 1 JHAF CN(C[C@@H](C(=O)O)c1ccc2c(c1)OCC2)C(=O)CC[C@@H]1CCc2cc3c(nc2C1)NCCC3 13860644 ZBPWDXMZTZUZSY-HTAPYJJXSA-N 463.578 3.587 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3ccc(OC/C=C(\C)C/C=C/C(C)(C)O)cc3O[C@H]1CO2 15263948 VXBXQMZYISYYKS-GMZUZMGRSA-N 496.556 3.970 0 1 JHAF Cc1cn([C@H]2C[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O 17249904 ROOKAEQGWFPJLG-JIMJEQGWSA-N 484.552 3.502 0 1 JHAF CC(C)(C)OC(=O)NC1CCN(CC(=O)N[C@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)CC1 29396369 FJUVJQLLOYSPKZ-DQEYMECFSA-N 496.627 3.967 0 1 JHAF CC(C)Oc1nc2ccc(C(=O)O)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 29546728 QKOFEJWFWQJZCB-UHFFFAOYSA-N 482.500 3.618 0 1 JHAF O=C1[C@@H](CC2CC2)[C@@H](O)C[C@H]1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1 72116730 KLXDWDCODDZSIF-OIBXWCBGSA-N 462.011 3.770 0 1 JHAF CC[C@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1 82066745 AGRJFBXOUUZQDC-INIZCTEOSA-N 458.563 3.940 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C 95571242 FDVAQTVKGLKQFL-GGUMNFRJSA-N 473.614 3.558 0 1 JHAF Cc1nc2ncccn2c1-c1ccnc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1 95597688 TVPQYBCDBDYFMM-UHFFFAOYSA-N 450.506 3.941 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)NC[C@H]1C 95687991 PDIDLTQAOLTXKU-XCGNWRKASA-N 458.534 3.563 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCCC1)[C@H](C)CO2 95691265 MAKKLZBPABPJBZ-GLDPYIMESA-N 487.641 3.948 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2 95891542 IBEVGECSBYGHQL-CKUXNOBLSA-N 497.567 3.507 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 95900673 MCJXNBRGFCMFNB-YALMDMJRSA-N 465.550 3.774 0 1 JHAF CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 98208324 NCXHAHGMYXETMO-QHCPKHFHSA-N 454.538 3.943 0 1 JHAF in-vitro CCCNc1cc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O 103024344 MBJKKFWBEUNIPV-SFTDATJTSA-N 489.620 3.833 0 1 JHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCCO)cc2)no1 169696207 SXUHOKFZHAUVIZ-DNQXCXABSA-N 491.544 3.695 0 1 JHAF CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)COC 208721193 XXVQENOPRYCWLK-UHFFFAOYSA-N 463.456 3.975 0 1 JHAF COc1cccc2c1[C@@H]1CCN(CCCCN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C=C[C@@H]65)[C@H]4C3=O)C[C@@H]1C2 253632927 JFLJSOJGVKQKJH-GCIPZGPYSA-N 458.602 3.656 0 1 JHAF C=COC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)OC)n3ccnc3n2)cc1 299861762 ITFYIOCJOVCBQX-UHFFFAOYSA-N 459.466 3.768 0 1 JHAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC(C)C)c(Br)cc3[nH]2)[C@H](C)O)cc1 586939975 YNZOXLBGYMSZTH-BUXKBTBVSA-N 498.399 3.522 0 1 JHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(Br)c(O)c2[nH]1 586945233 BRSPBLXVNMKONG-UHFFFAOYSA-N 454.327 3.831 0 1 JHAF O=S(=O)(Nc1cc(-c2nc3c(O)nc(S)nc3[nH]2)ccc1Cl)c1ccc(F)cc1 587171653 TTZUEQBIIUWDGB-UHFFFAOYSA-N 451.892 3.608 0 1 JHAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587341176 IQOMIQXNFUKAJU-NVQXNPDNSA-N 496.491 3.899 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@]2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342219 ZXAQIEYZNQOBJY-RGZWJVDOSA-N 457.454 3.723 0 1 JHAF C[C@@]1(c2ccc(N3CCN(CCO)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342975 IMGPSVHIXQDSTA-XCZPVHLTSA-N 476.548 3.920 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)C[C@@H]1C(=O)OC)CC2=O 587475897 NLXVOUWIACMPOB-IBVKSMDESA-N 467.518 3.880 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599893 IQWNCIRINIQXHY-GJZUVCINSA-N 462.454 3.780 0 1 JHAF O[C@H]1CN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C[C@@H]1N1CCCC1 653676036 STYSGPXOQINMPE-GOTSBHOMSA-N 463.651 3.716 0 1 JHAF CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]23NCC2(CCOCC2)c2cccc(C(F)(F)F)c23)O1 962963542 ZCHSTPBUTWMONF-PQMHHOSISA-N 499.526 3.580 0 1 JHAF O=CNC[C@@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018136 NHZYIQRHYPDLHX-YIXXDRMTSA-N 487.943 3.963 0 1 JHAF CCOC(=O)C[C@@]1(c2ccc(Br)cc2F)NC[C@H]2CC(=O)N(C)c3cccc1c32 963027053 LBPBCOAHYDDFIC-DMZKTXOQSA-N 461.331 3.838 0 1 JHAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)c2ccccc2C(=O)c2cccc(Br)c21 963491334 MEDZPUQCSIAVBX-MHECFPHRSA-N 464.315 3.898 0 1 JHAF CC(=O)N1CCN(c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(C(C)C)c3n2)CC1 1857615999 YZIHFXDSUGZLOJ-UHFFFAOYSA-N 461.492 3.707 0 1 JHAF CN1CCN(Cc2ccc(-c3cc(=NC(=O)CCN4CCCC4)c4cc(F)ccc4[nH]3)cc2)CC1 1857667865 KCBLIWOKTIEOCN-UHFFFAOYSA-N 475.612 3.635 0 1 JHAF CCN(C(=O)N1CCC(C(=O)c2ccc3c(C(=O)O)nn(C)c3c2)CC1)c1ccc(OC)cc1 1911571609 ZBYOHASAEQTYGT-UHFFFAOYSA-N 464.522 3.821 0 1 JHAF COc1cc2c(cc1OC(C)=O)C[C@H]1Cc3cc(OC)c(OC(C)=O)cc3[C@H]2[C@H]1COC(C)=O 2356446216 BJPFPZPVPIZCAE-LVARUYSCSA-N 468.502 3.594 0 1 JHAF Cc1nc(-c2ccc(N(C)C)cc2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 2356862001 UVWUWQBRBBWFRL-ACIOBRDBSA-N 493.652 3.703 0 1 JHAF O=C(C(=O)N1CCC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2o1 199718958 PCKUPHLTLVYZBG-UHFFFAOYSA-N 494.491 3.851 0 3 JHAF COc1ccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)c(OC)c1 790811 CXFHLYWCNLUDGG-VXKWHMMOSA-N 470.566 3.793 0 1 JHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4055470 MIJYUVKUIYKBGK-ISKFKSNPSA-N 469.969 3.959 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4152935 DNEMHINEYMWPHR-YGDRIEADSA-N 452.551 3.996 0 1 JHAF CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CC1)C(C)C)C(C)C 13798148 XCLSQAYUGYWMDF-BJESRGMDSA-N 467.695 3.540 0 1 JHAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15954933 CZVMUVJLJLKJRC-SHACYNPGSA-N 484.478 3.927 0 1 JHAF biogenic C[C@@H](CN1CCN(C[C@H](c2cccc(Cl)c2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1 22927929 YHDSDSYGZUMRGB-BKMJKUGQSA-N 469.073 3.765 0 1 JHAF O=C(O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 26503289 UUBAALPQXOTLGM-UBFVSLLYSA-N 459.542 3.991 0 1 JHAF CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO[N+](=O)[O-])c(F)c2)cc1 35324986 CKGUNXIOZYDUPF-UHFFFAOYSA-N 469.878 3.713 0 1 JHAF COc1cc(NC(=O)/C=C/c2cc(F)cc(F)c2F)cc(OCCN2CCC3(CC2)OCCO3)c1 45188313 MSWXWGMMTRZXSX-NSCUHMNNSA-N 492.494 3.982 0 1 JHAF CN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2cccc(Cl)c2)CC1 66251975 NNFSEINDTRROHN-XMMPIXPASA-N 475.971 3.694 0 1 JHAF CCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1SC 82197352 RRIXSGBJKMOKLY-RBBKRZOGSA-N 455.624 3.952 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95711831 VMPLIRPQBLUWLP-LFBZRNKISA-N 476.614 3.759 0 1 JHAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccnc1 95879750 TUPKZYNLOFBIBQ-DOYJQPJHSA-N 492.579 3.713 0 1 JHAF COn1c(N[C@@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1cc3cccnc3s1)CC2 113829382 XCXCZGNWPWMTRX-AWEZNQCLSA-N 495.992 3.936 0 1 JHAF COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3nc(CN(C)C)c[nH]3)c3nccnc23)c1F 115294111 XIFFUJNWCYQIBQ-UHFFFAOYSA-N 468.464 3.629 0 1 JHAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCO)ccn34)c12 117889741 DPFMSWIHNGFWRO-UHFFFAOYSA-N 470.533 3.622 0 1 JHAF CCN(CC)CCNC(=O)CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1 138130755 LUEFFYHPYBBWMU-UHFFFAOYSA-N 462.602 3.955 0 1 JHAF C[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1 148475861 ORGQVILLZOMHNL-DJJJIMSYSA-N 471.920 3.919 0 1 JHAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2[S@@](C)=O)c1 148597548 FFMQMHIJKVJOLO-XIFFEERXSA-N 467.551 3.851 0 1 JHAF N[C@@H](Cc1ccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)cc1)C(=O)O 169704112 RRPSJYRYDSYTQG-NRFANRHFSA-N 484.560 3.791 0 1 JHAF C[Si](C)(C)CNC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 170111129 GUAPIQMFJVJETJ-IBGZPJMESA-N 462.569 3.722 0 1 JHAF O=S(=O)(NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)C1CCC1 199680907 QUVGWWIFTVXFQT-UIOOFZCWSA-N 454.636 3.884 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 299887469 YXLZEXHPZKYERT-QZNHQXDQSA-N 458.599 3.741 0 1 JHAF CN(CCOc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@@H](N)CC2)S(=O)(=O)CC1CC1 473210159 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CC[C@](C)(O)[C@H]1C[C@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 4213504 QRKTXOUBZSDKCE-BZUXUOHGSA-N 451.607 3.857 0 1 JHAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cccnc4)C[C@H]2C(=O)N3)cc1 25195652 ANNAWAITOOUCIW-XXBNENTESA-N 472.570 3.826 0 1 JHAF biogenic Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NO[C@H](C)C(=O)O)cc2)cc1 28967189 WIENENPMVANVOX-CYBMUJFWSA-N 469.441 3.550 0 1 JHAF COc1ccc(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(OC)c1 29567741 FMBNUGXKRDKOQN-ZROLIBMPSA-N 475.585 3.631 0 1 JHAF CNC(=O)[C@@H]1Cc2c([nH]c3ccc(Br)cc23)C2(CCN(CCc3ccccc3)CC2)N1 45196451 QBRNJDCQVTUABQ-QFIPXVFZSA-N 481.438 3.725 0 1 JHAF CCc1cnc(-c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82167009 YFDXIWDCIGFZBD-UHFFFAOYSA-N 483.594 3.524 0 1 JHAF COc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccc(F)cc2)c(OC)c1 82190962 NKPOLSRTDOXPEG-UHFFFAOYSA-N 491.523 3.590 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C 95689210 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Cc1ccc(S(=O)(=O)N2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587608380 QIRNKLSRVNDONI-JOCHJYFZSA-N 465.527 3.886 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)C(F)(F)F)/C2=C\N(C)C)N1 587709067 HRMGBJZHUWWTMS-CRGRYYMFSA-N 450.274 3.515 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccccc12 587709301 KQORINKSMDJHKA-MLCYQJTMSA-N 474.248 3.886 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2c(F)cccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587721048 OISFUXKWPUDQPN-CFMSYZGJSA-N 456.258 3.776 0 1 JHAF COc1cccc(OCc2ccc(-c3nc4cc(S(=O)(=O)N5CCOCC5)ccc4[nH]3)cc2)c1 587781088 DTJAQKNELSDMFG-UHFFFAOYSA-N 479.558 3.838 0 1 JHAF COC(CNC(=O)c1[nH]c(C)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C)OC 587789768 GAEBMUKGPNUVHM-SAHAZLINSA-N 482.394 3.680 0 1 JHAF COC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587804853 CJMVGUXSWSKACU-IPQOISQHSA-N 482.346 3.955 0 1 JHAF Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@]3(CC2)CN(c2ccccc2)C(=O)O3)n1 618016930 WHZFWEZJGGLPJG-AREMUKBSSA-N 473.533 3.694 0 1 JHAF CC(C)(C)c1cc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCNC3=O)C2)[nH]n1 618018187 VUWRHZPESWFCJR-AREMUKBSSA-N 452.599 3.851 0 1 JHAF CN(C)C(=O)COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1Cl 962698557 NBIDRJUSAYTSBU-APWZRJJASA-N 474.838 3.653 0 1 JHAF COc1cc(OC)c([C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C(C)=O 962706141 WMTKHTATTCMNTG-UWJYYQICSA-N 455.404 3.927 0 1 JHAF O=C(NCc1ccco1)c1cc([C@]2(c3ccc(F)cc3)NCCc3c(C(=O)O)cccc32)c[nH]1 963136557 ZLQWMSQJGNRHFZ-SANMLTNESA-N 459.477 3.813 0 1 JHAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@]23N[C@H](C)Cc2c(OC)ccc(OC)c23)N1C(=O)OC(C)(C)C 963636135 PTZUBMVHLAHYKX-QNFXKVMUSA-N 474.598 3.784 0 1 JHAF CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(C)c1 1772576505 CSNXCDMGRSIGPF-UHFFFAOYSA-N 470.581 3.745 0 1 JHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H](Oc2cccc(C(F)(F)F)n2)C1 1772633971 DZDPAFXUWUCWBW-MRXNPFEDSA-N 453.371 3.610 0 1 JHAF Cc1nc2sc(C(=O)NC[C@H](C)c3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(F)c3)c(N)c2cc1F 1857594365 HPKDXUMDAFPRKD-VBNZEHGJSA-N 471.577 3.939 0 1 JHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5CC[C@H](C4)N5)cc3Cl)sc2n1 1857617186 SBFLCORIJCKXPR-IYBDPMFKSA-N 456.015 3.753 0 1 JHAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(C2CCCC2)CC1 1857747343 MHMRCPVBXPGVKI-UHFFFAOYSA-N 452.505 3.905 0 1 JHAF CO[C@@H](C)CN=c1[nH]c2c(s1)C=Cc1cc(Cl)ccc1[C@H]2c1cn(C)c(=O)nc1S 1857750681 CUFDODMKEDBRDK-GTNSWQLSSA-N 461.012 3.712 0 1 JHAF CC(C)=CCN(C(=O)CCN1CCN(C(=O)c2cccnc2)CC1)c1ccc2c(C)cc(=O)oc2c1 1911586400 LZFVYWZNPAGWND-UHFFFAOYSA-N 488.588 3.644 0 1 JHAF CC=C(C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@@H](O)[C@@H]1O 2356337654 ZJDFOCVQLXHEEJ-QVLZEZRMSA-N 450.616 3.835 0 1 JHAF C[C@@H]1C[C@]2(OC(=O)C=Cc3ccccc3)C(=O)[C@]3(C)C=CC(C)(C)[C@H](O)CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1O 2356492039 VPZJZJOMKFIJRS-SSUIFAIWSA-N 482.617 3.692 0 1 JHAF COC1=CCCCC=CC(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@H]1O 2356716692 VAIINXRCSKBTKZ-KVQHCOEKSA-N 489.609 3.540 0 1 JHAF CCNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4cccc(-c5ccc6c(c5)OCO6)c4c3CCN2C[C@H]1[C@H](C)O 203467352 UZWUZOIPKCNGAF-NQCBNZPSSA-N 490.604 3.893 0 3 JHAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4210008 IJMKPDNSWKQTPM-SYYKKAFVSA-N 455.942 3.615 0 1 JHAF CNC(=O)CN1CCc2c(c3c(O)cc([C@@H](C)CCCc4ccc(F)cc4)cc3oc2=O)C1 13455719 JSKOLLYLFSHEOS-INIZCTEOSA-N 452.526 3.868 0 1 JHAF O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3ccc(Oc4ccccc4)cc3)C2=O)c2cc(Cl)ccc21 14976658 KWYXKZZDLCISSC-AREMUKBSSA-N 490.899 3.760 0 1 JHAF CC1(C)O[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@]3(C)[C@H](OC(=O)c3ccccc3)[C@@H]2O1 15205372 HCFCPKSQIIJGDM-VQMRMFJISA-N 482.529 3.882 0 1 JHAF Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 15672532 IFJKNDPMCIGMNP-KSZLIROESA-N 456.612 3.699 0 1 JHAF biogenic CCCOCCCN1CC(=O)N2[C@@H](c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771844 CBLHWPXNJORLJU-GJZUVCINSA-N 491.588 3.687 0 1 JHAF biogenic Cc1nc(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)o1 27719385 SEYJVIVXNXMXPF-UHFFFAOYSA-N 475.530 3.501 0 1 JHAF CCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2OC)c1 45195159 JYVYRGYQRWRUCU-IZZNHLLZSA-N 462.590 3.976 0 1 JHAF CN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)[C@@H]1CCOC1 71317441 LIVRZEBOZTZRGY-KURKYZTESA-N 467.488 3.614 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1 82190783 XWCBIWHNJMNPOS-ITZVVWHKSA-N 450.579 3.507 0 1 JHAF C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4cccc(OC)c4)c3)c3c(N)ncnc32)C1 95573869 GQGITJDQUMLZBE-HXUWFJFHSA-N 497.559 3.686 0 1 JHAF Cc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)nc2)ccc1CN1CCN[C@@H](C)C1 95598476 KONOODNIXTZVKZ-SFHVURJKSA-N 454.571 3.791 0 1 JHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95866208 QMDNDJCCBDKKQB-ARNLJNQMSA-N 463.484 3.835 0 1 JHAF O=C1N[C@]2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 103173468 KZTDHZBRVIVNTG-DEOSSOPVSA-N 472.511 3.611 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104198583 IEZPLKZDFKLBFH-UKILVPOCSA-N 485.028 3.584 0 1 JHAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3cccs3)[C@@H]2c2ccc(C)o2)nc1C 105430647 FWNMBCMJGUTZBQ-CABCVRRESA-N 458.517 3.747 0 1 JHAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(O[C@@H]4COCC[C@@H]4O)ccc3Cl)nnc12 145784456 FZVXQWCWZWVXAE-VQTJNVASSA-N 451.914 3.707 0 1 JHAF Cc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N(C)C3CCOCC3)n2n1 150025404 XJHYZPHNGDXRJW-QGZVFWFLSA-N 461.545 3.811 0 1 JHAF COc1cc(C(C)C)c(Oc2cnc(NC(=O)c3cnc[nH]3)nc2N)cc1I 150245348 LCFVKSOIUDHPPW-UHFFFAOYSA-N 494.293 3.563 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5cc(O)ccc5O4)ccc3O[C@@H]2CO)ccc1O 169356436 DYIHXTNZKXTOCN-SDUSCBPUSA-N 450.443 3.686 0 1 JHAF CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(OC(F)F)cc2)CC3)n1 169702307 SXALUXHTCNSKEQ-UHFFFAOYSA-N 480.523 3.746 0 1 JHAF COCC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 220707255 XAYFQGTYMRMPAS-NRFANRHFSA-N 495.919 3.963 0 1 JHAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H](CO)C3)cc2F)cc1F 224672217 MQWZZBFDDHHYHE-OAHLLOKOSA-N 459.518 3.669 0 1 JHAF CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3)csc12)C1CCN(C(=O)C2CC2)CC1 299830727 PIEBXQFMLGGJQI-UHFFFAOYSA-N 470.620 3.599 0 1 JHAF COc1cncc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 586925370 DYEGHDNFYHRGLJ-UHFFFAOYSA-N 472.567 3.807 0 1 JHAF Nc1ncnc2[nH]c([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587011374 RJSIGHFQCOFEQS-XAGQBXOQSA-N 477.950 3.565 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2c1 587033987 DDNAMDJNYPUXMP-UHFFFAOYSA-N 482.587 3.853 0 1 JHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2c(Br)cnc(Br)c2[nH]1 587203375 ORPFLULMIDCWET-NSHDSACASA-N 498.131 3.925 0 1 JHAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(C)C 587586824 JXLDVKRESPPKSQ-CNDUHNDJSA-N 483.517 3.911 0 1 JHAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C[S@](=O)CC(=O)O 587608460 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C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3cc(O)ccc3F)n2)C[C@@H](N)[C@@H]1O 139618381 ZWERZKRFVLXPIK-APWSAUDXSA-N 454.477 3.581 0 1 JHAF CN1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(Cl)cc3F)n2)CC1 145850027 HUEBTHKQODQSON-UHFFFAOYSA-N 453.909 3.769 0 1 JHAF COc1cc(C)cc2cc(-c3c(COC4CCC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12 207345783 GEMHNNGOAKEHGC-UHFFFAOYSA-N 492.649 3.985 0 1 JHAF C[C@@H]1CN(C(=O)c2ccc(Cl)cc2-n2nccn2)[C@H](Cc2cccc(-c3ncccn3)c2)CO1 222088100 JOAYSRXNJHJJBL-DYESRHJHSA-N 474.952 3.850 0 1 JHAF CCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@H](CCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 253695026 CTUPPWQYDNGORK-PRSXWWNVSA-N 470.647 3.550 0 1 JHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CNC)CC1 261165391 RUIZXJJVDUVXLK-SHTZXODSSA-N 458.559 3.590 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3ccccc3F)n2)CC1 299879049 KEJHSCWVKYROOQ-ANNUPHGVSA-N 479.600 3.752 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@H]3C(=O)N[C@H](C)CO)ccc2c1 299882736 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NHSAUUMTPRBNJJ-UHFFFAOYSA-N 451.861 3.711 0 1 JHAF Cc1cc2c(NC(=O)/C=C/CN(C)C)cccc2n1-c1nc2c(c(=NCc3ccccc3)[nH]1)COCC2 1857571876 JBZCPETVIKVWMV-MDWZMJQESA-N 496.615 3.892 0 1 JHAF O=S(=O)(c1cncc2ccccc12)N1CC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1 1857768048 UBJZOEGGDIOBGH-FQEVSTJZSA-N 493.658 3.820 0 1 JHAF COc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccccc1 9260817 QMIMCZKYIRJSNV-JOCHJYFZSA-N 485.587 3.607 0 3 JHAF CC[C@H](C)Sc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 36386554 OQCUFGCZPKRHNI-DRWADIHUSA-N 466.603 3.607 0 3 JHAF CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C 61946973 XENPMJNNCSCQPC-CTFOTTMXSA-N 490.604 3.572 0 3 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccccc3)c(OC)c1)N[C@@]2(CC(C)C)C(=O)OC 61959795 PFXBXLNDSSQGPT-DVAKJLRASA-N 464.562 3.586 0 3 JHAF CCC(=O)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2cccc(OC)c2)cc1 95796921 TWFLBCPNUFYLDA-OYHZZYGJSA-N 453.579 3.887 0 3 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)[C@H](C)CC)cc1 4044507 VBJAOFDWDXJIAS-UTAGYXNQSA-N 453.583 3.766 0 1 JHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049753 WQWOWVKLVNVAHR-RBBKRZOGSA-N 488.357 3.809 0 1 JHAF CCCCCCNC(=O)c1ncc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1 6745806 OWUBZQNYYJEHEA-UHFFFAOYSA-N 463.504 3.768 0 1 JHAF CC(C)c1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1 27420796 YENFXTHFLMOIAQ-NQIIRXRSSA-N 450.514 3.623 0 1 JHAF CC1=C(C(=O)OCCO[N+](=O)[O-])[C@@H](c2ccccc2C(F)(F)F)C(C(=O)OC(C)C)=C(C)N1 31861372 JSLJMTKGMNOXIC-GOSISDBHSA-N 472.416 3.643 0 1 JHAF COC(=O)/C1=C\[C@H]2[C@@H](C[C@H](OC(=O)/C=C\c3cn(C)cn3)[C@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@@H]2C(C)C 33834547 VHZOZCRALQEBDG-YTEIWJNSSA-N 496.604 3.737 0 1 JHAF O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)NCCN2CCOCC2)c(F)c1 49067491 DYVQIUJPPVRSQK-UHFFFAOYSA-N 454.424 3.551 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCC(C)(C)N(C)C)co2)cc1 82074586 OBYRIEWDSGNYTL-HSZRJFAPSA-N 479.577 3.849 0 1 JHAF COCCCNc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143215 RYGPEIKDCGKPKF-APWZRJJASA-N 472.586 3.926 0 1 JHAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 82180832 PXGMTFIYNMAREG-IRLDBZIGSA-N 473.614 3.800 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CN(C(=O)C2CCCCC2)C1 95660943 SRDBQTICXLBFRB-OAQYLSRUSA-N 480.634 3.843 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@@H](C)CO2 95690618 DCHCVUMEJAAHBI-RLSLOFABSA-N 497.640 3.619 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1 95699316 FTRFRFNKJBJFOV-LLJLJFOGSA-N 498.599 3.692 0 1 JHAF CCCN(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95709364 QZFJDHDBBHYKPX-IXFSTUDKSA-N 464.603 3.603 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CCN(C(=O)c2cccnc2)CC1 95865676 YVFBGODAWLFCAT-RUZDIDTESA-N 497.599 3.690 0 1 JHAF COc1ccccc1-c1ccc([C@@H]2[C@H]3CN(C(=O)c4cccnc4)CCCCN3[C@H]2CO)cc1 95877135 KAWIPUFCWVTOPB-CMTIAEDTSA-N 457.574 3.822 0 1 JHAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1 95888242 XYCXFGCSUUFQGN-CBQOVEMMSA-N 467.522 3.583 0 1 JHAF Cc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)NC(C)C)cc4C(=O)N3C)O2)c1 95891762 KJWDYJCWGYECKC-JCTONOIOSA-N 494.592 3.934 0 1 JHAF COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO 95908098 LKEGCTOXJZIPLV-VMRPVKRXSA-N 494.375 3.515 0 1 JHAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCc1ccsc1 101037719 MDRVZOZKBDFRFI-UHFFFAOYSA-N 451.529 3.572 0 1 JHAF Cc1nc(N2CCN(C)CC2)c2nc(-c3cccc(C(F)(F)F)c3)n(C3CCOCC3)c2n1 103243478 QFBNEIJWBNUUNM-UHFFFAOYSA-N 460.504 3.924 0 1 JHAF CC(C)[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ncccn2)c2n1CCOC2)c1ccc(F)cc1 146147617 RPKSJSNOLFUXNT-OPAMFIHVSA-N 465.529 3.566 0 1 JHAF C[C@H](c1ccccc1)n1c(=O)c(-c2ccccc2)cc2c(O)c(C(=O)NCCC(=O)O)ncc21 169711052 HYZFWYRYCBMHMJ-MRXNPFEDSA-N 457.486 3.583 0 1 JHAF Cc1cnc(OC2CCNCC2)c(-c2nccc3cc(S(=O)(=O)Nc4nccs4)ccc23)c1 225086830 RSLNECSMIFIDSA-UHFFFAOYSA-N 481.603 3.993 0 1 JHAF C[C@H]1C[C@@]2(Cc3ccc(NC(=O)C(C)(C)F)cc3[C@]23NC(=N)N(CC(C)(C)F)C3=O)C[C@@H](C)[C@@H]1O 473198591 QGNLVVVISIGVRU-YWJGKWKQSA-N 490.595 3.653 0 1 JHAF O=C(O)c1cc(Br)cc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12 587148738 KYEYKOAPESZRIN-SNVBAGLBSA-N 450.239 3.818 0 1 JHAF Cc1nc(NC(=O)CCC(=O)O)sc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587853150 PFAVNWVHAYVPFX-HOGDKLEQSA-N 470.364 3.954 0 1 JHAF COC(=O)[C@@H](C)N[P@](=O)(OCCN(C)c1cc(=O)oc2c(C)cccc12)Oc1ccccc1 653695815 NZFMSNFOSFUDFH-JSRFKQPZSA-N 474.450 3.892 0 1 JHAF CC(=O)c1ccc2c(c1)[C@H](c1ccc(-n3cncn3)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638117 RXNUHUCOXSNCPU-VXKWHMMOSA-N 462.506 3.806 0 1 JHAF O=C(O)c1cccc2c1CCN[C@]2(CSc1nccc(-c2cnccn2)n1)c1ccc(F)cc1 963146466 NHWGCTHLGVIRPQ-RUZDIDTESA-N 473.533 3.953 0 1 JHAF COc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1F 963215566 BEODUJVIGLCNQY-ZYLNGJIFSA-N 485.519 3.553 0 1 JHAF CN1CCc2c(Br)cccc2[C@@]1(c1csc(N2CCNCC2)n1)C(F)(F)F 963279635 HXTIIIMDCJZNGO-QGZVFWFLSA-N 461.351 3.609 0 1 JHAF COc1cccc([C@@]2(c3c[nH]c(C(=O)NCCCN(C)C)c3)NCCc3cccc(Cl)c32)c1 963390816 MYBJBUQHOSNZEE-SANMLTNESA-N 467.013 3.796 0 1 JHAF C=CC(=O)Nc1cccc(Oc2cccc(=Nc3ccc(N4CCN(C)CC4)cc3OC)[nH]2)c1 1857608105 SCUMUQJWOMCQLE-UHFFFAOYSA-N 459.550 3.924 0 1 JHAF CNCCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)C[C@@H]3C(C)(C)[C@H](OC(=O)CC(C)(C)O)CC[C@]32C)[C@H]1C 2356470506 CWEOPNAABDJTEA-OTKNGFAMSA-N 491.669 3.826 0 1 JHAF CC(=O)OC(C)(C)[C@H]1CC[C@@](C)([C@H](O)COc2ccc(CCNC(=O)c3ccccc3)cc2)O1 5850307 GFABGVSRKCKLKA-OASJLCFRSA-N 469.578 3.678 0 1 JHAF in-vitro COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CN2 22933259 MNYRTHFYWWGGTK-WDAWEKNVSA-N 462.594 3.570 0 1 JHAF CN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)C[C@H](O)c1ccco1 28822510 AFWYIULLWDEERO-FQEVSTJZSA-N 485.993 3.942 0 1 JHAF O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCN(CCO)CC3)c2c1 45367874 OYQLHJVCDCLZDL-UHFFFAOYSA-N 479.577 3.784 0 1 JHAF C[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)c3ncc(-c4ccncc4)s3)cc2)n1 49034647 LPHHXFSRUCGFTI-INIZCTEOSA-N 498.572 3.893 0 1 JHAF CC(C)(CNC(=O)n1cccc1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64560530 KSZRMQOUHDNLBY-UHFFFAOYSA-N 454.527 3.867 0 1 JHAF CCCCOC(=O)COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(CC)n1 82071844 YLGZUOSUKMVUTC-SFHVURJKSA-N 464.609 3.624 0 1 JHAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82119739 BYFGAEUTHHRGTH-OAQYLSRUSA-N 491.636 3.932 0 1 JHAF CC(=O)NCCNC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccccc1 82133681 CPSMNEZDDLQSFE-UHFFFAOYSA-N 457.456 3.640 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)cc1 95874697 TZPADAHRXAHUNQ-NHKHRBQYSA-N 484.644 3.875 0 1 JHAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 95899321 CDZUWCVESLROKX-IQKBUIRBSA-N 483.540 3.913 0 1 JHAF COCc1ccccc1-c1cccc2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nn12 96169742 YLFIYUBRMLINKW-UHFFFAOYSA-N 484.604 3.775 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104198586 IEZPLKZDFKLBFH-ZCYQVOJMSA-N 485.028 3.584 0 1 JHAF C[C@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C[C@@H](C)N1 118398234 HBFVIZODUVVXJR-QEEYODRMSA-N 455.513 3.563 0 1 JHAF COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)c1ccc(Br)cc1)C2 141502754 VHUMICSTDRYDRN-LTMIRXACSA-N 456.336 3.823 0 1 JHAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@H]1c1cccnc1OCCO 169695289 FOHBSWBGONDZEW-SFTDATJTSA-N 462.502 3.601 0 1 JHAF O=C(O)C/C=C/[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]23 205220828 IFPLDNUNKSYQGL-SDNKUWRMSA-N 472.529 3.600 0 1 JHAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 299887866 ZOGKSMXOJSUYQB-NBMKCTEBSA-N 480.605 3.515 0 1 JHAF CN(C)C(=O)c1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587006793 SBUPAGUKTLUZHD-UHFFFAOYSA-N 451.324 3.904 0 1 JHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(CN4CCOCC4)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240037 PWTNWUHRCQBYKP-OFUUFJSKSA-N 470.614 3.950 0 1 JHAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCCN4CCOCC4)c(Br)c1)[C@@H](C2)C3=O 587412013 GPNOEBTXUIBBNP-SBUREZEXSA-N 474.351 3.657 0 1 JHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)NCc4ccc(F)cc4)cc1)[C@@H](C2)C3=O 587428997 QQPACXFCYHUSOS-SQJMNOBHSA-N 467.518 3.976 0 1 JHAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(N)=O 587694718 QHLAQUPPGUYFBS-LZVRBXCZSA-N 457.727 3.738 0 1 JHAF CCOC(=O)[C@]1(CC(=O)c2ccc(F)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714811 VVSYORXHUNFNBO-DYESRHJHSA-N 471.378 3.614 0 1 JHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cnc3cc(Br)ccn23)N1 962715834 PMUWVWLBGUERGL-CJNGLKHVSA-N 458.209 3.943 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ccc(Br)nc1 963151108 RAPJFYJOOPIKBO-XIKOKIGWSA-N 454.346 3.811 0 1 JHAF Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc(-c2ccc(Cl)cc2)cs1 1772613142 NGMCICWLYLXNTM-MRXNPFEDSA-N 473.002 3.627 0 1 JHAF Cc1ccncc1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl 1772627826 LPWDFVYFZXHIDJ-UHFFFAOYSA-N 478.405 3.969 0 1 JHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2cccc(C(F)(F)F)n2)C1 1772633967 DZDPAFXUWUCWBW-INIZCTEOSA-N 453.371 3.610 0 1 JHAF COC[C@H]1Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2O[C@H]1c1ccc(O)c(OC)c1 1857596803 URDRLQJCUDHLDA-BWKNWUBXSA-N 494.452 3.819 0 1 JHAF C[C@H]1C[C@@H](C)CN(c2ncc(Cl)c(=Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)[nH]2)C1 1857597089 SZOQWJDRAIBTQM-IYBDPMFKSA-N 473.021 3.592 0 1 JHAF CCCCC[C@@H](C(=O)NCNC(=O)c1cc(C(=O)O)cc(-c2ccccc2)c1)[C@@H](CC)N(O)C=O 1857604741 FURGAXLPHVAPPJ-DHIUTWEWSA-N 483.565 3.678 0 1 JHAF CC[C@H](Nc1c(-c2nc3cc(N4CCOCC4)c(C)cc3[nH]2)c(O)nc2cn(C)nc12)c1ncccn1 1857607669 AXUOMYZODFGYOS-INIZCTEOSA-N 499.579 3.715 0 1 JHAF CC1=C(C)C(=O)O[C@H]([C@H](CO)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356573002 WJIFGCPZQNCQCO-UOQCAWQWSA-N 474.638 3.561 0 1 JHAF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 788665 OBWCOZYRZIRKGY-WZONZLPQSA-N 499.398 3.942 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Br)cc1N1CCNCC1 27654568 RPKLCSFXSWUCLJ-UHFFFAOYSA-N 495.226 3.975 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)s2)CC1 28361497 HBYKTDPONPUZPO-UHFFFAOYSA-N 499.418 3.694 0 1 JHAF COc1cc(C(=O)c2cccc(NC(=O)[C@@H]3CS[C@@H](c4cccnc4)N3)c2)cc(OC)c1OC 36331920 IXHPJPFGFGYBPD-DFBJGRDBSA-N 479.558 3.681 0 1 JHAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(I)cc2)cc1 38803818 GRGQLLRCYOLDKO-UHFFFAOYSA-N 493.248 3.810 0 1 JHAF NS(=O)(=O)c1ccc(NC(=O)COC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1 48998323 HBDRPGIVGNPAHP-UHFFFAOYSA-N 492.768 3.822 0 1 JHAF CN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2cccc(Cl)c2)CC1 66251976 NNFSEINDTRROHN-DEOSSOPVSA-N 475.971 3.694 0 1 JHAF CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 82180379 XXJWOKKCWKCWJK-UGKGYDQZSA-N 474.646 3.571 0 1 JHAF COc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(C3CCC3)nn4CC(F)(F)F)C2)cc1OC 82196018 RNINZTYRGPCIIV-UHFFFAOYSA-N 490.482 3.770 0 1 JHAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@H](c1ccccc1)CN2 82209981 ODOPMMVJQUWPPO-QFIPXVFZSA-N 458.562 3.982 0 1 JHAF CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(C(C)(C)C)ccc3n2)CC1 95573076 RFCOKHJVCFRICV-UHFFFAOYSA-N 494.599 3.728 0 1 JHAF COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1 95584463 LOPOBSJDASSEKN-UHFFFAOYSA-N 474.844 3.500 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1 95701205 CPSWWOQVYUKLHV-JXQFQVJHSA-N 463.578 3.641 0 1 JHAF O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95873466 PPRIPOGZPUMIQS-GTNKKZTPSA-N 459.565 3.882 0 1 JHAF COC(=O)c1ccc([C@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2Cc2ccncc2)cc1 100277211 LJSVXWVJXUZYAZ-GOTSBHOMSA-N 468.465 3.766 0 1 JHAF N[C@H]1CCCC[C@H]1NC(=O)c1c2c(c3c4c(ncnc14)[C@H]1C=CC=C[C@H]1C3=O)N[C@@H]1CCCC[C@H]1N2 100852784 ORPDMRSRFMGQCB-PKRLLGJHSA-N 484.604 3.800 0 1 JHAF CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O 103193815 UDVWINCUTBQVAY-LJQANCHMSA-N 460.452 3.944 0 1 JHAF CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 104416254 PIBHMBMTEBTZSI-UGKGYDQZSA-N 490.714 3.736 0 1 JHAF COc1cc([C@@H]2CCN(C)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1 114009638 UCTWYFYOCSCLBN-CVDCTZTESA-N 459.550 3.937 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1 144653312 RGCLCQZLVUNQPT-OAHLLOKOSA-N 478.446 3.682 0 1 JHAF CCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291586 POWFXANMMZEXFC-HZUJVAHNSA-N 452.356 3.887 0 1 JHAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](Cc3ccccc3)C2)CC1 169700325 CMNUTMGZWWJSLW-VSKRKVRLSA-N 467.639 3.847 0 1 JHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(CN4CCOCC4)c3)c2)c2cncnc21 169707825 YJWUPJUHTIPNME-UHFFFAOYSA-N 498.587 3.652 0 1 JHAF CC(C)N1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1 201224326 ATHCKLTWBPRHJY-HSZRJFAPSA-N 454.368 3.920 0 1 JHAF Cc1nc(-c2cn3c(n2)-c2cc([C@H](C)N4CCN(C(C)(C)C)CC4)ncc2OCC3)n(C(C)C)n1 204429805 DKDCWBXTCFPFMR-SFHVURJKSA-N 478.645 3.962 0 1 JHAF COCc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(N)c3nnc(C)n3c1)C2=O 261166391 SAJVWIFFPNLZRK-HXUWFJFHSA-N 463.929 3.701 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)C(C)C)cc1 586932555 GTGGQUCZGYOIPD-SFHVURJKSA-N 484.500 3.773 0 1 JHAF COC(=O)c1cc2[nH]c([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2cc1OC 587106347 AGLXWIRTFGDDEN-MRXNPFEDSA-N 483.468 3.903 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(NC(N)=O)cc5)nc4c3)cc2)CC1 587243465 MBEBCYMXJLLTIT-UHFFFAOYSA-N 483.576 3.720 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C[C@@](O)(c2nccn2C)C(F)(F)F)N1 587709086 HWILSVOOVQKKDP-FDOKIQAASA-N 450.274 3.911 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587754170 CZGZJRONVWDPHE-ZLOXQWCVSA-N 473.342 3.990 0 1 JHAF C[C@H]1CCc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2N1C(=O)c1ccc(O)cc1O 653685708 MMLLULKUDKWCNR-KRWDZBQOSA-N 495.576 3.772 0 1 JHAF CN1C(=O)C2=C(Nc3ccccc3)NN(CCc3ccc(C(F)(F)F)cc3)[C@@H]2N2C1=N[C@@H]1CCC[C@@H]12 653689991 LYYXKHZUXMFJFA-ZRCGQRJVSA-N 496.537 3.783 0 1 JHAF COC(=O)[C@@H](C)N[P@@](=O)(OCCN(C)c1cc(=O)oc2ccccc12)Oc1ccccc1 653695783 HHVRDTGLNPIINL-HEJPQYQCSA-N 460.423 3.584 0 1 JHAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1ccncn1 653730479 IVXOADYRPYSQPC-OXJNMPFZSA-N 489.571 3.984 0 1 JHAF CCOc1cccc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962712015 TVOKUDXKUXNPAZ-RXVVDRJESA-N 455.404 3.951 0 1 JHAF CC(=O)Oc1ccccc1[C@]1(c2cncc(Br)c2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963527781 QSBKVPYSGMQRRO-RDPSFJRHSA-N 497.345 3.674 0 1 JHAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@H]3CCC[C@@H](O)C3)c2n1 1772644209 BXKIPOGUQCAVMR-NKWVEPMBSA-N 454.095 3.523 0 1 JHAF N=c1nc2cc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc6c(c5)OCO6)CC4)cc3)ccc2c[nH]1 1857749025 PZRHVBOBWUZFQZ-UHFFFAOYSA-N 467.485 3.795 0 1 JHAF CC1=C[C@@]23C(=O)[C@@H](C=C(CCCCCCCC(=O)O)[C@H](O)[C@]2(O)[C@@H]1O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 2356854127 RLRYPFZIWXJLKS-NDGJLPHLSA-N 460.611 3.638 0 1 JHAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4296598 OGUUQGUVSMOTRF-LADGPHEKSA-N 485.968 3.578 0 1 JHAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)CO)CC1 6745711 PIXGREVHVGOWSM-UHFFFAOYSA-N 460.893 3.537 0 1 JHAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13473812 PKDJRCHTOQRDKK-ZAJAUZIHSA-N 491.496 3.932 0 1 JHAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](c1ccc(F)cc1)O2 14966306 ZUQMZSORYMKWIZ-OAQYLSRUSA-N 451.502 3.513 0 1 JHAF COc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12 28394535 OJXPLQHNSXCXEB-FQEVSTJZSA-N 471.604 3.905 0 1 JHAF COc1ccc(Cl)cc1N1CCN(CCN2C(=O)[C@H]3Sc4ccccc4[C@H]3N=C2C)CC1 40939571 GXIHDCBHBVUTQG-PKTZIBPZSA-N 471.026 3.947 0 1 JHAF COc1ccc2cc3[n+](cc2c1OCCC[n+]1ccc(N(C)C)cc1)CCc1cc2c(cc1-3)OCO2 40979815 IMRJZRQMCJLACV-UHFFFAOYSA-N 485.584 3.910 0 1 JHAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCC(=O)N1CCOCC1 64513626 SIJIFCUJBHXSES-UHFFFAOYSA-N 483.569 3.680 0 1 JHAF CC[C@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82208033 SIQDSHKJGMNMLO-KRWDZBQOSA-N 478.446 3.912 0 1 JHAF COc1ccc2c(c1)c(C)c(C[C@@H](C)C(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1 95584599 MIVOEOBSMBLJAZ-CYBMUJFWSA-N 462.955 3.555 0 1 JHAF O=C(C[C@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675410 OVKJLPKMZNQLNH-ZNZIZOMTSA-N 479.621 3.583 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccccc3)c2O[C@H]1CN(C)CC1CC1 95835342 ZLXXAXIPEZQCHF-GLDPYIMESA-N 480.609 3.893 0 1 JHAF CCN(CC)C(=O)CN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21 100940846 JVKQWVQXHHYENF-VWLOTQADSA-N 499.571 3.757 0 1 JHAF CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(O)cc12 148157336 ZKAHFQUAKSWTPE-VFNWGFHPSA-N 489.906 3.597 0 1 JHAF COc1cc([C@@H]2NC(=O)N=C(C)[C@@H]2C(=O)O)ccc1OCCOc1cc(C)nc2ccccc12 169720006 COGQMHZMBKQAIC-GOTSBHOMSA-N 463.490 3.936 0 1 JHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)N3CCNCC3)no2)cc1C#N 202704503 HTSHHNZVFQDSQP-JOCHJYFZSA-N 472.549 3.665 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1 205116469 QIPOCTKKPFARPZ-UHFFFAOYSA-N 476.439 3.920 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2cccc4ccc(F)cc24)C3=O)cn1 221564661 VMIYUYCIZGRXRV-HYBUGGRVSA-N 458.493 3.701 0 1 JHAF COc1cc(-c2cnn(C)c2C)ccc1Nc1ncc2ccnc(N3CCC4(COC4)C3)c2n1 223686019 BGKIQPZNBKWSPB-UHFFFAOYSA-N 457.538 3.713 0 1 JHAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3ncc(F)cn3)n1C2 226111102 PGNGAKNDIHFQII-GXFFZTMASA-N 452.799 3.906 0 1 JHAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 253650607 FXIKEQHJAWANRF-UPVQGACJSA-N 458.942 3.945 0 1 JHAF 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 299813078 ANNNOIZFDGPVNC-GLFOLUCHSA-N 474.594 3.717 0 1 JHAF C=COC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)OC)nc3nccn23)cc1 299871174 XZACQGDBORLPQD-UHFFFAOYSA-N 459.466 3.768 0 1 JHAF COc1ccc(-c2nnc(-c3ccc4nc(COc5ccc(S(N)(=O)=O)cc5C)[nH]c4c3)o2)cc1 586929450 DAEYWIFANSWNAO-UHFFFAOYSA-N 491.529 3.823 0 1 JHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(C)c(F)cc3[nH]2)cc1 586933751 VMCMUKGJWRVQSO-UHFFFAOYSA-N 466.494 3.755 0 1 JHAF COc1ccc(-c2nnc(-c3ccc4nc([C@@](C)(N)c5ccc(S(=O)(=O)O)cc5)[nH]c4c3)o2)cc1 586957550 BAKRMZLJENVFHC-DEOSSOPVSA-N 491.529 3.757 0 1 JHAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)n1 587392225 RYDOPUYYCHZMLL-HHHXNRCGSA-N 491.544 3.996 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCN(C)CC3)c(OC)c1)CC2=O 587474889 KTJVQYVARFTCMB-DEOSSOPVSA-N 454.567 3.686 0 1 JHAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)CC2=O 587483912 GNDXYDYCYFHZFH-IBGZPJMESA-N 454.342 3.635 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CSCC(=O)Nc1ccccc1 587870182 XQVUUDSADSKVBA-UHFFFAOYSA-N 450.442 3.985 0 1 JHAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1cccnn1 653730554 RPAZQDWESIXCRX-JXFKEZNVSA-N 489.571 3.984 0 1 JHAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)c2ccccc2C(=O)c2c(N)c(Cl)c(Cl)c(N)c21 962925433 MSWXUARILCPMMA-RUZDIDTESA-N 481.383 3.842 0 1 JHAF Cc1cnc(N=c2cc[nH]c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)s1 1772595731 QTVWEPHDEMPFCD-UHFFFAOYSA-N 466.588 3.853 0 1 JHAF c1ccc(-c2ccc(-c3ccnc(N[C@@H]4CO[C@@H]5[C@@H](NCc6ccccn6)CO[C@@H]45)n3)cc2)cc1 2356321772 UGYNRVBPVZOBAS-YAOOYPAMSA-N 465.557 3.942 0 1 JHAF O=C(c1ccco1)N1CCN([C@@H](c2ccccc2Cl)c2nnnn2Cc2cccs2)CC1 20141958 AMDMGHIHEGBRRO-FQEVSTJZSA-N 468.970 3.577 0 3 JHAF COc1cc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)cc(OC)c1 790889 ZSERLVDKMVSFIN-BJKOFHAPSA-N 484.593 3.836 0 1 JHAF COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1OC 4051979 YOMNBKPNRRDNAK-FPOVZHCZSA-N 491.382 3.693 0 1 JHAF COc1ccc(CCNC(=O)c2ccc(-n3cc(NC(=O)c4cccnc4)cn3)cc2)cc1OC 12167348 AUGDTLFQIQSFPC-UHFFFAOYSA-N 471.517 3.509 0 1 JHAF CCOC(=O)CN1C(=O)[C@@H](NC(=O)N[C@@H](C)c2ccccc2)N=C(c2ccccc2)c2ccccc21 13732613 GGAUMLUJTJWGNY-AFMDSPMNSA-N 484.556 3.820 0 1 JHAF CC[C@H](c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 13978340 IAQKENGIPCFHRW-JOCHJYFZSA-N 473.577 3.992 0 1 JHAF O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccccc2)on1)N1CCN(Cc2ccccc2)CC1 20504007 AUNIVPUTWTXEAA-DQEYMECFSA-N 458.606 3.844 0 1 JHAF biogenic Cn1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccncc3)c2=O)c2ccccc21 25417501 UHDRPALPPOFTQE-QUCCMNQESA-N 453.546 3.607 0 1 JHAF biogenic CCC[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@](CCC)(NCCCC2CCCCC2)C1=O 26255923 UIIXBVIBMYKPTA-OBTVHEKISA-N 478.722 3.893 0 1 JHAF CN1C(=O)N2[C@H](c3cccnc3)SC[C@H]2[C@H]1C(=O)Nc1cccc(C(=O)c2ccccc2)c1 26662934 QHJAMINNBXQDHH-HFMPRLQTSA-N 458.543 3.801 0 1 JHAF CCCCn1c(=O)c2c(nc(C)n2S(=O)(=O)c2cccc3ccccc23)n(CCCC)c1=O 28240288 DNZJLPPPVKHACC-UHFFFAOYSA-N 468.579 3.659 0 1 JHAF O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(Cl)c1Cl 35904471 MACGYSKOHXSPKV-UHFFFAOYSA-N 479.773 3.590 0 1 JHAF COC(=O)Nc1cc2oc3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3c2cc1Br 40952496 HFUOQSPXLWRCGA-KRWDZBQOSA-N 499.339 3.914 0 1 JHAF C[C@H](NC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)c1ccccc1 45336785 KSLMYDAALVHEIH-GAQITVIRSA-N 456.542 3.628 0 1 JHAF CCCCOc1cc(F)c(-c2ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc2)cc1F 49055507 SPYWTTPKTMFRKZ-OAQYLSRUSA-N 459.426 3.542 0 1 JHAF O[C@@](Cc1cn(Cc2cc(Cl)cc(Cl)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F 84619091 UZSQHFUSQINSNW-FQEVSTJZSA-N 465.291 3.633 0 1 JHAF CC(C)[C@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)no1)C(=O)O 84712397 IYTNZHYDXCPHSE-INIZCTEOSA-N 457.874 3.873 0 1 JHAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@H]2N1C(C)=O 95666115 UYTVXGXKULYCBL-DTDPLWJBSA-N 483.568 3.697 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C 95691016 DKSPUDZDLBRLRD-CUVVAGTFSA-N 494.636 3.826 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 95702023 BCTCWMBRIVBIGV-RRQZXNHTSA-N 491.563 3.880 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 95735196 DUJQZBWFZFXOJW-AXHZCLLHSA-N 465.594 3.536 0 1 JHAF Cc1ccncc1-c1cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc2cc1C 96167752 RHGHRAGIGDLNSO-UHFFFAOYSA-N 453.550 3.835 0 1 JHAF COc1ccc(-c2c(-c3cc(OC)c4c(c3OC)OCO4)noc2N(C(C)=O)C(C)=O)cc1 103265708 NHZDESIMIWEXAB-UHFFFAOYSA-N 454.435 3.663 0 1 JHAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(Cl)cccc1Cl)C(C)C 144937198 UXSNKCGXQFHARH-JBYOLUDKSA-N 491.419 3.764 0 1 JHAF C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ncc23)c1 148416708 KYZNLJKIEFSDJR-UHFFFAOYSA-N 454.538 3.640 0 1 JHAF COCCCO[C@H]1C=C(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)C=CC1 166965053 JRJLSKJAGSYHAP-OAQYLSRUSA-N 487.560 3.587 0 1 JHAF Cc1cc(C(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)nn1C 168453211 LADFJSZRXFAION-XSYGEPLQSA-N 469.383 3.688 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C=C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169357873 MJYGWZVRAODBCA-DLFLOYDBSA-N 485.550 3.827 0 1 JHAF COCCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696378 OAYMYCUDILBVKA-GOTSBHOMSA-N 491.544 3.959 0 1 JHAF Cc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)cc2)c1 169711881 OFVGJTFZCATUSU-UHFFFAOYSA-N 493.511 3.691 0 1 JHAF O=S(=O)(CCCNCCc1c[nH]c2ccccc12)NCCNc1cccc2ccccc12 299820688 GSELCAUYUZFYSV-UHFFFAOYSA-N 450.608 3.875 0 1 JHAF CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(O)c3cc(N4CCNC(=O)C4)c(Cl)cc3n2)c1 299837287 PUFVVLHOEQWDOO-UHFFFAOYSA-N 488.375 3.518 0 1 JHAF NC(=O)C1(NO)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 299853673 OGMVNQWAILJZON-UHFFFAOYSA-N 498.374 3.592 0 1 JHAF C[C@@H]1[C@H](NC(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2F)C[C@H]2C[C@H]1C2(C)C 299879566 KWIQDRZIEYTXRE-SLJHXDNSSA-N 479.600 3.785 0 1 JHAF Cc1c[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(C(=O)OC(C)C)c4)CC3)c12 473115807 UMDIEKHQTFPTBH-UHFFFAOYSA-N 478.597 3.618 0 1 JHAF COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(-c5cccnc5)cnc43)cc2OC)cn1 473215191 BTSSYEBPODNPPC-UHFFFAOYSA-N 468.517 3.945 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(C)(C)C)nc3[nH]2)C(C)C)cc1 586938674 QLXXUJMUBKDEHM-HXUWFJFHSA-N 457.600 3.567 0 1 JHAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5[nH]c(=N)[nH]c(Cl)c-5n4)c3n2)cnn1C 587129457 KYTLJISWWIQXFK-UHFFFAOYSA-N 484.902 3.687 0 1 JHAF O=C(N[C@@H](Cc1nc2cc(Br)cc(Cl)c2[nH]1)C(=O)O)OCc1ccccc1 587203791 UKLIIPXCZYMASR-AWEZNQCLSA-N 452.692 3.901 0 1 JHAF CC(=O)[C@H](O)[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587407988 KCGLVISOTVCBIM-RBOWJBJUSA-N 471.509 3.707 0 1 JHAF COc1cc2c3c(c1)O[C@]1(C4=C(Oc5cc(O)c(C)c(O)c51)[C@H](O)Oc1ccccc14)[C@@H](C2)C3=O 587455688 PKYLBUOYNQNYMU-MVVDSVGXSA-N 472.449 3.572 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCC(=O)NC[C@H]2CCCO2)N1 587742727 MDMIDVWUZXHOBS-SWHMAYCHSA-N 477.374 3.886 0 1 JHAF CCNC(=O)COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587755103 MBOPTZCNZJHTQV-XUSGNXJCSA-N 451.336 3.735 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962642186 ODKOYMKDRPGIOI-SAYMBASOSA-N 477.605 3.970 0 1 JHAF CCOc1c(I)cc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963026904 KSGASDKCCLFDCS-RBZFPXEDSA-N 478.330 3.841 0 1 JHAF C[C@]1(c2cccc(Cl)c2)NC(=O)c2c(Cl)cc(Nc3cc(NC(=O)C4CC4)ncn3)c(=O)n21 1772631950 RZKFMYXHNVBJJV-QFIPXVFZSA-N 485.331 3.502 0 1 JHAF Cc1cc(=O)c2c(OCc3nnc(SCCN4CCOCC4)s3)c3ccoc3cc2o1 1857582545 SNCGQRMXVBYMJG-UHFFFAOYSA-N 459.549 3.702 0 1 JHAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccc(C)cc3)on2)[C@H]1NC(C)=O 1857596455 IKNGWRYKAFOSJG-QPTUXGOLSA-N 455.555 3.601 0 1 JHAF CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356298107 UFZOXQZLOJBNIC-MIZPHKNDSA-N 460.544 3.715 0 1 JHAF C[C@@H]1O[C@H](OCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356407772 KNUQGRSJUADXIR-KRMXWMODSA-N 491.581 3.772 0 1 JHAF COc1cc(CCC(=O)[C@H](O)C(=O)CCCC2CCCCC2)cc(CC2=C[C](N)NC=C2)c1O 2356827506 WPCWBQDQNJNQLX-HHHXNRCGSA-N 469.602 3.617 0 1 JHAF CCCCOCCCNC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2131214 DVCGIFMJIFRAQP-HFZDXXHNSA-N 468.598 3.551 0 1 JHAF biogenic COc1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc1OC 3831837 BYJOJJLFQJBUAV-UHFFFAOYSA-N 458.518 3.626 0 1 JHAF CCOc1ccc2nc(N3CCC[C@H](C(=O)N4CCN(c5ccccn5)CC4)C3)sc2c1 9848202 IRECCFCLGXTTOU-SFHVURJKSA-N 451.596 3.655 0 1 JHAF COc1cc([C@H]2Oc3cc(/C=C/c4cc(O)cc(O)c4)ccc3O[C@@H]2CO)cc(OC)c1O 13309392 KDMFHGGHQLUIRH-OOODPRFPSA-N 452.459 3.864 0 1 JHAF in-vitro O=C1CC[C@](CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 22927874 LMKMRFFYQLXLLE-RUZDIDTESA-N 480.480 3.795 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](/C=C\CCCc4ccccc4)(CO)C[C@H]4[C@H](C2)N(C)CC[C@]341 25997237 OESAPSZYHHYFTL-UWWPBQPMSA-N 475.629 3.893 0 1 JHAF COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)[C@H](OC(C)=O)[C@@H]3COC[C@H]32)cc(OC)c1OC 36413916 HYTRXFXLKNANPP-RVLCIERPSA-N 488.533 3.751 0 1 JHAF biogenic COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)N1CCN(C)CC1 40913438 BSZIPQOIKNNBKB-VUVXTBABSA-N 464.562 3.508 0 1 JHAF C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)[C@@H]1CCC(=O)N1)c1ccc(F)cc1 43131574 PTAINQIZEFDTHL-DJJJIMSYSA-N 495.534 3.772 0 1 JHAF CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccccc4OC)cn3)CC2)c2ccccc21 45291291 MMRFZUPMOHQKGS-UHFFFAOYSA-N 495.605 3.616 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCNCC1)c1coc(-c2ccc3ccccc3c2)n1 82080943 FYFNLTLLVNHYPW-XMMPIXPASA-N 468.557 3.658 0 1 JHAF CCCCCNc1ncnc2c1nc(-c1ccc(O)c(OC)c1)n2CCCN1CCCC1=O 82196788 GFWFSILZRUVJBH-UHFFFAOYSA-N 452.559 3.822 0 1 JHAF CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](CF)CC3)CC1)c1ccc(Cl)cc1 95576945 WWGYSLWSIAEYKJ-AZUAARDMSA-N 459.997 3.560 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C 95688427 MYURTGQUXIJGDV-RHGYRFJNSA-N 482.581 3.683 0 1 JHAF C[C@@H](Nc1c(F)ccc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116739674 BSOWFDZZSVSWTA-CYBMUJFWSA-N 475.467 3.922 0 1 JHAF C[C@H]1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)C[C@H](C)N1 118236026 AUYIFEWYWPVPCL-YZVOILCLSA-N 455.513 3.563 0 1 JHAF CCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(C)C)ncc1C(F)(F)F 169705149 FOMGHGZEFKIZIA-UHFFFAOYSA-N 453.465 3.930 0 1 JHAF COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCCCF)nc3c2)c2cnn(C)c2)cc1F 205064482 XQPBZAHAMNIOAK-QFIPXVFZSA-N 484.482 3.941 0 1 JHAF CCO[C@H]1OC[C@@H]2[C@@H](c3ccc(OC(C)=O)c(OC)c3)c3cc(OC(C)=O)c(OC)cc3C[C@H]12 238745002 XOVVANRAARCFBI-HKDRDPIHSA-N 470.518 3.868 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@@H]3C(=O)N[C@@H](C)CO)ccc2c1 299882738 QFOASWWHIREMME-IHKGIWLBSA-N 490.600 3.635 0 1 JHAF Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc(C(=O)N3CCN(CCO)CC3)ccc2[nH]1 587066135 JSIUCJLHDWZUCI-UHFFFAOYSA-N 463.969 3.733 0 1 JHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)N3CCOCC3)c(OCC)c1)CC2=O 587475440 OHQKBTNZQRPEOZ-HSZRJFAPSA-N 469.534 3.688 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNC(=O)c3[nH]c(Br)cc32)N1 587683898 PPIVBLZWWVNZGB-QPFGOUBPSA-N 457.141 3.590 0 1 JHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2C2(N1)[C@H]1C[C@H]2CN(C(=O)OCc2ccccc2)C1 962636810 OMCUVJNRAYHWCK-BZSNNMDCSA-N 476.451 3.668 0 1 JHAF O=C(C[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)c1ccc2c(c1)OCO2 962971008 RZFMGIPISDIKIN-CWTRNNRKSA-N 477.769 3.976 0 1 JHAF Nc1ncc([C@H]2CC[C@H](O)CC2)nc1-c1ccc(C(=O)NCc2cccc(Cl)n2)c(F)c1 1772571165 CKWAOFOHKBFPRQ-SAZUREKKSA-N 455.921 3.862 0 1 JHAF O=S(=O)(c1ccccc1)[C@@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCNC1 1772581785 PMVJEHRECLYKSJ-INIZCTEOSA-N 453.404 3.661 0 1 JHAF CCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(Cl)c[n+]3[O-])c2)CC1 1772586948 VFVAZWIGTDJXPJ-UHFFFAOYSA-N 458.990 3.743 0 1 JHAF O=C(NCCC1CS(=O)(=O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772608670 UQKMKNKVNMIWAB-UHFFFAOYSA-N 465.453 3.605 0 1 JHAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1 1772645665 APMKLXLBNBDHBU-GASCZTMLSA-N 462.554 3.687 0 1 JHAF COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 1857773071 ZPILMEHUVPNMAV-UHFFFAOYSA-N 458.967 3.800 0 1 JHAF NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCN(C3CCCC3)CC2)c1 1911583606 UQZAQGUYVRXAEO-UHFFFAOYSA-N 467.994 3.979 0 1 JHAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OCc1ccccc1 13657062 KBERIYGEKPLRHZ-RXVVDRJESA-N 462.550 3.789 0 3 JHAF COc1cc(Cn2c3ccc(NC(=O)NCc4ccc(F)cc4)cc3c(=O)n2C)ccc1F 61896096 MYFDLAOQJNCAMR-UHFFFAOYSA-N 452.461 3.997 0 3 JHAF C[C@H](O)[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 13802551 AMZZHMUOOCFWEG-DCFHFQCYSA-N 458.610 3.857 0 1 JHAF Oc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(Br)c(O)c3)c(O)c2)c(O)c1 14823549 WYYPBGBCYVHWJT-UHFFFAOYSA-N 453.197 3.973 0 1 JHAF biogenic CC(C)Oc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1 40936738 PYSOYVQMDHQLGQ-UHFFFAOYSA-N 455.509 3.895 0 1 JHAF CN(Cc1ccc(-n2ccnc2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 45498068 DEDFYZJNHSWMDS-UHFFFAOYSA-N 478.556 3.659 0 1 JHAF Cc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1 71318552 GHGWDSZSHZNVLE-UHFFFAOYSA-N 460.582 3.970 0 1 JHAF CCCNC(=O)N1CC2(CN(CC3CCCCC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95796781 RGJGMODALZOVRK-HSZRJFAPSA-N 468.642 3.789 0 1 JHAF CCCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO 95881678 KTCZPISMGPPISS-OIIADRAWSA-N 487.644 3.764 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2 95888921 SBSTUTGJGVEBLG-HLPIXKIESA-N 479.577 3.683 0 1 JHAF Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21 96285834 PPJWJOYOOLVOPL-UHFFFAOYSA-N 452.440 3.763 0 1 JHAF CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)C2=CC(=O)O[C@@H](c4ccoc4)[C@]2(C)CC[C@@H]13 100778302 QUTATOGBENCRSS-ULOWPEINSA-N 454.519 3.926 0 1 JHAF endogenous,in-man COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 103167041 TWSWYOBXOAKHEL-JOCHJYFZSA-N 455.511 3.846 0 1 JHAF COc1ccc(Nc2ncc(CNCc3ccccn3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113153593 QUCNGNSYMAUDBK-UHFFFAOYSA-N 453.510 3.555 0 1 JHAF COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCCC4)cc2)CC3)cc1 146761567 VFMIODZMTSQSRH-UHFFFAOYSA-N 487.604 3.556 0 1 JHAF COc1ccc2nc(NC(=O)CNC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)sc2c1 149419798 WYWHJSJAVWMJGU-OAQYLSRUSA-N 488.569 3.921 0 1 JHAF COc1c(N2CCC(=C(Cl)CN(C)C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 166618108 MIGQQFIPVAVCNF-UHFFFAOYSA-N 463.937 3.837 0 1 JHAF O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1C(=O)C(=O)N(CC2CC2)[C@H]1c1cccc2c1OCO2 169693717 OFNVSJBKBVFZFZ-OALUTQOASA-N 475.328 3.517 0 1 JHAF N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12 208097782 BFLFEMVGTZKRNG-KRWDZBQOSA-N 456.897 3.623 0 1 JHAF O=C(c1cc(F)ccc1-c1ncccn1)N1CCCO[C@H]1Cn1ccc(-c2ccc(F)cn2)n1 210619941 YZRHBGIKWQSFJJ-QFIPXVFZSA-N 462.460 3.569 0 1 JHAF COc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1 223165006 ZUARVBUFFCRJPZ-UHFFFAOYSA-N 488.588 3.762 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@@H]3O[C@@]34[C@@H]3CC=C5C=CCC(=O)[C@]5(C)[C@H]3CC[C@]24C)C1 238737924 PGIDBGZTUHBNQF-ONPFVJRJSA-N 468.590 3.560 0 1 JHAF 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 504182041 HEAXKDZPAXOEMH-GBVDIKKCSA-N 455.595 3.735 0 1 JHAF biogenic O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586945193 BCHSKUUYXMKZQE-UHFFFAOYSA-N 491.494 3.656 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CCOC)c2cc(Br)ccc21 587458885 UTZXIJXHKPZDSW-QFIPXVFZSA-N 460.324 3.961 0 1 JHAF Cn1cc(I)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587572786 WUAGIZJTVOCGGW-BEFAXECRSA-N 462.243 3.607 0 1 JHAF Cc1c(Br)cnn1CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654305 RSONXQBMEWEQOQ-UHFFFAOYSA-N 459.250 3.950 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CC(=O)OCc5ccccc5)[nH]c4c3)cc2)CC1 587782120 GNXRMAINHYKFSW-UHFFFAOYSA-N 497.599 3.849 0 1 JHAF CCOc1ccc([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587802670 SZRFFADVLDQKQR-XMHCIUCPSA-N 464.331 3.897 0 1 JHAF CCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc2ccccc21 653694215 ODAIWKAPUZIVEG-UHFFFAOYSA-N 489.551 3.866 0 1 JHAF COc1cccc([C@@]2(c3ccc(C4OCCO4)s3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962892709 DPAOABKITKNGCT-UUOWRZLLSA-N 455.507 3.832 0 1 JHAF COC(=O)c1ccc([C@@]2(C3CCNCC3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963173981 FSDGHNSEYUFKOC-MBSDFSHPSA-N 496.913 3.988 0 1 JHAF COc1ccc2c(c1OC)[C@@H](c1ccnc(C=O)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795853 KPSFTOVJKHUSTF-XMMPIXPASA-N 469.497 3.750 0 1 JHAF CS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3nc(Cl)c[nH]3)n2)C1 1772598937 RNTOOZAHKAFFCI-LBPRGKRZSA-N 465.988 3.578 0 1 JHAF CC(=O)O[C@H]1C[C@]2(C)[C@@H](OC(C)=O)C[C@H]3OC[C@H]3[C@H]2C[C@@H]2C[C@@H](OC(C)=O)C(C)=C1C2(C)C 2356347069 AUWWFUOAWWTZSF-YPZRRHTGSA-N 462.583 3.979 0 1 JHAF COc1cc2c(cc1OC)[C@H]1C[C@@H](C[C@@H]3[C@H](O)CCCN13)OC(=O)C=Cc1ccc(O)c-2c1 2356494885 VWCBHUSUACQSIV-JNHGLSHCSA-N 451.519 3.675 0 1 JHAF FC(F)(F)Oc1cccc(CN2CCC[C@H]2c2nc(C3=CN[C](N4CCOCC4)C=C3)no2)c1 2356820187 KQDIUKXQFJPENN-IBGZPJMESA-N 476.479 3.627 0 1 JHAF COc1cc(OC)c2c(C)cc(=O)oc2c1[C@H](CCN1CCOCC1)c1ccc2c(c1)OCO2 13661245 WRZAFGQFVYYPHQ-GOSISDBHSA-N 467.518 3.702 0 3 JHAF CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(N)=O)ccc2O1 758589 ZNOGZEXFKYLOPX-QHCPKHFHSA-N 477.605 3.862 0 1 JHAF COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCCCc4ccncc4)c3C)nc1-2 11786112 MWPGXEAOEMLDGM-UHFFFAOYSA-N 454.534 3.503 0 1 JHAF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)N(C)c2ccccc2)c1Br 13815591 CVPJYWMWYDMXMB-UHFFFAOYSA-N 456.343 3.884 0 1 JHAF COc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O 14697284 JRKFVXPFQQFSJD-AFMDSPMNSA-N 450.487 3.926 0 1 JHAF biogenic O=C(CCCCN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(c2ccccc2)CC1 28647036 DSKUTZVHEXQHAT-UHFFFAOYSA-N 455.046 3.977 0 1 JHAF CCCCOc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 28894335 YEGMMGVEFHOTOW-INIZCTEOSA-N 499.416 3.678 0 1 JHAF COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2 29127956 WAWMUQMTWOCWRK-AREMUKBSSA-N 497.592 3.695 0 1 JHAF C/C=C/C(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 40764285 RFMVSRWZQVBQLR-ASKCGUHFSA-N 472.534 3.946 0 1 JHAF C=C1N(CC(=O)c2ccccc2)C(=O)c2c(nc([C@@H]3CC[C@H]4NCC[C@H]43)n2CC=C(C)C)N1C 72190107 PBLJWGCWKPKYPH-BHDDXSALSA-N 459.594 3.951 0 1 JHAF investigational CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(=O)O)cc2)n1 84670224 MAQNBVXADCFFPW-QFIPXVFZSA-N 451.498 3.618 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CN(C(=O)c2cccc(F)c2)C1 95666224 SBMFYBRAFLZALC-XMMPIXPASA-N 499.542 3.899 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cccnc1 95729511 IERISQUFPFVSDP-YPCDYVTLSA-N 499.677 3.940 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1ccccn1 95729883 YSAZLHYQJMWLKK-RLSLOFABSA-N 464.610 3.786 0 1 JHAF O=C(Nc1ccccc1)N[C@@H]1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2)C1=O 101283855 SBULEIAAKOXXMV-RUZDIDTESA-N 497.555 3.511 0 1 JHAF COc1ccc(C[C@](C)(O)c2cccc3nn(CCc4ccc5ccccc5n4)c(=O)n23)cc1 147659992 ZZHRTAZEBDUIBK-MHZLTWQESA-N 454.530 3.746 0 1 JHAF CON=C1CCC(NC(=O)N2CCn3c(Cl)c(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1 148313543 WIQLXDATRYMGLT-UHFFFAOYSA-N 461.925 3.517 0 1 JHAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1 169311648 BCMWIEZDPHZBDC-UHFFFAOYSA-N 478.979 3.821 0 1 JHAF COc1cc(C)cc2cc(-c3c(CN4CCCC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12 220095411 WHBOZVVJRXLYLP-UHFFFAOYSA-N 491.665 3.511 0 1 JHAF NC1=N[C@](c2cc(NC(=O)c3nn(C(F)F)cc3Cl)cc(F)c2F)(C(F)F)[C@@H]2C[C@@H]2O1 220650118 BVHNKBRBVUXFFK-HBVUFABXSA-N 467.757 3.656 0 1 JHAF CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)C[C@@H]1C 221166533 DNPAFFFLKNOGHD-SFHVURJKSA-N 474.613 3.502 0 1 JHAF CCc1oc(=O)c(Cc2c(O)c3c(c(C(=O)[C@@H](C)CC)c2O)O[C@H](C(C)(C)O)C3)c(O)c1C 299822888 PQHOSRICBIEBDR-GTNSWQLSSA-N 460.523 3.521 0 1 JHAF O=S(=O)(Nc1ccccc1-c1nc2ccc(Br)nc2[nH]1)c1ccc2c(c1)OCCO2 586949910 GIHJULXAKKCUJF-UHFFFAOYSA-N 487.335 3.959 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586958862 IXRUZHJFIKPQLT-XGRCMKMKSA-N 488.635 3.508 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](Cc3ccc(Br)cc3)NC(C)=O)[nH]c2c1 586984141 IWZAFQDCCUSMHW-FQEVSTJZSA-N 493.427 3.776 0 1 JHAF NS(=O)(=O)c1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1 587000281 KOYVLXGZYYVICD-UHFFFAOYSA-N 458.341 3.647 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](C)N4)[nH]c2c1 587123741 JOZPVFCIWCYEHN-BZNIZROVSA-N 456.494 3.764 0 1 JHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587140469 GZYYOQBKQVIVDN-KRWDZBQOSA-N 466.922 3.752 0 1 JHAF CCS(=O)(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587170763 JCYTZFIRIOGVEJ-NRFANRHFSA-N 473.551 3.564 0 1 JHAF O=C(O)CSc1ccc2c(c1)NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369219 FOMYHAFQETUQHY-QPPBQGQZSA-N 465.458 3.915 0 1 JHAF CCOc1ccccc1S(=O)(=O)N1CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587369544 KIEKNAFCJWZUHD-HSZRJFAPSA-N 483.517 3.732 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)OCC 587480974 XBEAQSCHQDTQSL-IBVKSMDESA-N 467.518 3.880 0 1 JHAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587547311 LTMHHHXEGBLNHJ-CJFMBICVSA-N 492.871 3.712 0 1 JHAF CCOC(=O)C[C@]1(CNC(=O)OC(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587758579 YLIMRXBKXUQBJW-FKIZINRSSA-N 459.356 3.796 0 1 JHAF COc1cc([C@H]2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 653782760 SLMRXKYNFFZDRU-GOSISDBHSA-N 473.576 3.777 0 1 JHAF COc1cc2c(cc1OC)[C@](C)(c1cccc(OCC(=O)O)c1)N(C(=O)c1ccccc1N)CC2 963158786 SLGZJMAPZONFHU-MHZLTWQESA-N 476.529 3.711 0 1 JHAF COc1ccc(Cl)c2c1CCN[C@@]2(c1c[nH]c(C(=O)NCCCN(C)C)c1)c1ccccc1F 963260544 XZKFTYLAOXFOFD-SANMLTNESA-N 485.003 3.935 0 1 JHAF C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCNC 1857589725 JCAVYERIDLVMRV-UHFFFAOYSA-N 486.580 3.563 0 1 JHAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356322490 KOIFXRKVUBRIBI-FPBKQGHRSA-N 483.678 3.725 0 1 JHAF COc1cc(Cc2cccc(O)c2)c2c(c1)[C@@H](O)[C@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)CO2 2356423730 DDHQSMZJSKXUST-NLJWQWLVSA-N 464.514 3.784 0 1 JHAF CC1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccc(-n3cccn3)cc2)CC1 2356583699 DSLGDBDSDMNOOD-YZUZCNPQSA-N 452.672 3.601 0 1 JHAF COc1c(O)ccc(CCC(=O)C[C@@H](O)C[C@@H](CO)CCCO)c1-c1ccc2ccc(O)cc2c1 2356688999 USRIGGICDCGNIO-BVZFJXPGSA-N 482.573 3.950 0 1 JHAF C=CC(C)=CC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)C[C@H]3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]23C(=O)C[C@H]1C 2356747308 IHEGPSNNXNVYDQ-RGVOECDPSA-N 476.566 3.877 0 1 JHAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)c1 61903949 HYUSZONFOUGRKE-SANMLTNESA-N 480.561 3.840 0 3 JHAF CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 2492321 VXRMQFIZRHFXCH-NRFANRHFSA-N 475.655 3.528 0 1 JHAF O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)[C@H]1CCOC1 14971936 HWJLJSNGWQKGOO-PXNSSMCTSA-N 471.520 3.605 0 1 JHAF CC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1 29041122 BNWZLYBYTDGSQA-DURWQBQJSA-N 480.628 3.843 0 1 JHAF CCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1 35862868 XRKMEJDSORJVLW-HNNXBMFYSA-N 470.422 3.890 0 1 JHAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNCC3CCCC3)cc2)cc1 36349111 OBDUDEIQRJXAIR-UHFFFAOYSA-N 480.638 3.603 0 1 JHAF COC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC12CC3CC(CC(C3)C1)C2 40410574 SZCTXKIVJORGPF-KOWYSQBRSA-N 496.648 3.593 0 1 JHAF Nc1nc(N)c2c(n1)N(c1ccc(Br)cc1)c1ccc(Cl)cc1S2(=O)=O 40900538 YGAFTWHZBUDNJT-UHFFFAOYSA-N 452.721 3.673 0 1 JHAF O=C(Nc1cccc(F)c1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2)CC1 45319291 JLUACKMKAYLWAF-UHFFFAOYSA-N 456.337 3.563 0 1 JHAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc2ccccc2c1 64436731 NGQIWQZOPGEKOJ-UHFFFAOYSA-N 462.981 3.652 0 1 JHAF 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CC[C@@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 15955611 KPBNLWRXQVBBEI-MCMMXHMISA-N 498.576 3.728 0 1 JHAF biogenic COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)C4CCCCC4)C[C@@H]2C(=O)N3)cc1 25195530 RMPSDSXMIKJREM-GBXCKJPGSA-N 461.562 3.984 0 1 JHAF biogenic CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2C1=O 28525409 HFDUOBCTKDZEPL-LDYJGVLZSA-N 460.523 3.780 0 1 JHAF OCCN1CCCC[C@H]1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12 28527513 ZKPKJBOKOMILAA-IBGZPJMESA-N 481.988 3.697 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)[C@H](C)S5)CC3)c2c1 34250185 FWFZRZFZWHSMNO-GKVSMKOHSA-N 492.645 3.964 0 1 JHAF C[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@@H](C)N1 43208585 ZQBIGVHINKFVGV-HDICACEKSA-N 454.571 3.871 0 1 JHAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)CN1CCN(c2ccccn2)CC1 45371642 OULLPXCGBDZCBG-SFHVURJKSA-N 451.546 3.769 0 1 JHAF O=C(N[C@H]1CCN(CCc2ccc(O[C@H]3CCNC3)c(F)c2)C1)c1ccc(Cl)c(Cl)c1 53022840 FVQDHBYWSQJULJ-ROUUACIJSA-N 466.384 3.920 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3CC[C@H]2CN3c2ncc3ccc(F)cc3n2)c1 53230630 VLRGMTITSWMHEW-PMACEKPBSA-N 457.513 3.542 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccc(Cl)cc2)n1 82075282 FWVGEHJKCRNGTP-WOJBJXKFSA-N 497.020 3.590 0 1 JHAF CCNc1nc(N(C)CCN(C)C(=O)c2nccc3ccccc23)nc2cc(OC)c(OC)cc12 82118104 KRYOKMJLJMJBQA-UHFFFAOYSA-N 474.565 3.835 0 1 JHAF O=C(COc1ccccc1)O[C@H]1CCCC[C@H]1n1cc(CN2CCN(c3ccccc3)CC2)nn1 82150812 CUGMHYURBUNEPZ-FTJBHMTQSA-N 475.593 3.706 0 1 JHAF CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)N4CCC(O)CC4)c(Cl)c3)ncc21 87723476 FGKOFCQQLIEQOZ-UHFFFAOYSA-N 492.967 3.828 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95710404 XSIPLTIHFYCPSU-PWDATIAQSA-N 487.622 3.652 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95795612 KAFASZWAMYRSHN-OYRHQHFDSA-N 463.484 3.835 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)NC1CCCCC1 95834377 GPNIGMJXVUKVLC-DFIYOIEZSA-N 494.636 3.943 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95865990 NHJHJWUBZNMQEE-OYRHQHFDSA-N 463.484 3.835 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3C)O[C@@H]1CO2 95893176 LTDWREVRDPXYNK-WNOPAQSVSA-N 494.592 3.936 0 1 JHAF CC1(C)CN(C(=O)[C@H]2CC(=O)CC[C@H]2NC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1 96173229 RKSUSIWCNBHLHJ-OBTVHEKISA-N 483.008 3.954 0 1 JHAF O=C1CN(S(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCN1Cc1cc2c[nH]ccc-2n1 100935055 ZGNAVXDHDCDPHT-UHFFFAOYSA-N 493.035 3.991 0 1 JHAF Cc1cc(CO)ccc1C(=O)NC1C[C@H]2CC[C@H](C1)N2c1ccc(C(=O)NCc2ccccc2)cn1 103030724 KHSISLBKTZPZOL-JWQCQUIFSA-N 484.600 3.742 0 1 JHAF O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(F)cc2F)c1F)c1c[nH]c2ncncc12 115199588 BRDJQEUQMCNQMI-UHFFFAOYSA-N 450.373 3.546 0 1 JHAF COC(=O)[C@@H]1C[C@@H]2c3c(cnc4c(-c5ccc(Cl)c(O)c5)c(-c5ccncc5)nn34)C[C@H]1N2C 141013151 ORPGEMOJGKEZOC-BHIYHBOVSA-N 475.936 3.908 0 1 JHAF NS(=O)(=O)c1cccc(NC(=O)c2nc3ccccc3nc2Oc2ccccc2OC(F)F)c1 143256944 WRHZSBNYCKRILO-UHFFFAOYSA-N 486.456 3.923 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccn(C)n2)n2c1COCC2)c1ccccc1 146071283 SUBJNYSAKLHZNH-IFMALSPDSA-N 461.566 3.610 0 1 JHAF N[C@@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5csnn5)cc4)c3)sc2C1 167952690 IGVQJVFROLYHKB-GOSISDBHSA-N 490.614 3.660 0 1 JHAF COc1cc([C@H]2NC(=O)N=C(C)[C@@H]2C(=O)O)ccc1OCCOc1cc(C)nc2ccccc12 169720007 COGQMHZMBKQAIC-XZOQPEGZSA-N 463.490 3.936 0 1 JHAF Brc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1cc(C2CC2)[nH]n1 203004878 CGBIBDHLHSHVGE-UHFFFAOYSA-N 455.364 3.736 0 1 JHAF NC1=N[C@]2(CCO1)c1cc(NC(=O)c3cnc(Cl)cn3)ccc1Oc1c2cc(Cl)nc1F 219820499 YLNAQYXZNXDCQY-HXUWFJFHSA-N 475.267 3.654 0 1 JHAF O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cn1)c1cc2cnccc2[nH]1 223403154 PRQWCQPAAYLZFQ-UHFFFAOYSA-N 476.436 3.619 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@@H](CO)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 238730836 WJIFGCPZQNCQCO-MCMIQRFLSA-N 474.638 3.561 0 1 JHAF O=C(CCC(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261157106 QDQDDWWAKHSCSK-IYARVYRRSA-N 454.537 3.546 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(Br)c(F)c2[nH]1 586946062 NEHQQNAYJASDPK-LBPRGKRZSA-N 468.348 3.897 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(/C=C\c3cccc(I)c3)[nH]c12 587184121 NZCJIXTVXQPVTO-KTKRTIGZSA-N 453.305 3.588 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)CNC(=O)c3cccc(F)c3)c(=O)c3ccccc23)c(O)c1 587668016 YILTXAOSAMAYGG-UHFFFAOYSA-N 488.519 3.825 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(I)cnn2C)N1 587737994 JDJARMTXWNXKOA-UHLUBPPHSA-N 450.093 3.550 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN3CCN(C)CC3)cc2)N1 587766878 OSGAFWCKMOSDGK-HJPURHCSSA-N 462.407 3.838 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCCC2)(C2C(=O)OC(C)(C)OC2=O)N1 587834775 STKZJMBMJPRCST-FIKIJFGZSA-N 454.336 3.960 0 1 JHAF CCN1CCC[C@@H]1CNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cn(C)c2ccccc12 621441602 IOLGKQCRLKKCHQ-PHXCCWLDSA-N 488.632 3.706 0 1 JHAF CC(C)n1ncc2c(C(=O)Nc3ccc(F)c(S(N)(=O)=O)c3)cc(-c3cccs3)nc21 1772577785 NOBGGECLYFOSCD-UHFFFAOYSA-N 459.528 3.780 0 1 JHAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)cn1 1772581891 BLMQHNAYADOEGC-JOCHJYFZSA-N 465.916 3.987 0 1 JHAF CCCN1CCCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3C)cn2)CC1 1857591320 SPHIXHDELKRNEL-UHFFFAOYSA-N 454.582 3.878 0 1 JHAF Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1 1857752624 JJXQMUKRHFTGQZ-UHFFFAOYSA-N 456.437 3.996 0 1 JHAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356288603 HXPLQRXDEZGYLT-WZYRSQIMSA-N 457.496 3.853 0 1 JHAF COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(C)c4)C(=O)N23)cc1 15935779 NERIXVBLWZYAJP-NUFXCCFXSA-N 475.545 3.686 0 3 JHAF CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4F)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 9598164 BRBQTFZHLKVCEJ-YIIHUHPWSA-N 488.515 3.741 0 1 JHAF O=c1c2cccnc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1Cc1ccccc1 9830276 DMBGUEFNPRODMH-UHFFFAOYSA-N 461.934 3.793 0 1 JHAF CC(C)c1nc(N(C)c2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 14978031 MWAAOCBADJGDMI-BGGMYYEUSA-N 483.544 3.507 0 1 JHAF COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 17781223 UAVMJLNOWUUGAL-BXBLUCELSA-N 471.472 3.544 0 1 JHAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@H]3CC=CC[C@H]23)cc1OC 26147613 CZFXKMHZLIYHEV-CZAAIQMYSA-N 472.545 3.897 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccsc4)CC3)[C@@H]1CO2 26743248 IPLOTOHAAAUTMK-UDUWVDIRSA-N 469.607 3.598 0 1 JHAF O=S(=O)(N[C@@H]1CCCC[C@H]1c1ccccc1)NS(=O)(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1 28241716 XEFOFHQDVUAREL-UEQSERJNSA-N 491.679 3.698 0 1 JHAF CCOC(=O)[C@H](Cc1ccc(OCCC(=O)Nc2ccccc2C(F)(F)F)cc1)NC(C)=O 28708251 ZLRNAVVMEYXMNE-FQEVSTJZSA-N 466.456 3.723 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccccc4O)nc4ccccc34)CC2)cc1 36382504 JPKXVSYFJUCBET-UHFFFAOYSA-N 475.574 3.898 0 1 JHAF CN(CCCCOc1ccccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 49051693 ROPKYSTUAKCQFS-JOCHJYFZSA-N 495.368 3.998 0 1 JHAF CCOP(=O)(CC/C=C/Cn1cc(Br)c(=O)n(C(=O)c2ccccc2)c1=O)OCC 66112699 KFTUKLGGEIBLQK-RMKNXTFCSA-N 499.298 3.673 0 1 JHAF O=c1n([C@H]2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 66252529 JPTYCOMKVYISJL-QHCPKHFHSA-N 457.534 3.802 0 1 JHAF CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCc2cccc(F)c2)c1 82191000 CZEXZZKOOYMYJI-INIZCTEOSA-N 487.535 3.968 0 1 JHAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 82220868 ABKYFLIEYYGTAK-BYYIWLEISA-N 480.605 3.515 0 1 JHAF CCC(=O)c1ccc2oc(CS(=O)(=O)c3nnc(CNc4ccccc4)n3CC)nc2c1 84690719 SKPCOGUGEMUBGO-UHFFFAOYSA-N 453.524 3.618 0 1 JHAF CC(=O)Nc1cc(-c2c(Nc3ccn(C)n3)nc3ccc(-c4cnn(C(C)C)c4)cn23)nc(C)n1 95555129 QNSXRDAUAHBZSB-UHFFFAOYSA-N 470.541 3.980 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(C(=O)C2CCC2)CC1 95665746 IKVGCXWVLSIXCF-NRFANRHFSA-N 480.634 3.843 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95726126 UPRXTKFDLRBFGC-HHJKRLRDSA-N 478.568 3.635 0 1 JHAF COc1cccc(CN2CC3(CN(CC4CCOCC4)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)c1 95796231 BOYAXGSYXWVDBH-SANMLTNESA-N 491.632 3.714 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)c1ccncc1 95872594 VHVNEVJWYRMESY-GNMOFYLKSA-N 487.600 3.879 0 1 JHAF C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95899641 YXOZCKNWIXJXGW-YADXWLOJSA-N 464.562 3.687 0 1 JHAF Cc1cnc(C(=O)N2CCC3(CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C3)CC2)cn1 96285156 RSLYDLGWAOOXOL-UHFFFAOYSA-N 463.460 3.844 0 1 JHAF CN(C)c1ccc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 96907444 WZTJXUAIMNGSNF-IBGZPJMESA-N 485.548 3.635 0 1 JHAF C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 101695161 KPHFCEHLXFRNMH-PGZQALPFSA-N 451.585 3.522 0 1 JHAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(F)cc3)CC(=O)[C@@H](C)[C@@H]2c2ccc(F)cc2)CC1 103218818 NZDZZCVKNLJPDT-KXVHNFKESA-N 499.558 3.959 0 1 JHAF COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C(=O)C6CC6)CC5)ccc4c3c2)c1 113199359 XWLCJFKOXLXUQU-UHFFFAOYSA-N 496.567 3.790 0 1 JHAF CC1(C)C(=O)N(C2[C@@H]3CC4C[C@@H]2CC(c2nn[nH]n2)(C4)C3)C[C@H]1COc1ccc(C(F)(F)F)cn1 137951918 JIPIIKUPMSVLEL-WSKPULDOSA-N 490.530 3.623 0 1 JHAF C[C@H]1CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@@H]2[C@@H]3C[C@@H]4C[C@@]12C[C@@]4(C)O3 169293798 SGVMATNPYFJZIR-ISUVJJLDSA-N 457.523 3.704 0 1 JHAF CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1 208193364 NYGXBUQUFALXSG-VQTJNVASSA-N 494.423 3.834 0 1 JHAF CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OC2COC2)c1 217731373 HBECBPPEGSCURU-UHFFFAOYSA-N 492.500 3.662 0 1 JHAF COc1ccc(OC)c(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)c1 220079305 IKZFDJYJIIYXBO-HXUWFJFHSA-N 499.523 3.764 0 1 JHAF Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cc(C(=O)c2cn(C(C)C)c3ncncc23)cnc1O 261070927 ABOVYMHNWMNJJT-UHFFFAOYSA-N 487.442 3.506 0 1 JHAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc4c(c3)nnn4C)c2cn1)c1ccc(F)cc1 261070999 ACXBLBWLPVCGQU-LJQANCHMSA-N 460.473 3.555 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CCC(F)(F)F)n3)C2)cc1 261173583 UISATSTUGXOYTN-HNAYVOBHSA-N 451.493 3.720 0 1 JHAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C3CC3)C[C@]21C 299826589 MJYOMCVEZASMJW-CGPRNCPCSA-N 472.534 3.878 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)cc1OC 299882682 QDVQLVIEUNIOGP-IBFJUEKESA-N 460.958 3.972 0 1 JHAF CCc1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2c1 586932541 AYLRCWNBJVEWBB-UHFFFAOYSA-N 462.531 3.869 0 1 JHAF C[C@@]1(c2ccc(S(=O)(=O)CC(=O)O)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336410 TZGXHFGYQJBTDE-UPVQGACJSA-N 488.464 3.803 0 1 JHAF COC(=O)c1nnn(-c2c(-c3ccc(OC)cc3)[nH]c3cc(Cl)c(F)cc23)c1C(=O)OC 587631689 IANJEXFRGIOXFO-UHFFFAOYSA-N 458.833 3.790 0 1 JHAF CCCCCCc1[nH]c2cc(F)ccc2c1CCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O 587635383 GRYWULBKJIIJDZ-YZSSOMPASA-N 492.632 3.975 0 1 JHAF CC(=O)NCCN(Cc1ccccc1)C(=O)c1c2c(nn1C)-c1cc(Br)ccc1OC2 1857618022 KFKHUDFDKQBYKY-UHFFFAOYSA-N 483.366 3.521 0 1 JHAF CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356531656 HSLMICUZTNTHMQ-PHMZDKBVSA-N 466.703 3.742 0 1 JHAF COC(=O)[C@@]12CCCCN1[C@H](c1ccc(SC3CCCCC3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12 36386479 WWALLCAQAXVNIA-BILGYAHESA-N 486.634 3.803 0 3 JHAF Cc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)cc1 61908717 UZMCUYHGYFZIMT-QFIPXVFZSA-N 460.983 3.566 0 3 JHAF COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C 199747907 TVIRIASIIWVMNR-HWXBPFMRSA-N 482.621 3.924 0 3 JHAF CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 760218 QODPCEQBIAFYEB-YADHBBJMSA-N 478.593 3.529 0 1 JHAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4055808 IXSRLVDDPBPJRK-FYYLOGMGSA-N 455.942 3.569 0 1 JHAF COC(=O)c1ccc([C@H](/C=C/[C@@H](C)C(=O)NCCN2CCCC2)NC(=O)OCc2ccccc2)cc1 8020977 IMAYAYIEWCZMPI-ABAGBSDESA-N 493.604 3.845 0 1 JHAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NC[C@@H]2COc3ccccc3O2)[C@@H]1c1ccc(F)cc1 9835470 SLYVILIXNGIUIT-VANUSSGQSA-N 490.531 3.709 0 1 JHAF CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1 13446271 OHKQPFRKBBIWTC-SFHVURJKSA-N 463.571 3.575 0 1 JHAF CC(C)=CCC/C(C)=C/CC[C@H](C)/C=C/C(=O)NCCc1c[n+](CCCNC(=N)N)cn1C 14715151 XPGMWBCFGKZYSP-MOKKUGEZSA-O 457.687 3.510 0 1 JHAF Cc1c2c(c(CNC(=O)CN(C)C)c3c1[nH]c1ccccc13)C(=O)N(Cc1ccccc1)C2=O 14945865 XVDQDCOPGNQECD-UHFFFAOYSA-N 454.530 3.604 0 1 JHAF COc1cccc(CNC(=O)[C@@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 15958497 UDAVUBVKKQOLBC-AJTFRIOCSA-N 474.561 3.553 0 1 JHAF biogenic O=C(NCCc1ccccc1)c1ccc2nc(N3CCN(Cc4ccccc4)CC3)ccc2n1 20565322 IASSVMIQRXAKBE-UHFFFAOYSA-N 451.574 3.925 0 1 JHAF COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@H]1O 29396506 XPQNJJQQAZIHMI-QZNHQXDQSA-N 458.946 3.524 0 1 JHAF COc1ncc(-c2ccc3nc(NCC4CCOCC4)c(=O)n(CC4CCCCC4)c3n2)cn1 43063485 ZAQHYCXHOUDTOR-UHFFFAOYSA-N 464.570 3.676 0 1 JHAF CN1CCC[C@@H](CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C2CC2)C1 45369413 GXHZLBMKWXGGOS-INIZCTEOSA-N 460.607 3.884 0 1 JHAF CCN1CCN(CCC(=O)Nc2ccc3[nH]c(-c4ccc(Br)cc4)nc3c2)CC1 72112153 VRRKYPNQCFQVHP-UHFFFAOYSA-N 456.388 3.959 0 1 JHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CC[C@@H](F)C2)nc1F 72317154 COHIPDDBYDBFPY-ZLOXQWCVSA-N 453.424 3.664 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC 82197707 MSQRGHLMRMKEIR-JRSNCXRPSA-N 480.605 3.905 0 1 JHAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H]1C 95796329 DMGYNCBITRNLGJ-TWOQFEAHSA-N 473.536 3.794 0 1 JHAF Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(C2(C(F)(F)F)CC2)c1 98195223 CEBPZTBMYJXODW-SFHVURJKSA-N 453.490 3.979 0 1 JHAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)o1 108463494 SFPFNCWGYVWGFU-OALUTQOASA-N 453.292 3.897 0 1 JHAF CC(C)NS(=O)(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cc1 115313014 QEAKZOLOQFGMHY-UHFFFAOYSA-N 466.538 3.781 0 1 JHAF CC(=O)O[C@H]1CC(C)(C)[C@]2(O)[C@@H](OC(C)=O)Cc3c(cc4occc4c3C)[C@@]2(C)[C@H]1OC(C)=O 136134218 BWXWYHGGZBZROR-QKYIWSEVSA-N 472.534 3.511 0 1 JHAF COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1OC 141659100 QAPUMMOJDXMMKE-OAHLLOKOSA-N 480.590 3.892 0 1 JHAF O=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O 145154107 IBIKHMZPHNKTHM-RDTXWAMCSA-N 457.889 3.667 0 1 JHAF COc1ccc(C[C@@](C)(O)c2cccc3nn(CCc4ccc5ccccc5n4)c(=O)n23)cc1 147659784 ZZHRTAZEBDUIBK-HHHXNRCGSA-N 454.530 3.746 0 1 JHAF CC(C)Oc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cc1 168434388 JGYLTADISAGYCW-XDZVQPMWSA-N 479.665 3.911 0 1 JHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCCO)cc2)no1 169696206 SXUHOKFZHAUVIZ-BJKOFHAPSA-N 491.544 3.695 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1 225826557 VNSGJPJUJSVBHV-RTBURBONSA-N 468.476 3.847 0 1 JHAF CC(C)NC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1 299834502 YJZQXSYURCZVFP-UHFFFAOYSA-N 487.651 3.780 0 1 JHAF O=C1N(Cc2ccc(Br)cc2)c2ccc(Br)cc2[C@]12Cn1nncc1CO2 473083095 ASDXPPFCTOYYEU-LJQANCHMSA-N 490.155 3.776 0 1 JHAF O=S(=O)(c1ncccc1-c1nc2cc(I)ccc2[nH]1)C(F)(F)F 587127564 XIMBGKQIKQDVNJ-UHFFFAOYSA-N 453.183 3.523 0 1 JHAF Cn1nc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c(I)c1C(=O)O 587179647 DYHXGJPTBHVGBL-UHFFFAOYSA-N 470.576 3.938 0 1 JHAF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587246485 AWMMPBRXUAWPTB-UHFFFAOYSA-N 485.588 3.728 0 1 JHAF Cc1ccc(-c2nc(NC(=O)[C@@H]3CC[C@H]4C(=O)NC(=O)N(C)[C@H]4N3)sc2-c2ccc(C)cc2)cc1 618015139 UOIAMXXBGNGVRX-XQBPLPMBSA-N 489.601 3.908 0 1 JHAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4occc4c3)nc21 653790431 HHLOENIRRMQGQA-UHFFFAOYSA-N 450.451 3.790 0 1 JHAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(C[C@@H]4CCCO4)CC3)nc21 653849289 MASMFGDKQJIUML-INIZCTEOSA-N 474.392 3.603 0 1 JHAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(OC3CCOCC3)nc2)N1 963168059 FFHNUAIJWJFRQF-HKUYNNGSSA-N 456.848 4.000 0 1 JHAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2C(F)F)N1 963688852 WXIJNSUZZNVSRY-VABKMULXSA-N 466.484 3.746 0 1 JHAF CCOc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1 1857587704 YBOKJFMPYGEQQO-HSZRJFAPSA-N 467.566 3.600 0 1 JHAF Fc1ccc([C@@H]2CCCn3[nH]c(=N[C@H]4[C@H]5CC[C@@H]4CN(c4cc(Cl)ncn4)C5)nc32)c(F)c1F 1911570996 CQJPGWWRMJAIPD-KTFDLBGLSA-N 489.933 3.813 0 1 JHAF CCOC(=O)c1c[nH]c2ccc(-c3ccc(C(N)=O)cc3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911586625 WMSLRMOHOTWOLV-IRJFHVNHSA-N 475.593 3.527 0 1 JHAF COCC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]21CCC(=O)NCCc1c[nH]c2ccccc12 2356316960 GEUNVGPVFIEURH-FDOTVTPFSA-N 483.653 3.705 0 1 JHAF CC=C(C)C(=O)O[C@@H]1c2ccc(OC)c(OC)c2-c2cc3c(cc2C[C@@H]2C(=O)OC[C@@H]21)OCO3 2356699198 HZNOSVGJVCCWGQ-IUKKYPGJSA-N 466.486 3.995 0 1 JHAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3C(=O)c3ccc(OC)cc3)Oc3ccccc32)cc1 2356766255 SDWXGWAMIJQWLF-LADGPHEKSA-N 458.514 3.913 0 1 JHAF CCCN(CCOc1c(Cl)cc(Cl)c(OS(=O)(=O)O)c1Cl)C(=O)n1ccnc1 2356806461 AGQNYUSTLRWZPV-UHFFFAOYSA-N 472.734 3.784 0 1 JHAF COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)cc(OC)c1 790887 ZSERLVDKMVSFIN-RPWUZVMVSA-N 484.593 3.836 0 1 JHAF O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCC(c2ccncc2)CC1 1904315 CPXGIGKAJIHZDP-UHFFFAOYSA-N 492.439 3.651 0 1 JHAF COc1ccccc1CNC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2134991 CTYQLIOMRUJOFG-WXVAWEFUSA-N 474.561 3.553 0 1 JHAF biogenic CCOc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1 2496470 JVBOMHXNUSSNNO-UHFFFAOYSA-N 495.395 3.559 0 1 JHAF CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)O 13537733 IFWHRSAJDUCTAY-VZZONMPASA-N 470.610 3.599 0 1 JHAF CCN(CC)C1=NS(=O)(=O)C([C@H]2CC(c3ccc(OC)cc3)=NO2)=C1c1ccc(OC)cc1 13648852 LNAJMUVAOKFHKG-OAQYLSRUSA-N 469.563 3.692 0 1 JHAF CCOC(=O)C[C@@]1(C(=O)OCC)N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(C)nnc21 27740738 YWTXUQBFYFGTDE-XMMPIXPASA-N 466.925 3.792 0 1 JHAF CCc1ncnc(N[C@H](C)c2ccc(NC(=O)N(C)CCOCCN(C)C(C)=O)cc2)c1Cl 28887851 RBFDAHMGCRKENN-MRXNPFEDSA-N 477.009 3.824 0 1 JHAF CCCC1=C(C(=O)OCc2ccc(C(=O)NCCCN(C)C)cc2)[C@H](c2cccc(C)c2)NC(=O)N1 38803795 LCZKVJIWEXBETM-VWLOTQADSA-N 492.620 3.828 0 1 JHAF C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1 45506308 QTECWEWNSUDGNT-UHFFFAOYSA-N 485.947 3.634 0 1 JHAF COC(=O)[C@H](C)NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)[C@H]2c1ccc(Cl)cc1 62212981 HGRBTPQIHHDMPF-YWZLYKJASA-N 473.932 3.920 0 1 JHAF COCCCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1cccc(C)c1 82145085 WHFLMBCDNUFJOH-UHFFFAOYSA-N 450.539 3.848 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H]1CO2 95888911 SBSTUTGJGVEBLG-SQWJVJANSA-N 479.577 3.683 0 1 JHAF COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ncc(C(=O)Nc3ccccc3)cc21 114517482 CSYWFTPANSJANS-UHFFFAOYSA-N 459.911 3.584 0 1 JHAF C[C@H]1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)C[C@@H](C)N1 118236024 AUYIFEWYWPVPCL-ZRGWGRIASA-N 455.513 3.563 0 1 JHAF CC1(C)CC[C@@H]2[C@@H](O)C(=O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 136059018 PSSJSAXYGICONF-OYJNRZCUSA-N 488.665 3.964 0 1 JHAF O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21 139572001 VFUKAAVEACENGY-KRWDZBQOSA-N 478.571 3.565 0 1 JHAF CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4nc(C(N)=O)cs4)c3CO)ncc2c1 143559927 VDRQDEJBESIWGW-UHFFFAOYSA-N 452.511 3.537 0 1 JHAF CCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291588 POWFXANMMZEXFC-LDBYXDLTSA-N 452.356 3.887 0 1 JHAF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(F)cc3C(=O)N2)CC1 205119376 YAPMJCXVJGVFPN-IBGZPJMESA-N 471.916 3.544 0 1 JHAF COc1cccc2c1[C@@H]1CCN(CCCCN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C=C[C@H]65)[C@H]4C3=O)C[C@H]1C2 253632932 JFLJSOJGVKQKJH-VBKAWNOSSA-N 458.602 3.656 0 1 JHAF COc1cc(-c2nc3cnncc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996781 YZDKBLIVEADNNK-UHFFFAOYSA-N 454.284 3.809 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c2c1 587254165 IGBIQQUNAFZVEC-UHFFFAOYSA-N 472.530 4.079 0 1 JHAF O=C(O)c1cc(Br)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587549874 YRIMYZCNAHPOJY-AOMKIAJQSA-N 482.242 3.662 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCSCC2)nc2ccccn2c1=O 587618712 QBHXMPDGKATUPB-HYBUGGRVSA-N 487.537 3.656 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CC(=O)OCc3ccccc3)[nH]c2c1 587782511 NOXWGRMHRKURRC-UHFFFAOYSA-N 451.504 3.658 0 1 JHAF COC(=O)CCC(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1 653833219 GQSMXNXJOLJYDK-UHFFFAOYSA-N 473.121 3.684 0 1 JHAF COC(=O)C[C@@]1(c2ccco2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962634507 WAMLCOOBHKPWCJ-UUOWRZLLSA-N 457.479 3.535 0 1 JHAF CC(=O)N1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1 1772618238 RTXZJXPNTJYVIO-CALCHBBNSA-N 468.608 3.857 0 1 JHAF C[C@H](NC(=O)c1c(C(F)(F)F)nnn1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1 1857567703 SGLRCSRHASLVSR-LBPRGKRZSA-N 466.391 3.704 0 1 JHAF C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C(F)(F)F)c4)n3)CC2)n1 1857577859 MAIVZKGGHHAYTB-SWLSCSKDSA-N 477.422 3.861 0 1 JHAF CN1CCN(c2nc(Nc3ccc(Br)cc3)c3ncn([C@@H]4CCCCO4)c3n2)CC1 1857762324 WFNMWRGFFJQDTH-KRWDZBQOSA-N 472.391 3.783 0 1 JHAF Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(C(F)(F)F)cc2)c2c(N)ncnc21 1857771893 WWAYTHRXXUXZOG-UHFFFAOYSA-N 452.440 3.763 0 1 JHAF CC(=O)O[C@@H]1[C@@H](O[C@]2(C)CC[C@@]34[C@@H]2[C@H]3[C@@H](C(C)C)CC[C@H]4C)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 2356331652 MIHJCMUFHPSQQC-WUHOWGGWSA-N 480.598 3.641 0 1 JHAF CC(=O)O[C@H]1C[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]2[C@H](OC(C)=O)[C@@H]2[C@@H](O)CC(C)=C1C2(C)C 2356420527 DRUDFVNYDQVNSU-PTNKTSLISA-N 450.572 3.715 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NC2Cc3ccccc3C2)C[C@H]1O 2356759034 CEMIAGJQCCGRRT-CXSMSNRLSA-N 483.534 3.820 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61902382 BUPLMIWBQRBIOS-FQEVSTJZSA-N 489.808 3.827 0 3 JHAF COC(=O)[C@H]1[C@@H](OC)[C@@H](O[C@H]2CCCCO2)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]21 263591322 VTHDACIJKLUNPX-VMDHCCOQSA-N 498.620 3.832 0 3 JHAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1F 768305 XUARWMCWCPKFKT-NOZRDPDXSA-N 476.548 3.880 0 1 JHAF CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccccc3C(=O)N1CC2 8661588 CCSOQIHTLYFUSP-RIEVBORMSA-N 464.562 3.616 0 1 JHAF CCNC(=O)CN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21 13732640 XEZLUNNFRDYGIL-XMMPIXPASA-N 489.963 3.808 0 1 JHAF CNC(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c(C(=O)OC)cccc21 13776656 JOBGQOCZEFXTLQ-UHFFFAOYSA-N 481.512 3.948 0 1 JHAF CN(C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1 13802530 NMBJRUZFPZJMHR-MHZLTWQESA-N 458.610 3.811 0 1 JHAF COc1ccncc1/C(Br)=C/c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F 26189766 RAHGVFHWFOBLQW-ZRPUOXIQSA-N 464.291 3.584 0 1 JHAF COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC 26970797 WUVVOAPMLQTLBJ-NRFANRHFSA-N 491.606 3.573 0 1 JHAF in-vitro N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F 28967893 QTVNDHFXVZVLIP-DNVCBOLYSA-N 497.443 3.800 0 1 JHAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccoc3)c3ccccc23)CC1 35242649 KQHCOEKQMDCNLY-UHFFFAOYSA-N 469.563 3.755 0 1 JHAF CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(-c3nc(-c4ccc(C)cc4)no3)c2)C1 64610921 PNCVFWJFGMZXTN-IBGZPJMESA-N 455.536 3.676 0 1 JHAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128826 SISNVGSUXCEJAF-UHFFFAOYSA-N 452.555 3.606 0 1 JHAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccccc1 82133029 VGKYEELZDRJXSE-UHFFFAOYSA-N 457.578 3.783 0 1 JHAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H]1CCCC[C@H]1N2 82206037 BJZOWAZCCFYCAM-IAGOWNOFSA-N 481.380 3.639 0 1 JHAF CC(C)[C@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206645 WSABULNBBHVSIM-JOCHJYFZSA-N 454.530 3.914 0 1 JHAF CC[C@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207575 BCAJFEZODNXYAM-HNNXBMFYSA-N 461.349 3.887 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](C)CO)cc1 82208834 OBIPOBKLHBJLGQ-ITZVVWHKSA-N 456.627 3.887 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(C(=O)C2CCC2)CC1 95665744 IKVGCXWVLSIXCF-OAQYLSRUSA-N 480.634 3.843 0 1 JHAF COc1cccc(CN2CC3(CN(Cc4ccccn4)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)c1 95867419 MIXUGIDMCUQDBF-SANMLTNESA-N 484.600 3.883 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C 95868252 OQUNXXZCDPSMLO-MHPIHPPYSA-N 493.604 3.682 0 1 JHAF CN(Cc1ccc(F)cc1)C(=O)Cc1nc(S(=O)(=O)Cc2ccccc2)c2ccccn12 96282658 AIXNJBWVNGPEMF-UHFFFAOYSA-N 451.523 3.648 0 1 JHAF CN1C(=O)[C@@H]2C[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@]1(C)c1nc3ccccc3c(=O)n12 101584834 WUVNTVXZTRHPBT-OIFPXGRLSA-N 476.536 3.513 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@H]3CC=CCO3)CC2)C1 149133019 HXCUPZUJHMJCIB-GTCCEBARSA-N 489.542 3.765 0 1 JHAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(Cl)nc4c3)CC1)C2 167298675 MSKXXSVWOVMZOL-UHFFFAOYSA-N 451.958 3.801 0 1 JHAF COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1 169330405 IFVVYANOPWLAHG-UHFFFAOYSA-N 454.918 3.561 0 1 JHAF COc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)no1 218180502 DFTNMZQQCIARPX-SFHVURJKSA-N 450.886 3.875 0 1 JHAF C[C@@H]1COC[C@@H](C)N1c1cc(=O)n2c(n1)N(Cc1ccc(Cl)s1)[C@H](C(F)(F)F)CC2 219083447 MMAAITOCOBQYBQ-BZPMIXESSA-N 462.925 3.913 0 1 JHAF in-vitro CCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCN(C)C)CC1 219783098 KMAREWFGYUHLEK-UHFFFAOYSA-N 467.593 3.714 0 1 JHAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CC[C@@H](O)C1 220096530 NODGDMXFLGOUSF-MRXNPFEDSA-N 467.595 3.613 0 1 JHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(c4cnc[nH]4)CC3)cc2F)cn1 224801592 PQHICHCOQYKFQN-UHFFFAOYSA-N 478.553 3.823 0 1 JHAF CCN(C)c1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1 261101988 GODVXVZGVGPZNY-UHFFFAOYSA-N 474.609 3.603 0 1 JHAF C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Cc3c[nH]c4ccccc34)c2)n1 299839400 RFVBSGMXWDIZEK-SFHVURJKSA-N 481.560 3.708 0 1 JHAF Cc1nn(Cc2nc3c(I)cnc(Cl)c3[nH]2)c(C)c1Br 586978715 CXRRPKVBEXNLPF-UHFFFAOYSA-N 466.508 3.840 0 1 JHAF COC(=O)c1ccnc2[nH]c([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nc12 587219789 OUIQDYREVLPCIS-QGZVFWFLSA-N 468.510 3.834 0 1 JHAF COc1cc2c3c(c1)O[C@](C)([C@H](O)[C@H](c1ccccc1)[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587451552 ICKWSETWVXJOAJ-IIAYKRPSSA-N 484.504 3.764 0 1 JHAF COc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCCN1CCN(C)CC1 587764379 FAKAAIFRXOAONY-WAIKUNEKSA-N 492.433 3.847 0 1 JHAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCCN1CCOCC1 587774465 OACLSGSJRJIEDF-IQMFZBJNSA-N 479.390 3.931 0 1 JHAF C=CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(I)cc2)C[C@H](c2ccccc2)C1 621478520 WWYXRCVBWCQGBC-IRXDYDNUSA-N 496.370 3.809 0 1 JHAF Cn1c(=O)c(NC(=O)c2cccc(-c3ccccc3)c2)cc2cnc(NCCN3CCOCC3)cc21 653893458 RDUDOMKEFLLAQN-UHFFFAOYSA-N 483.572 3.597 0 1 JHAF CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963028831 PJPFDHFNPUJWPJ-CLYVBNDRSA-N 458.562 3.983 0 1 JHAF Cc1cc2c(cc1O)[C@@H](c1cccc(I)c1Br)N[C@H](C(=O)O)C2 963554317 UEPYIVDBKKNKMW-XJKSGUPXSA-N 488.119 3.756 0 1 JHAF Cc1csc([C@@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)n1 1772630941 LFYDJAJWZASUGB-HSZRJFAPSA-N 472.517 3.902 0 1 JHAF O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5oc(=O)ccc45)CC3)cc2N1 1772633123 DMEAUWNQEDPHFL-UHFFFAOYSA-N 477.561 3.755 0 1 JHAF C=CC(=O)N1CCC[C@@H]1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772652935 IFAFHAYKWFEZCA-RTWAWAEBSA-N 457.534 3.975 0 1 JHAF Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Br)cc4)cc3)c12 1857555180 GFJXEPLYKXJYHL-UHFFFAOYSA-N 478.350 3.734 0 1 JHAF CCn1cc(C(CC)(CC)c2ccc(OC[C@H](O)CO)c(C)c2)cc1C(=O)NCC(F)(F)F 1857766374 MNJBEHKBKOMEFI-LJQANCHMSA-N 470.532 3.947 0 1 JHAF CC(C)CNC(=S)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 2356309709 GKIZYNSMISJODH-ZGFBMJKBSA-N 489.645 3.877 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccccc2Cl)cc1 61904737 OCRANXPKYNVELZ-QHCPKHFHSA-N 462.999 3.676 0 3 JHAF COCCCNC(=O)CSc1nc2ccsc2c(=O)n1CCc1ccc(Cl)cc1 3059335 RSOUFKMJALOQTK-UHFFFAOYSA-N 452.001 3.599 0 1 JHAF CCCCN1C(=O)[C@@H]2[C@@H](CC)N[C@@]3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)[C@@H]2C1=O 12420024 VAEARAFEYFYBKU-VABHDBBGSA-N 465.981 3.865 0 1 JHAF COc1ccccc1N1CCN(CCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1 13475432 NGAJEFYPJKOEID-UHFFFAOYSA-N 486.620 3.973 0 1 JHAF O=C(c1ccc(I)cc1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1 13826427 KJJJAGHYHMCMBA-FGZHOGPDSA-N 490.385 3.746 0 1 JHAF O=C(O[C@H]1CCC[C@H]1Oc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 29466844 NIUBYBAPAVVDMG-RTWAWAEBSA-N 494.452 3.595 0 1 JHAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4cccs4)[C@@H]2C(=O)N3)cc1 33935511 UQGQEDDEHMYBFU-PZJWPPBQSA-N 499.639 3.651 0 1 JHAF biogenic CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(OC(=O)c3ccccc3)c3ccccc23)CC1 35242571 CZNQUIPMFXMQEZ-UHFFFAOYSA-N 482.558 3.958 0 1 JHAF CCCS(=O)(=O)N1CCC(CCOC)(CNC(=O)c2ccc(Cl)cc2Cl)CC1 40391433 VVYSPESZCSGACZ-UHFFFAOYSA-N 451.416 3.582 0 1 JHAF O=C(c1[nH]c2ccccc2c1I)N1CCN(Cc2ccc(F)cc2)CC1 40918908 RDOOQJRXSUHICS-UHFFFAOYSA-N 463.294 3.870 0 1 JHAF CCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N 59048665 YVVYDXSFDQXZJS-WPWBMXPQSA-N 492.657 3.601 0 1 JHAF Cc1cccc(CNC(=O)[C@H]2C[C@H](c3nnc(C)o3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1 71410850 HMQOAYVCWIULKT-VXKWHMMOSA-N 486.576 3.967 0 1 JHAF COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3F)CC2)nc1N 72176730 SMJSLQXMNXCXSO-UHFFFAOYSA-N 464.501 3.546 0 1 JHAF CNC(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2 82151204 PQJZDFQHGGDZCE-UHFFFAOYSA-N 478.000 3.827 0 1 JHAF O=C(CN1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 95573548 IADGNCNLTQZFBV-FNLFUECCSA-N 455.942 3.602 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95691166 OXTPNGYEOOIGNP-FHAGJXEFSA-N 482.625 3.826 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)Cc1cccnc1 95726128 UPRXTKFDLRBFGC-CEYNDMKZSA-N 478.568 3.635 0 1 JHAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1ccccc1Cl 95884929 GUVHMJZWWKGHIT-AWAHEQQVSA-N 493.431 3.809 0 1 JHAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCC1CCCCC1 95887664 SYCYKHHPUCXRJT-WZYRSQIMSA-N 494.032 3.568 0 1 JHAF COc1cccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1 96271813 XYHVOCYINSAYHT-UHFFFAOYSA-N 475.526 3.939 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cnc(OC)c(C(F)(F)F)c1 146105355 ATFVQSNZSOOBNZ-KBXCAEBGSA-N 494.514 3.946 0 1 JHAF O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(F)cc21 149386607 BTBPVWQJZDELHN-KRWDZBQOSA-N 496.561 3.704 0 1 JHAF COC(=O)COc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695144 GASQONKTEMWBOQ-GOTSBHOMSA-N 490.512 3.782 0 1 JHAF CC(=O)N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 199684599 IKTMTGFFGGSCKF-DQEYMECFSA-N 491.053 3.825 0 1 JHAF Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 205635335 RTIBEHQDRMSSBP-RKVPGOIHSA-N 463.435 3.669 0 1 JHAF C[C@@H]1CCCN1c1cccc(Nc2cc(-c3cccc(OCCN4CCNCC4)c3)nn3ccnc23)n1 207331538 FIYJMYMJNRRKBA-OAQYLSRUSA-N 498.635 3.808 0 1 JHAF O=C(NS(=O)(=O)N1CC(F)C1)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216202845 CYGPIJNQKIMBKD-UHFFFAOYSA-N 474.957 3.703 0 1 JHAF COc1ccc(C(=O)NCC(=O)NCC=N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1 263620294 BXGGHAHXZXWBGP-UHFFFAOYSA-N 464.349 3.658 0 1 JHAF in-vitro CC(C)C[C@@H](NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)C(=O)OC(C)(C)C 299864477 RJSAVGVDLIJRKJ-JOCHJYFZSA-N 463.578 3.860 0 1 JHAF COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 584905295 PFCVWXAGCYCOIQ-SFHVURJKSA-N 465.428 3.685 0 1 JHAF in-vitro COC(=O)C1=C2CCCCCN2C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587345018 IBPCTIJRNXTNNQ-BKMJKUGQSA-N 465.477 3.862 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@@]23CCNC3)N1 587774822 OYAHWWQQRADREX-YKAGIRRDSA-N 468.411 3.938 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)cc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587809188 RPVHASPLDWVDLG-XUSGNXJCSA-N 452.320 3.946 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccc(S(N)(=O)=O)cc2)N1 587840622 LOMLQIUJYOWJMS-FKIZINRSSA-N 464.360 3.650 0 1 JHAF COC(=O)C1=NN(c2ccc(OC)cc2)C=C[C@@]12c1ccsc1CCN2Cc1cccn1C 962399667 RUYQZUSNTADSKG-RUZDIDTESA-N 462.575 3.912 0 1 JHAF Cc1sc2ncn(C[C@]3(C)N[C@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)c(=O)c2c1C 962698420 HGVOIYJVTFMBRM-YWZLYKJASA-N 469.460 3.747 0 1 JHAF COc1ccc(CCN2CCC3(CC2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c23)cc1 962966333 LXAIYPBPDZAISI-IBGZPJMESA-N 450.913 3.760 0 1 JHAF CCOc1nc2sccn2c1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963143384 LXKPISNHQHXRGR-NEPJUHHUSA-N 450.542 3.587 0 1 JHAF CCCN1[C@@H](C)Cc2ccccc2[C@@]12c1ccc(O)c3c1[C@]14CCN(C)[C@H]2[C@@H]1C=C[C@H](O)[C@@H]4O3 963229598 OAFFYFNERUPTTQ-SRZMPKHKSA-N 458.602 3.556 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(-c2ccc([C@@H]3N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)o2)cc1 963529772 XVRPRLMAKSNDLX-CYFREDJKSA-N 484.574 3.679 0 1 JHAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(CN3CCNCC3)C(C)(C)C)nc(Cl)nc21 963928662 OIRMSDUABBFWKA-AREMUKBSSA-N 498.075 3.976 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncs2)c1 1772636651 OICYLIAFHLPMRD-ROUUACIJSA-N 465.453 3.503 0 1 JHAF O[C@](CN(Cc1ccccc1Br)C1CC1)(Cn1cncn1)c1ccc(F)cc1F 1857592504 UEGZRVCHQZRKCP-OAQYLSRUSA-N 463.326 3.871 0 1 JHAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCO[C@@H]2CN(C3CCCC3)C[C@@H](N3CCCC3)[C@@H]21 1857757104 ISTHWBPBSVTWJL-AKFKNWHVSA-N 466.453 3.855 0 1 JHAF CC1(C)OC(=O)[C@H](O)[C@@H]1O[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3Cc4c([nH]c5ccccc45)[C@]32C)C1=O 2356323077 HSDRIGYXHXQJQM-FPIAUGMTSA-N 451.563 3.827 0 1 JHAF CC1(C)CC[C@]2(CC[C@]3(C)[C@H](C=C[C@H]4[C@]3(C)CC[C@H]3C(CO)(CO)[C@@H](O)[C@@H](O)C[C@]34C)[C@H]2O)C1 2356439917 IBNJCYWYSHQWTG-RNEBTLIBSA-N 476.698 3.665 0 1 JHAF COc1cccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C/C=C/c3ccccc3)CC2)c1OC 72136228 PICRIPCYJSWATE-MURVUTHMSA-N 476.625 3.866 0 3 JHAF COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 169304849 XPNQGNPQZOZBJO-IBVKSMDESA-N 450.535 3.952 0 3 JHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCCC1=O 4153138 YFDVQDSBUWRELC-AOYPEHQESA-N 479.577 3.705 0 1 JHAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(Cc2ccccc2)C5)CC1 13600104 HSGGXUYMXOBJGQ-UHFFFAOYSA-N 478.549 3.624 0 1 JHAF O=C(COc1ccc(-c2cc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1)Nc1ccccc1 13678814 ZYSZYFXFIMNBOF-UHFFFAOYSA-N 484.556 3.996 0 1 JHAF COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5ncccn5)c4)CC3)c2c1 13679106 BPMOXLBZGFFVMW-UHFFFAOYSA-N 486.576 3.626 0 1 JHAF O=C1NC(=O)C(c2cncc3ccoc23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2 28128319 XEFFULWZVBHILM-UHFFFAOYSA-N 495.539 3.771 0 1 JHAF COc1ccc(C)c(O[C@@H](CCN2CCC(n3c(=O)n(CC(N)=O)c4ccccc43)CC2)C(C)C)c1 28874681 CDYNZSOUMBLDST-VWLOTQADSA-N 494.636 3.736 0 1 JHAF O=C(Cc1cn(Cc2ccccc2)cn1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1 40891515 UEJDWANQDHVOHZ-MHZLTWQESA-N 484.600 3.685 0 1 JHAF O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 72178491 OTFGACOCJDOIJR-JOCHJYFZSA-N 461.543 3.735 0 1 JHAF COc1cccc(CNC(=O)[C@H](NC(=O)c2csc(-c3ccccc3)n2)C(C)C)c1OC 82069935 RPPUBPUEQMIUOV-HXUWFJFHSA-N 453.564 3.898 0 1 JHAF COc1cc2nc(NCCCCCO)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130250 BKQQFGYXEWETCL-UHFFFAOYSA-N 470.570 3.893 0 1 JHAF CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206847 PSSLIPRVNHLOHV-HNNXBMFYSA-N 463.321 3.661 0 1 JHAF O=C(Nc1cnn(-c2cccc(C(=O)NCCCN3CCOCC3)c2)c1)Nc1ccccc1Cl 89469638 MTMPXCITEXTRGD-UHFFFAOYSA-N 482.972 3.622 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccnc1)[C@@H](C)CO2 95680531 VSGWLTALISGDKV-RLSLOFABSA-N 497.640 3.619 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(CC5CCOCC5)C[C@@H]34)cc2)cc1 95873396 IBKPXPSBRQEHJZ-AWCRTANDSA-N 491.676 3.707 0 1 JHAF O=C1N(c2ccccc2)c2nc(CN3CCCC3)[nH]c(=O)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103223497 IKLFANFGMGCMLN-NZQKXSOJSA-N 462.598 3.629 0 1 JHAF C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCOCC2)cc2c(=O)cc(N3CCOCC3)oc12 116736293 HANNCOPSXXARJM-INIZCTEOSA-N 499.514 3.553 0 1 JHAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cc(-c2ccccc2)nn1 143783446 KLPMASUPLFCEMG-QGZVFWFLSA-N 484.589 3.682 0 1 JHAF COc1cc([C@H]2NC(=O)N=C(C)[C@H]2C(=O)O)ccc1OCCOc1cccc2ccc(C)nc12 169720057 OPRTUTUVEMXUMG-FYYLOGMGSA-N 463.490 3.936 0 1 JHAF Cn1ccc(C(=O)N2CCc3c(c(-c4cccc(C#N)c4)nn3Cc3ccc(F)cc3F)C2)n1 204905539 XJMBKLGFOVJRHO-UHFFFAOYSA-N 458.472 3.680 0 1 JHAF C[C@@H]1CCCN1C(=O)[C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1 221407329 FZRVWCBQGPUGND-HZPDHXFCSA-N 453.978 3.573 0 1 JHAF COc1ccc2c(c1)CC/C=C/COc1ccc(cc1Cl)C[C@@H](C(=O)NC1(C#N)CC1)NC2=O 224365212 FLJWBRKQHKVAMT-YSNSILARSA-N 479.964 3.743 0 1 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C 299878677 JNNAMBGLBKVBKI-XRMOSPBRSA-N 494.632 3.808 0 1 JHAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 586937934 HONCQONYNMCEDF-LBPRGKRZSA-N 492.483 3.607 0 1 JHAF O=S(=O)(NCCc1nc2cccc(I)c2[nH]1)c1c(Cl)cccc1Cl 586942057 APKVKJPUYUZDPN-UHFFFAOYSA-N 496.157 3.995 0 1 JHAF O=S(=O)(NCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1c(Cl)cccc1Cl 586942197 BTCBBIJRLDLLIE-UHFFFAOYSA-N 454.314 3.716 0 1 JHAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cnc(C(=O)OC)cc4[nH]3)cc2)c1C(F)(F)F 587115058 LQQLRCDCZODVRW-UHFFFAOYSA-N 459.384 3.793 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346944 CRKOIBHMXQFOHA-OZXSUGGESA-N 464.445 3.927 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592773 KHCRRSCVAAQZML-WNCULLNHSA-N 492.480 3.789 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C1CN3CCN(C1)CC2(Cc1ccccc1)C3 587790874 JKGWNIZYKDBYMP-VCEQYHADSA-N 470.430 3.808 0 1 JHAF COC(=O)[C@@H]1SCC[C@]12c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963928866 PMXMBCKSCWHWON-JTSKRJEESA-N 473.986 3.703 0 1 JHAF CCCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772628512 CVEIUHPHUNYADN-CRAIPNDOSA-N 466.504 3.937 0 1 JHAF CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CC[C@H](N2CCCC2)CC3)nc1NC1CCOCC1 1857597384 SEXXDGZEFCIZGQ-JOCHJYFZSA-N 478.641 3.816 0 1 JHAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4c(F)cc(F)cc43)cn2)cn1 1857767023 ZZMZFDCJQBUOOI-GMAHTHKFSA-N 465.504 3.797 0 1 JHAF Cc1ccc(NC(=O)c2ccc(P(=O)(O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1 1911586065 OFWRUVFFDFHNBX-UHFFFAOYSA-N 461.418 3.646 0 1 JHAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 61920995 ARYPFKSVELFPIH-JOCHJYFZSA-N 490.648 3.839 0 3 JHAF COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 61928252 QFZMHFOHLYNXIX-NRFANRHFSA-N 455.536 3.529 0 3 JHAF COc1cccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)c1OC 201458800 HLHLFBKHOOYZPJ-UHFFFAOYSA-N 497.617 3.653 0 3 JHAF Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc12 2498232 YQAUZPFEGFLEDP-UHFFFAOYSA-N 480.609 3.864 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4080832 RALCGHZNQVYHLK-SJBKTWHCSA-N 455.942 3.615 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 4295970 WBGTZXXQBMHCPK-RJWMVNQGSA-N 460.530 3.515 0 1 JHAF CCN(CC)CCC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964675 PBVCAJNWNZOHDS-UHFFFAOYSA-N 473.595 3.735 0 1 JHAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)cc3)N2C(=O)CN1C1CC1 15953775 MBKIHRKTMYIFIY-DENIHFKCSA-N 450.336 3.778 0 1 JHAF biogenic COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@@H](NC(=O)Cc3cccs3)[C@@H]1C(=O)N2 25176694 KNJKXJCYYLCNIT-NFBKMPQASA-N 495.988 3.971 0 1 JHAF biogenic CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]3[C@@H](C)[C@@H](O)O[C@@]3(O)C=C12 26402168 VUBFFVCJUJKTKT-NPKIOKOXSA-N 450.572 3.791 0 1 JHAF CC(=N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 26667145 FYTRCVXZEKSFCV-FQYQUSJJSA-N 484.600 3.659 0 1 JHAF O=C(N[C@@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)O)c1c(F)cccc1F 28978793 JIBBHPVMZOLTIA-QHCPKHFHSA-N 465.500 3.717 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCN(C)C)co2)cc1 82071722 NNJDOIGCODLFLO-JOCHJYFZSA-N 467.591 3.787 0 1 JHAF COc1ccc(CCNc2nc(N3CCSCC3)nc3cc(OC)c(OC)cc23)cc1OC 82127605 GKAZZUOFIGMMSW-UHFFFAOYSA-N 470.595 3.872 0 1 JHAF CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C 82167145 FCAAUIOUXPJMJR-SJHHFFFWSA-N 498.668 3.512 0 1 JHAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1 84669179 QQLUALUDFDCTAP-SFHVURJKSA-N 489.359 3.872 0 1 JHAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(F)cc2-c2cn[nH]c2)cc1F 95585749 RHJAMSNUANCABF-UHFFFAOYSA-N 453.427 3.939 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 95702288 XHAFUOMMLFRIKJ-XLNZFTOWSA-N 490.666 3.671 0 1 JHAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccccn2)O3)cc1 95729302 VYOBREYZYLLZHV-DYLHXGEVSA-N 490.604 3.504 0 1 JHAF O=C(CCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC3)ccc1-2 96938154 QPRPNWICMDKXPM-UHFFFAOYSA-N 460.578 3.747 0 1 JHAF CNc1ccc(-c2nc(=O)n(CC[C@H]3CC[C@H](C)O3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131447 FHPFSIJRJJGJIS-HNAYVOBHSA-N 485.548 4.000 0 1 JHAF CC1(C)OC[C@@H](CNC(=O)COc2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)O1 114800137 ZHSVGGLZOMQPJF-QGZVFWFLSA-N 473.529 3.556 0 1 JHAF CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3noc(=O)[nH]3)c2)cn1 118118546 XPCXMHBTJYVROB-UHFFFAOYSA-N 477.428 3.771 0 1 JHAF O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(c2ccccc2Cl)CC1 169091064 GVWJZKMEBATZSU-UHFFFAOYSA-N 462.981 3.855 0 1 JHAF COc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1OC[C@@H]1CC1(F)F 169709941 LMVOCVVLDAEMBQ-ZAAXVRCTSA-N 461.509 3.979 0 1 JHAF COc1cc(C(C)C)c(Oc2cnc(NC(=O)[C@H](N)C(C)C)nc2N)cc1I 202440452 DNKPFARKQSHTOR-MRXNPFEDSA-N 499.353 3.510 0 1 JHAF CC(=O)c1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12 208069900 OTKLZWHHJGCPLN-KRWDZBQOSA-N 459.897 3.564 0 1 JHAF CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]1(C)CCC(=O)O 238762015 XOLSJMIEVDNTJP-OASIGRBWSA-N 474.550 3.669 0 1 JHAF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)ccc12 586919271 YRJTZTSZRXVQQG-UHFFFAOYSA-N 497.573 3.612 0 1 JHAF COc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1F 586950417 VTCFOLNVKHIIBD-UHFFFAOYSA-N 455.467 3.950 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3csc(CNC(=O)OC(C)(C)C)n3)[nH]c2c1 587014557 SUQIMIYTCWWTFL-UHFFFAOYSA-N 465.601 3.742 0 1 JHAF O=C(N[C@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)O)OCc1ccccc1 587204380 XOOKWLBXBQSUIF-GFCCVEGCSA-N 454.227 3.526 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1O 587478471 HHQJBRJBPGBHGZ-UIOOFZCWSA-N 478.453 3.888 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 587478888 ACRZNTSNBPBOHO-LJAQVGFWSA-N 496.519 3.848 0 1 JHAF C[C@@]1(c2ccc(N3CCCS3(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615143 WNSVVDUAHKRWLE-URXFXBBRSA-N 451.500 3.809 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N3CCCS3(=O)=O)c2)N1 587846999 VUKMYBLWJHJXEL-XCLFUZPHSA-N 453.377 3.926 0 1 JHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cccn3c(Br)cnc23)N1 962700437 JJJQQXGEBRNEPW-ZFWWWQNUSA-N 458.209 3.943 0 1 JHAF CCOc1ccc([C@]2(C3CCNCC3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962981649 VKMYLRAEBRTKIP-WMZHIEFXSA-N 450.913 3.859 0 1 JHAF CCOc1ccc([C@@]2(c3cccc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963203049 JRXLFKYWHQGMFJ-AOJNWGRGSA-N 476.964 3.512 0 1 JHAF COc1ccccc1C1CC2(C1)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963687503 NQOYWCXBFMKENR-ZOMXXNOTSA-N 486.568 3.582 0 1 JHAF CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)cc1C 1772641122 WHUFRIOLMZHTPH-UHFFFAOYSA-N 470.581 3.745 0 1 JHAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccc(F)cc1)c1ncc[nH]1 1857631194 NCVIHHFKOXQFJV-PDWGEAQMSA-N 468.488 3.923 0 1 JHAF CCOc1ccc(Nc2ncc(Br)c(=NCCCN(C)C(=O)C3CCC3)[nH]2)cc1 1857643398 PVQVFVACJIWZEL-UHFFFAOYSA-N 462.392 3.864 0 1 JHAF CCCSc1nc(NCCNC(=S)Nc2ccccn2)c2nnn(CCc3ccccc3)c2n1 1857758837 ZBOAGPABHTYOIB-UHFFFAOYSA-N 493.666 3.760 0 1 JHAF Fc1ccc([C@H]2CCCn3[nH]c(=N[C@H]4[C@H]5CC[C@@H]4CN(c4cc(Cl)ncn4)C5)nc32)c(F)c1F 1911570997 CQJPGWWRMJAIPD-LZMALXGLSA-N 489.933 3.813 0 1 JHAF COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CCC(C)C)[C@@H]4CCC[C@H]([C@H]2[C@H]1C)N34 2356296166 KQSYWPVAEARNIJ-OUZOJPLHSA-N 473.610 3.771 0 1 JHAF O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 2617845 CUYNFUQCXAGXAW-UHFFFAOYSA-N 461.587 3.939 0 3 JHAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C 790414 WPPZDSLQRQYILT-VWPQPMDRSA-N 477.671 3.507 0 1 JHAF CC(=O)N[C@@H](Cc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1)C(=O)O 13474605 KPDIETWHICRCAP-DEOSSOPVSA-N 488.544 3.952 0 1 JHAF NC(=O)Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1 13524231 XWMLVGREWUWUGC-UHFFFAOYSA-N 472.611 3.738 0 1 JHAF COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1 28527042 BNXUKTBRYQQOIZ-UHFFFAOYSA-N 455.628 3.523 0 1 JHAF CN1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1 28896585 FBMRMTHKZVMVDV-UHFFFAOYSA-N 453.978 3.522 0 1 JHAF CN(CCC(=O)N1CCN(c2cccc(=O)n2C)CC1)CCC1c2ccccc2-c2ccccc21 45506051 MMJXGCWIYPSJMX-UHFFFAOYSA-N 470.617 3.558 0 1 JHAF CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccc(OC)cc3)c2C)cc1 72181437 UYXSAJPOOAJSMZ-QFIPXVFZSA-N 453.583 3.827 0 1 JHAF COc1ccc(C(=O)Nc2c(C(=O)N3CC(F)(F)C3)noc2-c2cc(Cl)c(O)cc2O)cc1 73223497 QCKQEYDGLASTLI-UHFFFAOYSA-N 479.823 3.758 0 1 JHAF CCCCN(CCCC)CCNC(=O)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(C)C 82082285 WGZWJZFKYADTHY-QHCPKHFHSA-N 486.613 3.843 0 1 JHAF CN(C)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82086195 LRTFCDIXPDLDBL-VWLOTQADSA-N 487.556 3.915 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95710399 XSIPLTIHFYCPSU-PKZJSCAISA-N 487.622 3.652 0 1 JHAF O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nc2ccccc2s1 149440311 YYPDCTGQRPNJJQ-HXUWFJFHSA-N 458.543 3.912 0 1 JHAF COCCOc1ccc2c(c1)[C@]1(CC(=N)N(CC(F)(F)F)C1=O)C1(CCC(OC)CC1)C2 169700452 ZCRIPRODVPMYDN-PZPSAWLHSA-N 454.489 3.853 0 1 JHAF CC(C)c1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NCC(C)(C)O)c1 169701828 LLBPAVZCNJLPGE-UHFFFAOYSA-N 489.580 3.764 0 1 JHAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1cccc(C(F)(F)F)c1Cl 207604216 MRNXLFVJQDPQCU-CQSZACIVSA-N 482.812 3.971 0 1 JHAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cc3)n2)n1 210611233 XMTCRKRHFLBROW-QFIPXVFZSA-N 458.497 3.738 0 1 JHAF COC(=O)Cn1nnc(-c2cccc(NS(=O)(=O)c3sc4ccc(C(C)C)cc4c3C)c2)n1 215578447 DUARPSPASPJACR-UHFFFAOYSA-N 485.591 3.960 0 1 JHAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4cccc(C5CC5)n4)nc3n2)C1)N1CCC(F)(F)C1 221408510 SSBZEBWOPUFBGU-MRXNPFEDSA-N 452.509 3.981 0 1 JHAF C[C@H]1CCO[C@H](c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)C1 586917945 YTNAOBOIURCGQG-GUYCJALGSA-N 458.501 3.973 0 1 JHAF CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC(=O)c2cc(C)cc(N)c2O1 587409160 KPNIUBYDVUXTFZ-RUZDIDTESA-N 486.590 3.566 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2c(Cl)ccc(F)c2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424614 QBKLQZOWXDHCCH-WSVYEEACSA-N 453.249 3.916 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2cncc(Br)c2)N1 587845488 AXPFQHNSRJPDPI-BMLIUANNSA-N 492.208 3.568 0 1 JHAF Cn1cc(I)c([C@@]2(C)c3ccsc3CCN2Cc2cccnc2)n1 963005140 HBERDYWKRVORAK-GOSISDBHSA-N 450.349 3.803 0 1 JHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(C3Cc4ccccc4C3)C(=O)[C@@H]21 1857600653 ASPYCBWPMRYMRJ-RQTOMXEWSA-N 466.474 3.959 0 1 JHAF CCO[C@]1(C)[C@H](O)CC[C@@H]2[C@](C)(C=CC3=CC(=O)OC3)[C@](C)(O)C[C@@H](OC(=O)c3ccccc3)[C@@]21C 2356647443 MXKOACMDOWPKFA-QISUTMMXSA-N 498.616 3.985 0 1 JHAF COc1ccc(-c2cc(=O)c3c(o2)O[C@]2(C)CC[C@@]4(O)C(C)(C)[C@@]5(O)CC[C@@]4(CO5)[C@@H]2C3)cc1 2356717457 RSYBHADEANEJMV-IBVOXDISSA-N 468.546 3.675 0 1 JHAF CCOCCCN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1OC 4373146 XNBZJMLYWVVLJU-JOCHJYFZSA-N 458.555 3.966 0 3 JHAF COc1cc(OC)c2c(C)cc(=O)oc2c1[C@@H](CCN1CCOCC1)c1ccc2c(c1)OCO2 13661242 WRZAFGQFVYYPHQ-SFHVURJKSA-N 467.518 3.702 0 3 JHAF O=C1NCN(c2ccccc2)C12CCN([C@H](CCc1ccccc1)c1nnnn1C1CCCC1)CC2 72139724 IWUKKKRFVRHODF-RUZDIDTESA-N 485.636 3.891 0 3 JHAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@H]21 12495974 WSBVSABEAXNERB-BKJSLFERSA-N 458.617 3.915 0 1 JHAF endogenous,in-man CCc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NOC)c(F)cc4F)c3c2C(C)C)o1 13645314 WJZSUSVUKVZGLF-UHFFFAOYSA-N 457.441 3.778 0 1 JHAF CCOC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13832566 MBVOKSJEXFTNPY-VXKWHMMOSA-N 474.598 3.915 0 1 JHAF COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@]3(OC)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 15272281 WNBKPKUETXQBPU-LWIQQOSISA-N 476.522 3.572 0 1 JHAF biogenic,in-vitro COc1cc([C@H]2c3c(n(Cc4ccccc4)c(=O)[nH]c3=O)N=C3CC(C)(C)CC(=O)[C@H]32)ccc1O 18086419 LAWLVUXSQUEIDX-YADHBBJMSA-N 473.529 3.522 0 1 JHAF CCOC(=O)C1=C(C)O[C@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O)[C@@H]2S1 26380253 KLQUNDOIRWHEPS-AWXZPXMJSA-N 486.586 3.801 0 1 JHAF CC(C)CCOC(=O)[C@@]1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1 29563251 HZEIFUHFVDGIJZ-BXEPQMNJSA-N 491.968 3.736 0 1 JHAF CC1=C(CO)C(=O)O[C@@H]([C@]2(C)O[C@@]34CC[C@@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@@H](O)CC(=O)[C@@]32C)C1 34827066 SYAAPYCBHNSHLM-DPAWWDGJSA-N 470.606 3.641 0 1 JHAF CCOC(=O)C1=C(C)O[C@@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O)[C@H]2S1 40447652 KLQUNDOIRWHEPS-BZJCUTCFSA-N 486.586 3.801 0 1 JHAF CCOC(=O)[C@@H](c1ccccc1)N1C(=O)[C@@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45299512 DUXLSADCCOAKMD-IQMFZBJNSA-N 492.503 3.988 0 1 JHAF CN1CCN(CC2(Nc3nccc(NCCc4cn(C)c5ccccc45)n3)CCCCC2)CC1 45322910 APNDGCMWEYDHMH-UHFFFAOYSA-N 461.658 3.985 0 1 JHAF O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2cccc(F)c2)c1=O 95601491 XQLXHIGCGPBKTR-UHFFFAOYSA-N 460.400 3.827 0 1 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CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)C1 29211061 FFRAPPYXWALJNF-SFHVURJKSA-N 488.032 3.701 0 1 JHAF OCCCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1 40865576 QPPLJZPHIKZFHE-UHFFFAOYSA-N 492.791 3.864 0 1 JHAF CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@H]2[C@H](C)CCC[C@@H](C)[C@@H]1OC[C@H]2O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]2O 43562008 UYNYEKFEWCFAHP-DQSHJJJUSA-N 450.616 3.548 0 1 JHAF C[C@H](c1ccccc1)N(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 49113554 GKZYRWXSTAMXNB-KNQAVFIVSA-N 464.537 3.758 0 1 JHAF COc1ccc(F)c(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1 73313111 WBBGIHPOPYLPCW-XMMPIXPASA-N 451.452 3.818 0 1 JHAF CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C1OCCO1 82061035 RSOFEISJPOBILT-DHIUTWEWSA-N 454.567 3.818 0 1 JHAF O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)cc(O[C@@H](CO)CCCO)c12 85569432 SQGZGPCAKBNMCX-HXUWFJFHSA-N 478.497 3.680 0 1 JHAF biogenic,in-vitro CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCCC1)[C@H](C)CO2 95691065 MAKKLZBPABPJBZ-XLNZFTOWSA-N 487.641 3.948 0 1 JHAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873835 SIYYEWYFNKARIB-BFLUCZKCSA-N 481.593 3.501 0 1 JHAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO 95875648 UGVXNRQJBFDHFZ-GPXNEJASSA-N 458.649 3.929 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95889015 CSQGJZBEQSOQQP-IMFGXOCKSA-N 473.913 3.839 0 1 JHAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12)N1CC[C@@H](O)C1 118386912 LUIHHEKOUMPZBZ-RDTXWAMCSA-N 478.450 3.827 0 1 JHAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccoc1 166376188 ACIXGVIVJZJKNT-UHFFFAOYSA-N 469.433 3.831 0 1 JHAF CCOc1ccc(B(OC(=O)c2ncccc2O)c2ccc(OCC)c(Cl)c2)cc1Cl 195225507 JZRZOUPEBBTNNN-UHFFFAOYSA-N 460.122 3.854 0 1 JHAF CC(C)[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCOCC1 206901182 AFZKWGSLARHOBC-JOCHJYFZSA-N 494.419 3.569 0 1 JHAF CC1(OC(=O)N2CCC(c3cc4cc(C5=CCN(S(C)(=O)=O)CC5)ncc4o3)CC2)CC1 215832568 OPONJXMKLSMFOP-UHFFFAOYSA-N 459.568 3.745 0 1 JHAF O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCCN2c1ncc(C(F)(F)F)cc1Cl 220244167 QZKFAPZUVJIKCJ-UHFFFAOYSA-N 471.848 3.875 0 1 JHAF C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)cc(F)c2Cl)C[C@@H](C(F)(F)F)OC(N)=N1 223530773 XOQVCCZUTDOIAW-KSSFIOAISA-N 455.799 3.879 0 1 JHAF O=C1C[C@@H](c2ccccc2)NC(=O)N1C[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)CC1 299866945 XBRITHHUJWJWPC-RSEQLOHWSA-N 474.605 3.825 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCN(CCO)CC2)cc1Cl 587541183 DODIZHQZMDOBST-BVAGGSTKSA-N 480.948 3.863 0 1 JHAF CC(C)(C)OC(=O)N1C[C@]2(CC[C@@H]1C(=O)O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580866 FEQMNBCLIKWSSQ-SKDDIYDISA-N 455.463 3.577 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594208 MAGKICYNHGKHLC-RNMIHPJCSA-N 453.491 3.891 0 1 JHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CN1CCN(c2ncccn2)CC1 587859453 JIZHVXGGXJHDOX-UHFFFAOYSA-N 461.353 3.508 0 1 JHAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(NCc3ccc4[nH]ccc4c3)nc21 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CN1C[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O 1772580076 ULFXLAIDIKUMBB-HTAPYJJXSA-N 482.943 3.532 0 1 JHAF O=C(O)c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1O 1772617721 PCXNBYXBECYESJ-UHFFFAOYSA-N 495.539 3.970 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)cc2[nH]1 1772620508 PMMIKGJKPMVVPC-VWLOTQADSA-N 458.474 3.599 0 1 JHAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1cncnc1 1772622337 SNEUXLHFVWHCKF-UHFFFAOYSA-N 454.600 3.769 0 1 JHAF CCO[C@H]1O[C@H](OC)[C@@]23CCC[C@@]1(C(=O)OC)[C@@H]2CC[C@@H]1[C@@H]3C[C@@]2(OCC)OC(=O)C=C2[C@@H]1C 1772630905 ADNPFDMFWUWOCF-JVCCKQDMSA-N 478.582 3.580 0 1 JHAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H]1CCC[C@@H](C(=O)O)C1 1772651704 HSVMLJWOQNTCAN-CABCVRRESA-N 489.569 3.719 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCC(Cc3ccccc3)CC2)cc1 2356300148 BDTXYCDTSCHCQH-ZONZVBGPSA-N 481.706 3.938 0 1 JHAF C[C@]12CC[C@H]3O[C@@H](CNC(=O)C4CCCC4)OC[C@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCCCC1 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CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=S)NC)CC(C)(C)O2 776149 FLLDPMGXPKECKV-KNQAVFIVSA-N 485.650 3.805 0 1 JHAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 4045511 XRWQDNLHKRAKRR-VCOUNFBDSA-N 468.554 3.563 0 1 JHAF COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1 8600273 IMQCTRWTDWLVKE-UHFFFAOYSA-N 485.606 3.693 0 1 JHAF O=C(O)C[C@@H](NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1 13472619 OTRLSMNUUKTGCC-HSZRJFAPSA-N 474.561 3.779 0 1 JHAF CC[C@H](C)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 13473819 PDUNJMPPBZALJV-JRQOHJIESA-N 455.507 3.502 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CN2 22933265 UYRONJVHVBKEPX-HOFKKMOUSA-N 472.589 3.819 0 1 JHAF O=C(O)C[C@@H](CC(=O)COC(=O)c1c(Cl)cccc1Cl)NC(=O)OCc1ccccc1 26937022 MSDDKDYPXDQVSU-CQSZACIVSA-N 468.289 3.879 0 1 JHAF O=[N+]([O-])/C=C(\NC1CCCCCC1)NS(=O)(=O)c1cnccc1NC1CCCCCC1 26961349 NHLQLNLEQMXFHD-LTGZKZEYSA-N 451.593 3.883 0 1 JHAF COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H](NC(C)=O)c1cc(O)/c(=N/Cc3ccccc3)ccc12 27716131 UIHATFHITHAIMP-RWUBSVTLSA-N 476.573 3.792 0 1 JHAF O=C(O)CCCC(=O)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O 28520939 IHKORQUJPBOIHN-VBKFSLOCSA-N 495.269 3.880 0 1 JHAF CN(Cc1cc2c(=O)c(C(=O)NCc3cccc(Cl)c3)cn(C)c2s1)C[C@@H](O)c1ccccn1 28901452 TUOXSRSZGSCDAC-JOCHJYFZSA-N 497.020 3.744 0 1 JHAF CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CCc2ccccc21 28952650 CMBXSZAUCLZFJC-FGZHOGPDSA-N 465.594 3.995 0 1 JHAF CC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C 33833000 GOTRIVVPSAQOKA-HZQJEFTISA-N 453.579 3.861 0 1 JHAF biogenic COc1cc(C(=O)N(CCCN2CCOCC2)C/C(C)=C/c2ccccc2)cc(OC)c1OC 34949043 PHFUSOBGWZEVDC-HEHNFIMWSA-N 468.594 3.980 0 1 JHAF CN1CCN(CCC(=O)N2CCC3(N(C)C)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 40953836 NFCINAUOLPUYFV-ZZHQNZCASA-N 474.693 3.887 0 1 JHAF Cc1ccc(NC(=O)CN2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)c(C)c1 58599328 IAIYOMUHQDWLTI-UHFFFAOYSA-N 466.589 3.993 0 1 JHAF CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1 71317244 VUZHFVNCCBPHDB-DEOSSOPVSA-N 472.593 3.796 0 1 JHAF COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82085075 QXUDOCNGUONVGN-QGZVFWFLSA-N 471.535 3.771 0 1 JHAF COC(=O)[C@H](Cc1ccc(OCCc2ccccc2)cc1)NS(=O)(=O)c1ccc(C)cc1 95562027 RDLZRDGONWXGAB-DEOSSOPVSA-N 453.560 3.679 0 1 JHAF O=S(=O)(c1cccs1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@H]2C1 95875649 UGVXNRQJBFDHFZ-CQOQZXRMSA-N 458.649 3.929 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO 95904084 WNHGXKKZDAYJOK-DKSSEZFCSA-N 454.358 3.583 0 1 JHAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n[n+]([O-])c2c1 96167722 ARXQDEXCUIKLLK-UHFFFAOYSA-N 482.588 3.987 0 1 JHAF CC#CC(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21 113768157 MCHPKOULFPNIOZ-IBGZPJMESA-N 452.518 3.882 0 1 JHAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cncc(N5CCCC5)c4)c3)ncnc12 114348283 SKTCDUXPKLCJIP-UHFFFAOYSA-N 467.533 3.588 0 1 JHAF Cc1ccc(C(C)(C)C[C@@](O)(Cc2cc3cc(S(C)(=O)=O)ncc3[nH]2)C(F)(F)F)c(C(N)=O)c1 116918215 KBCDLIHQEVOPOI-QFIPXVFZSA-N 497.539 3.578 0 1 JHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(F)c(Cl)c1)[C@@H](N)CC2 142873517 NTBOKHVFGJEWEM-KNQAVFIVSA-N 454.995 3.787 0 1 JHAF COc1cccc2c1[C@H]1CCN(CCCCN3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C=C[C@H]53)C[C@@H]1C2 169290180 JFLJSOJGVKQKJH-KSILKCJWSA-N 458.602 3.656 0 1 JHAF CC[C@H](C)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](C)CC)s2)s1 169697827 BGSSARUBGCFGFY-TXEJJXNPSA-N 456.663 3.877 0 1 JHAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2N2CCN(C)CC2)n[nH]1 220782760 PKRSQMYXNMABIS-UHFFFAOYSA-N 483.620 3.732 0 1 JHAF C/C=C(/C)C(=O)O[C@]1(Cc2ccc3c(c2)OCO3)C(=O)OC[C@H]1Cc1ccc(OC)c(OC)c1 238755196 NXAKWBMWSGBSNY-UNCZVANOSA-N 468.502 3.639 0 1 JHAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(C(=O)OCC)cc(Br)c2[nH]1)C(C)C 586933307 PHLJMWGAXDXWIR-OAHLLOKOSA-N 460.394 3.919 0 1 JHAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(Br)nc2[nH]1)c1ccc(F)cc1 587170944 VHHQJBPPUAAURL-KRWDZBQOSA-N 461.316 3.927 0 1 JHAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587185205 ZGFMTKMJADCXLV-GFCCVEGCSA-N 495.264 3.704 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587378874 WRVYCBXGZKDBBN-UNIVCBNLSA-N 495.528 3.912 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(O)nc(=O)n(-c3ccc(Cl)cc3)c2N)N1 587696384 KFJMOILWYFRXPD-XYZCENFISA-N 479.737 3.699 0 1 JHAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587766648 GZGIRYPFKPNZOD-CCQPRUGESA-N 489.385 3.930 0 1 JHAF COC(=O)C[C@]1(c2cccc(OC)c2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587804947 DNBWPPMQSKOIGV-XUSGNXJCSA-N 452.320 3.946 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1 587841134 PWVHAIWKUUYUIH-YEJXKQKISA-N 499.402 3.529 0 1 JHAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4snnc34)cc2)CC1 653754928 UIFOIRZEBSOJBJ-UHFFFAOYSA-N 474.608 3.505 0 1 JHAF Cc1ccc(NC(=O)[C@H]2C[C@H](C(=O)Nc3ccc(C)cc3C)N2NC(=O)c2ccncc2)c(C)c1 653819625 IOHQCUBPNAJLDH-DNQXCXABSA-N 471.561 3.680 0 1 JHAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)c1nccs1 653842800 XKEIGURBFSAWSQ-UHFFFAOYSA-N 486.489 3.646 0 1 JHAF CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)c3c(ccc(OC)c3OC)C[C@H](C)N2C)n1 962573415 RTKAIHBEPXXTFV-LMKMVOKYSA-N 484.984 3.946 0 1 JHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1cnc2[nH]cc(I)c2c1 963605801 HHPAPDMBCBLZDC-YBTHPKLGSA-N 463.319 3.982 0 1 JHAF O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1 1772609158 PNQGVSADKMNRHP-QXMHVHEDSA-N 462.487 3.610 0 1 JHAF O=C(NCc1cc(F)ccc1F)c1c(Nc2ccc(-c3ccccc3)cc2)nc(O)n(O)c1=O 1772619249 JNVJFCVWTLDRCD-UHFFFAOYSA-N 464.428 3.805 0 1 JHAF CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CC3)cccc12 1857587575 JSNVUWHDPLJARW-QHCPKHFHSA-N 493.629 3.993 0 1 JHAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 61907480 CVNFWRWHSUBBAS-SFHVURJKSA-N 455.492 3.572 0 3 JHAF Cc1ccc(C(=O)N(CCCN2CCCC2=O)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)cc1 758582 KZTWMCKCVHAABL-QFIPXVFZSA-N 463.578 3.851 0 1 JHAF CCc1cc(=O)oc2cc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C(=O)OC)c(Cl)cc12 2148987 ZKGKPBNFYHFKRJ-OAQYLSRUSA-N 494.931 3.995 0 1 JHAF biogenic CS[C@H]([C@H]1c2ccccc2N(C)C2=NC(=O)N(C)C(=O)[C@]21Cl)S(=O)(=O)c1ccc(C)cc1 5732627 CIUUFXLEJPMUSA-KGVIQGDOSA-N 492.022 3.660 0 1 JHAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)CC(C)C)c2=O)c1F 13580588 MAXNMKDHPDZTAV-INIZCTEOSA-N 475.511 3.833 0 1 JHAF CN(C[C@H](C(=O)O)c1ccc2c(c1)OCC2)C(=O)CC[C@H]1CCc2cc3c(nc2C1)NCCC3 13860647 ZBPWDXMZTZUZSY-VGSWGCGISA-N 463.578 3.587 0 1 JHAF Cc1nc2cc(OC[C@H](O)CN3[C@@H](C)CN(CC(=O)Nc4c(C)cccc4C)C[C@H]3C)ccc2s1 28022695 CLUUSUWGUDICIK-RZUBCFFCSA-N 496.677 3.995 0 1 JHAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755616 FSCJXQKDXZLROY-ZPMCFJSWSA-N 455.576 3.711 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)[C@@H](C)S5)CC3)c2c1 34250183 FWFZRZFZWHSMNO-NSYGIPOTSA-N 492.645 3.964 0 1 JHAF NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3cccnc3Cl)cc1-2 38455251 KAPYDEHFCFHWLC-UHFFFAOYSA-N 489.875 3.560 0 1 JHAF COc1ccc(S(=O)(=O)N2CCc3cc(Br)cc(NC(=O)c4ccncc4)c32)cc1 40764367 CZEJKYBCWAMZCL-UHFFFAOYSA-N 488.363 3.856 0 1 JHAF Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 58568661 OOYMOUZOMOQHKY-UNMCSNQZSA-N 482.577 3.875 0 1 JHAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCSC 82220373 FKIPTVDMQUIWEV-VXKWHMMOSA-N 462.656 3.673 0 1 JHAF CCCN(CCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2nc(N)sc2C1 95574829 YXOJSZBNFOORSL-FQEVSTJZSA-N 480.682 3.624 0 1 JHAF CN1C(=O)C[C@@]2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@@H]1CC3(CC[C@@H]12)OCCO3 95580055 GDKALKZMSYCZMM-HCYUJWNOSA-N 485.943 3.822 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C 95691067 DKSPUDZDLBRLRD-OUDXUNEISA-N 494.636 3.826 0 1 JHAF CC(C)(CO)Cc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175424 SVKGYMAWJYPRED-UHFFFAOYSA-N 457.538 3.597 0 1 JHAF Cc1c(Cl)nc(OC[C@H]2C[C@@H]2c2ccc3ncccc3n2)nc1NCc1nc(C)n(C)n1 114809555 PBDHUZPVMSXHEG-CABCVRRESA-N 450.934 3.613 0 1 JHAF CN(Cc1cccnc1)C(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 114867134 ICBLNAUTYHYELQ-UHFFFAOYSA-N 455.562 3.860 0 1 JHAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Cc1ccc(Cl)cc1 169353763 BVPVUSPPHFLKMI-NMMYMHLASA-N 454.954 3.789 0 1 JHAF CO[C@H]1CC[C@H](c2c(NC(=O)c3nc(-c4ccccc4F)sc3N)cnn2C)CC[C@@H]1N 169699461 JEDVVRARJJKKAC-PVUWLOKVSA-N 458.563 3.517 0 1 JHAF CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n(C)c12 197592356 MMLIICXIFXSGQA-UHFFFAOYSA-N 452.507 3.775 0 1 JHAF COc1ccc2c(c1)c(NC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]31)cn2C(N)=O 205054332 PJRHHGMZFALYJA-SVIJTADQSA-N 499.930 3.680 0 1 JHAF O=C(NCCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1)c1cn2ccccc2n1 207559105 NWVMEGNJSPJMDY-UHFFFAOYSA-N 462.985 3.868 0 1 JHAF O=C(NCCNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Cl)c(Cl)c1 217491836 HEQCUEOZTPFATQ-UHFFFAOYSA-N 467.172 3.856 0 1 JHAF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccccc2Cl)CC1 222076623 AVLDMTOEQZDPQR-UHFFFAOYSA-N 462.941 3.924 0 1 JHAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)[C@@H](c4ccccc4)N4CCCC4)cc23)c1 299827778 RNXVURJGQRKWTN-XMMPIXPASA-N 475.574 3.653 0 1 JHAF CCCOc1cc2nc([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2cc1Br 586937747 NGYYFUUVWLEREF-CWTRNNRKSA-N 498.399 3.523 0 1 JHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 586950790 CWKSDOGYXAASNK-UHFFFAOYSA-N 496.696 3.847 0 1 JHAF Nc1ncc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2n1 587110980 MAOIDNAIWZBVEK-UHFFFAOYSA-N 454.334 3.850 0 1 JHAF O=C1C[C@H](c2nc3cccc(I)c3[nH]2)CN1Cc1ccc(F)cc1F 587148280 HOQGRYACJQBNAN-NSHDSACASA-N 453.230 3.962 0 1 JHAF COc1cc2c3c(c1)O[C@H](c1cccc(C(=O)NCCNC(=O)OCc4ccccc4)c1)[C@@H](C2)C3=O 587433009 OLDYEDVHHWHKNY-BKMJKUGQSA-N 486.524 3.840 0 1 JHAF COCCn1c(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)nc(=O)c2c(C)cc(C)nc21 587863347 GUQZARZUFGTOHI-UHFFFAOYSA-N 473.455 3.935 0 1 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JHAF CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCC5CC5)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1 377819921 GVKZCTANMRKQFG-XPEZMSOHSA-N 457.615 3.879 0 1 JHAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(I)cc3[nH]2)c1 586931059 TYPQONBRCUSVNX-UHFFFAOYSA-N 455.321 3.865 0 1 JHAF COC(=O)c1ccnc2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc12 586963982 TWNSROJJIAXHPN-UHFFFAOYSA-N 456.915 3.529 0 1 JHAF CCc1cc(O)nc(SCc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)n1 586966523 HCMOGOZKRSWNLS-UHFFFAOYSA-N 471.564 3.723 0 1 JHAF NS(=O)(=O)c1cc([C@@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Cl 587606323 HAUFGJDKLUODOC-NFBKMPQASA-N 471.918 3.960 0 1 JHAF COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3c2)cc1C(N)=O 1857756905 GSXZGDUYHFVIHD-KRWDZBQOSA-N 463.538 3.826 0 1 JHAF CCN(CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1)Cc1ccccc1 1911584731 MGJGIGGEGAQZHA-UHFFFAOYSA-N 479.646 3.818 0 1 JHAF CNc1ccc(C(=O)C[C@H](O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C=CC=CC=C[C@H](O)CC(=O)O)cc1 2356328515 WUYVILXSKDFPJZ-GTSIROKXSA-N 473.610 3.826 0 1 JHAF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=CCC[C@H]1C 2356458244 JMMMWKAJHBCSAV-KWYTWIKJSA-N 459.583 3.566 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)([C@@H](C)OC(C)=O)[C@@]12C 2356598970 IHDHCFQKFYMCDW-LGTSOCORSA-N 492.653 3.676 0 1 JHAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)[C@@H]1c1ccc(C(F)(F)F)cc1 61958781 UWGJVMZFDOWUFC-GOSISDBHSA-N 458.458 3.869 0 3 JHAF CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O 95548722 LDHKSBFVNXRALT-IFOBJOEFSA-N 486.634 3.803 0 3 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)cc1OC 772963 QDVQLVIEUNIOGP-AFDWAYAPSA-N 460.958 3.972 0 1 JHAF COC(=O)C[C@@]1(C(=O)Nc2ccc(-c3ccccc3OC)cc2)CC(c2cccc(C(=N)N)c2)=NO1 13799279 PXTNTPBGYHDLNV-HHHXNRCGSA-N 486.528 3.711 0 1 JHAF CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@H](c3ccc(F)cc3F)S2)CC1 27525015 HHVRCNXDTGNIMZ-FQEVSTJZSA-N 461.465 3.521 0 1 JHAF CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1 34631303 JQPVQIFVPJCFHS-UHFFFAOYSA-N 456.395 3.502 0 1 JHAF Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(Nc3ccc4c(c3)OCO4)n2)cc1 45193623 LCXNLWURVAZQLV-UHFFFAOYSA-N 464.917 3.987 0 1 JHAF O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3C2=O)cc1 49036167 AMTIHSCEDFXUFY-UHFFFAOYSA-N 464.817 3.789 0 1 JHAF COc1ccc(Cl)cc1N1CCN(CCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1 72173495 KCBGUGDNPBJJQV-UHFFFAOYSA-N 470.013 3.968 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OC[C@@H]3CCCN3C)co2)cc1 82074600 CSGMRVAPHFXGEF-LADGPHEKSA-N 477.561 3.603 0 1 JHAF O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2ccc(Cl)cc2)n1 82086016 YXXPVMSSFDBMBD-NRFANRHFSA-N 499.036 3.601 0 1 JHAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 82208515 KSEGTEUIRFTJMT-NXCFDTQHSA-N 494.632 3.654 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccc(F)cc1 82214507 FYEYQFYZVNFPDG-AMMRNTOFSA-N 454.542 3.646 0 1 JHAF COc1ccc(Cc2nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c3c(C)noc23)cc1 84633127 XBDLMRNVSGJGIF-UHFFFAOYSA-N 460.519 3.584 0 1 JHAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@@H]2CO)cc1 95675387 YKQIDJUJSSSEIT-PWRODBHTSA-N 496.391 3.852 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C 95687885 COCYWSMJRJVTEJ-BVFVYWQFSA-N 467.610 3.694 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)CC1CCCCC1 95836195 IQYSMTYHXLACAW-IECBHUPTSA-N 471.642 3.767 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1)O2 95854329 KDZAXIGCEQOLPF-RNHFSVANSA-N 482.625 3.569 0 1 JHAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873839 SIYYEWYFNKARIB-GSLIJJQTSA-N 481.593 3.501 0 1 JHAF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1 95877134 KAWIPUFCWVTOPB-ZWEKWIFMSA-N 457.574 3.822 0 1 JHAF CCCC[C@@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O 96170046 PQTKWSBVWLMSOF-SFHVURJKSA-N 452.536 3.649 0 1 JHAF C[C@H]1C[C@@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](O)[C@@H]1O 96177768 XOLHOSWEJITMIO-SRKJRMGCSA-N 471.479 3.804 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCn3nc(C4CCC(CNC(=O)CC(C)C)CC4)cc32)c1 96910690 KFWFJVOYCRTGBQ-UHFFFAOYSA-N 458.628 3.837 0 1 JHAF CNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(COC2CCCCC2)C(C(=O)O)=C3C1 103524784 INRBATQWVDNIJF-DRPAQKCLSA-N 457.615 3.648 0 1 JHAF biogenic,in-vitro COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(F)c(F)c3)cc2[nH]1 136542408 ABUWAIFIVKCHQB-HSZRJFAPSA-N 450.401 3.873 0 1 JHAF CCc1ccc(COc2ccc(C3CN(C(=O)c4ccc(OCCO)cn4)C3)cc2OC)cc1 143589819 XYOJZGGXDBUXIY-UHFFFAOYSA-N 462.546 3.842 0 1 JHAF CCOc1cc(CCNC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)ccc1OC 168461092 QSEPFHVKRXWZJM-UHFFFAOYSA-N 461.562 3.619 0 1 JHAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696599 SXWHVKRXHQHWJP-NHCUHLMSSA-N 456.564 3.717 0 1 JHAF OC[C@@]1(CCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 194850382 HPOFBTJVKIPQOL-GUZBCREASA-N 475.629 3.814 0 1 JHAF Cc1cc(C(F)(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(CF)N=C(N)O[C@H]3C[C@H]32)c1 220649495 PZAOWJRRCHUWQH-CILWKZBWSA-N 458.362 3.838 0 1 JHAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1 223406535 WMRKCEAEBWUZOS-OAHLLOKOSA-N 462.554 3.641 0 1 JHAF CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]5[C@H]6CO[C@@]43O[C@@H]5CO6)C2)O[C@H](C)[C@@H]1O 255212075 GIBDEJWEHLGSCL-XDPVSEIFSA-N 490.637 3.576 0 1 JHAF CCNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1 261135842 MAINHEFPWNHALU-UHFFFAOYSA-N 460.582 3.579 0 1 JHAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=N[C@H]1CC[C@H](NC(=O)[C@H](C)N)CC1 473164861 CLDSORXCAORKJZ-RCBQFDQVSA-N 499.974 3.606 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cccc(C(=O)O)c4[nH]3)cccc12 586944789 ZRGPTUBXPUCZAY-IBGZPJMESA-N 495.605 3.629 0 1 JHAF Cc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c2nc(N3CCOCC3)cc(=O)n2c1 586989898 SAOKOVZAZZDRAF-UHFFFAOYSA-N 490.519 3.972 0 1 JHAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c(O)nc(S)nc5[nH]4)c3n2)cnn1C 587130845 YHYSIZOQVBHZKF-UHFFFAOYSA-N 483.508 3.664 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580522 INMBALFCMIAOPJ-RBJSKKJNSA-N 498.491 3.876 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@](O)(c2nccn2C)C(F)(F)F)N1 587709089 HWILSVOOVQKKDP-YKJXYISPSA-N 450.274 3.911 0 1 JHAF COc1ccc2c(c1OC)C1([C@H]3CC(C(=O)O)C[C@H]1CN(C(=O)OC(C)(C)C)C3)N(C)[C@H](C)C2 962625616 JNXGEILVQSLMGB-OAJOGWCCSA-N 474.598 3.753 0 1 JHAF N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N[C@H](CC(=O)O)c4ccccc4)ccc3c2)cc1 1772583048 BTUCLQIWMTZBRU-HSZRJFAPSA-N 497.511 3.705 0 1 JHAF CC(=O)N1CCN(c2ccc([C@H]3CN([C@H]4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1 1772609012 HONKOMBKMLYRBQ-AFESJLNVSA-N 450.602 3.511 0 1 JHAF CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C5COC5)cc4OC)c3)cnnc21 1857535547 IOTTZTQHPNEALB-UHFFFAOYSA-N 468.510 3.500 0 1 JHAF CC(C)(C)c1ccc(CN(Cc2ccnc(NCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1 1857616142 ICNBCCPDUNJCTC-UHFFFAOYSA-N 468.579 3.662 0 1 JHAF CCCC[C@@H](OCCOCCOCCOCCO)[C@H](O)CC=CCCCCCCCC(=O)OC 2356420632 IRAMXDFYUMBDLR-JWQCQUIFSA-N 490.678 3.815 0 1 JHAF CC(=O)O[C@@H]1C=C[C@](C)(O)C[C@H](C)CC=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]231 2356505979 WFSYATBEJTUDQA-RMMQDACASA-N 493.644 3.882 0 1 JHAF CC(=O)OC[C@@H](OC(C)=O)[C@@H](C=Cc1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1 2356574173 PJCBYROINUEMCX-LOSJGSFVSA-N 454.475 3.829 0 1 JHAF O=C(N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]2C1)c1cccnc1 2356846986 OSLBXKDJQRYCFR-ZJSXRUAMSA-N 452.514 3.607 0 1 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@@H]1c1ccc(C)cc1 95569760 HMWNPCNRBHKHAB-LJQANCHMSA-N 450.354 3.993 0 3 JHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(OC)c(OC)c3)c21 2928075 HCSOFKIGXQDNAV-UHFFFAOYSA-N 469.357 3.566 0 1 JHAF O=C1C[C@H](c2ccccc2)NCCCNCCCCN(C(=O)C=Cc2ccccc2)CCCN1 14681426 ASBBGSDFHKCHMP-AREMUKBSSA-N 462.638 3.529 0 1 JHAF biogenic C[C@@H](C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl 26944798 NEBZPOJAJPBLQF-XIKOKIGWSA-N 468.289 3.735 0 1 JHAF COCCN1CCOCCOCCOCCOc2cc(-c3cc4ccc(C(=O)OC)cc4[nH]3)ccc21 28339880 JOHOWWZDKCKKKP-UHFFFAOYSA-N 498.576 3.517 0 1 JHAF CC1(C)C(=O)N(C2[C@H]3CC4C[C@@H]2CC(c2nnn[nH]2)(C4)C3)C[C@@H]1COc1ccc(C(F)(F)F)cn1 36286269 JIPIIKUPMSVLEL-WBZSGIPQSA-N 490.530 3.623 0 1 JHAF O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1CCCN1[C@@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCCN12 58541758 KDUZXSLQFTZKGG-NVXDSCFRSA-N 469.372 3.931 0 1 JHAF COCCCNC(=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 82182514 YKZFWOBTMXBOMN-VWLOTQADSA-N 497.611 3.629 0 1 JHAF COCCCNC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC1(CCN(C(C)=O)CC1)O2 82182517 YKZFWOBTMXBOMN-RUZDIDTESA-N 497.611 3.629 0 1 JHAF COc1cc(CC[C@H](CC(=O)C[C@H](CCCO)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O 85595875 PQIMXECTPUFJMJ-SIKLNZKXSA-N 474.550 3.885 0 1 JHAF biogenic,in-vitro O=C(NCc1ccc(F)c(OC(F)(F)F)c1)[C@H]1c2ccccc2C(=O)N1CCc1ncc(F)cn1 95554293 FRIPQARTFVEBSI-HXUWFJFHSA-N 492.404 3.709 0 1 JHAF Cn1c(C(=O)NN2C(=O)CCS[C@@H]2c2ccccc2)cc(Br)c1Br 95560156 WMYIQFUPHXANRE-MRXNPFEDSA-N 473.190 3.859 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccc(F)cc1)[C@@H](C)CO2 95687520 RUNKNCANYHFKRM-XFAGBWLFSA-N 499.583 3.821 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)NC[C@H]1C 95693873 HNVRJEXAKGMODG-WHSLLNHNSA-N 482.606 3.642 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95702283 XHAFUOMMLFRIKJ-YDIMBITNSA-N 490.666 3.671 0 1 JHAF CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO 95899217 OWPXWWCVMFAFIQ-MZLICYQSSA-N 483.074 3.803 0 1 JHAF Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C(C)C)C(=O)[C@H]24)cc1Cl 101394666 KGPVADUPMQLQPN-DTUNTVCMSA-N 486.012 3.595 0 1 JHAF O=P(O)(O)C(Nc1ncnc2sc(-c3ccc([C@@H]4CC4(F)F)cc3)cc12)P(=O)(O)O 103276794 VVDXYOLRKZUNHL-NSHDSACASA-N 477.322 3.532 0 1 JHAF Cc1ccccc1-n1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2nncc-2c1O 103976367 SLFJNXIJYQMHLB-UHFFFAOYSA-N 495.362 3.844 0 1 JHAF COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OCCN(C)C 169348261 ZQEQGVQTEQLNII-ZHACJKMWSA-N 451.567 3.737 0 1 JHAF O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)CC1 195422564 UMAYQQWBCOMGCL-BACAXPLFSA-N 455.558 3.977 0 1 JHAF CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5nccn5C)cc4)cccc3c2F)CS1(=O)=O 219641246 KLANHRVIDUNZCQ-QHCPKHFHSA-N 483.594 3.913 0 1 JHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NC[C@H](O)c3ccccc3)cc2F)cn1 224725371 ZTVYZQXZWSEFBV-QFIPXVFZSA-N 464.522 3.544 0 1 JHAF O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@@H]1C[C@H]2Oc1ncc(C(F)(F)F)cn1 226093692 JUOCZJMNBUTRCI-XOKHGSTOSA-N 459.403 3.916 0 1 JHAF O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 261132101 LJEOXWDSLFLRNN-AQYVVDRMSA-N 454.615 3.832 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)Cc2ccccc2OC)C1 299881800 ORFPGWVZBCKKFM-YFNKSVMNSA-N 450.579 3.828 0 1 JHAF Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21 584905134 KYFZEWZCYBWMGN-GOSISDBHSA-N 467.573 3.620 0 1 JHAF in-vitro Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c(O)nc(O)nc4[nH]3)cc2)c(C)c1C 586951562 YNIFPMLHKMJSTQ-UHFFFAOYSA-N 453.524 3.774 0 1 JHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc5c(cc4[nH]3)OCCO5)ccc2s1 587033543 JJHPRDBRWOQYAB-UHFFFAOYSA-N 467.503 3.881 0 1 JHAF CCN(CC)c1ccc(-c2nn(-c3nc(Cl)nc4[nH]cnc34)c(=O)c3ccccc23)c(O)c1 587664441 CKTQMFXKTGCVIW-UHFFFAOYSA-N 461.913 3.924 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccccc1S(=O)(=O)N1CCOCC1 587863926 SPAZWLXSSODADG-UHFFFAOYSA-N 467.469 3.588 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(C(C)(C)C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962617130 BHUKWJQTFUUHKP-SIBVEZHUSA-N 489.565 3.899 0 1 JHAF CN1C(=O)C[C@H]2CN[C@@]3(CCN(S(=O)(=O)c4ccccc4)c4ccccc43)c3cccc1c32 963014876 ATAPNQJRACGRMU-HFJWLAOPSA-N 459.571 3.583 0 1 JHAF Cc1c(-c2ccc(N3CCC[C@@H]3C(=O)N3CCOCC3)cc2)[nH]c2cc(F)cc(F)c2c1=O 1772584502 QVKWSNIWCVBGCV-OAQYLSRUSA-N 453.489 3.609 0 1 JHAF COC(C)(C)[C@@H](NC(=O)Nc1cc2[nH]nc(N3C[C@H](C)O[C@H](C)C3)c2cn1)c1ccc(F)cc1 1772597930 WLGLGKXVLTZVCV-ZSDSOXJFSA-N 470.549 3.998 0 1 JHAF CNC(=O)N1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1 1772631360 QLQJRYRWQSZYCI-IYBDPMFKSA-N 483.623 3.650 0 1 JHAF Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cn1C(C)C 1772649508 WIXZEVOSAGTNOK-UHFFFAOYSA-N 489.544 3.920 0 1 JHAF COc1cc(-c2ccccn2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772656283 PYRXKZKABGHGEX-UHFFFAOYSA-N 492.488 3.989 0 1 JHAF O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CC[C@@]2(CCN(C(=O)C3CC3)C2)C1 1857748672 PVWNOELEFNMYJX-HHHXNRCGSA-N 474.536 3.540 0 1 JHAF C[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356288548 GPLMRQAKPOLIOE-XJUOHMSHSA-N 492.569 3.712 0 1 JHAF CC(=O)O[C@H]1C[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]2[C@@H](OC(C)=O)[C@@H]2[C@@H](O)CC(C)=C1C2(C)C 2356420525 DRUDFVNYDQVNSU-DFVRZNGHSA-N 450.572 3.715 0 1 JHAF CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O 13125816 LYJYACIAGPXUHS-KRWDZBQOSA-N 453.333 3.996 0 3 JHAF CCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1 95600230 JTONSJUAPIKBHT-SFTDATJTSA-N 464.006 3.685 0 3 JHAF CCC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@@H](C)c1ccccc1 95879179 KYTBACWSOVUGGS-YHUGRZRASA-N 489.616 3.583 0 3 JHAF CC(C)N(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccc(F)cc1Br 96019380 GZEREOWAGMVILA-UHFFFAOYSA-N 467.364 3.827 0 3 JHAF COc1cc2c(cc1OC)[C@H](C)N(C(=O)C1=CC3=N[C@@H](c4ccco4)C[C@@H](C(F)(F)F)N3N1)CC2 138074431 TZWANWMLWGNUCN-QSZISKGPSA-N 490.482 3.921 0 3 JHAF COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1 776173 IZNVOONIMDGWJC-XMMPIXPASA-N 466.578 3.943 0 1 JHAF Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)c(=O)[nH]c1=O 3596715 OQMPUIYQXGGVDT-XBSUGVOASA-N 468.402 3.700 0 1 JHAF COc1cc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc(OC)c1 3831879 IDZYCWBZDALJHR-UHFFFAOYSA-N 458.518 3.626 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1OC 4205254 LCCBHDTUICECIX-MMACOIQUSA-N 475.973 3.524 0 1 JHAF Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(-c5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O 26718285 UPIORTQCYDXUFS-LWUNZCMDSA-N 468.402 3.700 0 1 JHAF CN1CCC(CCNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)CC1 28711957 PRHXIRZWLRLTQL-UHFFFAOYSA-N 468.783 3.540 0 1 JHAF O=S(=O)(c1ccccc1Cl)N1CCC(N2CC[C@@](O)(c3ccc(Cl)cc3)C2)CC1 29126025 UKBMMFIGTSZCLE-NRFANRHFSA-N 455.407 3.740 0 1 JHAF CN1CCC(C2CCN(C(=O)[C@H](NC(=O)c3ccc(Cl)c(N)c3)c3ccccc3)CC2)CC1 34037258 RQUYVTCLKUYAJQ-XMMPIXPASA-N 469.029 3.974 0 1 JHAF COc1cc(OCc2ccccc2)ccc1CNCCCNC(=O)C1=CC(C)(C)NC1(C)C 40467029 CETIVGNLLOMTRZ-UHFFFAOYSA-N 451.611 3.957 0 1 JHAF C[C@@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1 72123037 KMJVCYPPUACVBA-YHYVQYDKSA-N 492.613 3.506 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)NCCCN3CCCC3)C2)cs1 82069551 TWPUDHOFWIECLF-LJQANCHMSA-N 470.639 3.663 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1OC 82197109 FVIYBGUNUAGEID-RGRNDWJTSA-N 450.579 3.897 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccccn1 95571196 UEIRNIQKIBOUIF-FHAGJXEFSA-N 485.650 3.550 0 1 JHAF O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O 95601116 DNINGYYWXPRQDJ-UHFFFAOYSA-N 460.400 3.827 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(F)cc1)CC31CCN(C(C)=O)CC1 95663985 TYRREMIAKIUKFD-HSZRJFAPSA-N 451.542 3.745 0 1 JHAF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95664895 MXLCRZSSJBTBSI-JBRSBNLGSA-N 463.484 3.835 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)N(C)C[C@@H]1C 95689401 ZXTSYIHAQFFGAZ-QQMNAOGKSA-N 472.561 3.906 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95715058 LZXHUUDTJFFTFM-WZOHSFFVSA-N 464.610 3.786 0 1 JHAF CCC(=O)N1CC2(CN(Cc3ccccc3Cl)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95868662 VFNFANPWAPFICX-OAQYLSRUSA-N 453.970 3.869 0 1 JHAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCCCC1 95885989 AJJNFICSFRNOLM-HXVUFMGFSA-N 494.632 3.991 0 1 JHAF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2 95900130 FSHRXRVHKASUJS-FEGXGRLVSA-N 483.540 3.867 0 1 JHAF Cc1ccc(NC(=O)N2CCC(c3cc(C)nn3-c3ccc(S(N)(=O)=O)cc3)CC2)cc1 96283717 NWEORMMJNVUPAT-UHFFFAOYSA-N 453.568 3.548 0 1 JHAF COc1c(F)cccc1N[C@@H](C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116736376 PKASHOPYBABVDP-HNNXBMFYSA-N 469.513 3.652 0 1 JHAF Cc1oc2c(c1CC(=O)Nc1nc(-c3cc(F)cc(C(F)(F)F)c3)cs1)c(=O)n(C)c(=O)n2C 139086854 OZYWCNZZAGZNJD-UHFFFAOYSA-N 496.442 3.601 0 1 JHAF Cc1nc([C@](C)(CC2CC2)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3(F)COC3)cn2)no1 146398525 KRIDTILPJXPYLF-WLRWDXFRSA-N 472.439 3.743 0 1 JHAF CN1CC[C@H](NC(=O)c2ccc(Oc3ccc(F)cc3F)c(-c3cn(C)c(=O)c4[nH]ccc34)c2)C1=O 146714581 DOWUWPUSHQOJHM-FQEVSTJZSA-N 492.482 3.565 0 1 JHAF Cc1ccc(-n2nc(-c3ccc(NS(C)(=O)=O)cc3)cc2NC(=O)c2cnn3cccnc23)cc1 204748878 KARVLMBKPJDNEG-UHFFFAOYSA-N 487.545 3.514 0 1 JHAF CC(F)(F)c1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)n2)c(Cl)c1 207571954 XPBAJSSGHKMEKU-MRXNPFEDSA-N 463.794 3.829 0 1 JHAF Cc1c(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12 250963140 UFYALPXWDKSQJZ-LZLYRXPVSA-N 458.628 3.579 0 1 JHAF CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]43)[C@H]67)C2)O[C@H](C)[C@H]1O 255209104 FGCNBHJIMQXNDU-IXHFUHRASA-N 488.621 3.845 0 1 JHAF CNS(=O)(=O)NC(=O)c1cc(Cl)c(COc2ccc3c(c2)CC(C)(C)CC3)cc1F 261112180 IFZBXLWNXNDZMJ-UHFFFAOYSA-N 454.951 3.767 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]1C(=O)O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580283 BVACQCWZZXEPDC-VRXSFPRUSA-N 455.463 3.577 0 1 JHAF CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587754149 JFGAJLNVMPLAIG-YUNKPMOVSA-N 459.356 3.796 0 1 JHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccccc1S(=O)(=O)N1CCOCC1 587866090 FJXXXJQIYXLKGF-UHFFFAOYSA-N 481.496 3.978 0 1 JHAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)COc2cccc(F)c2F)CC1 621476136 RRNAAEGGZOQHBQ-WKILWMFISA-N 452.885 3.620 0 1 JHAF CC(C)C[C@@]1(c2c[nH]c(C(=O)NCCCN(C)C)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962769595 SGSAGCVGJFMYFY-YKSBVNFPSA-N 478.559 3.632 0 1 JHAF CN1Cc2c(C3=CCN(CC(=O)N4CCC[C@@H]4CO)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21 1772569948 WUMKFHVFUATEHZ-GOSISDBHSA-N 493.558 3.530 0 1 JHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)cn2)C[C@@H]1c1ccc(C2CC2)s1 1772587546 XHCVKYQZJSSYOA-HXUWFJFHSA-N 486.663 3.508 0 1 JHAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nc5)cc4)c12)CCC3 1857579527 XOUDCKZTMKTPJC-UHFFFAOYSA-N 452.440 3.917 0 1 JHAF CCCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1 1857747833 XEXSGNRGTBSSOU-HXUWFJFHSA-N 486.642 3.803 0 1 JHAF CC(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@H]([C@@H](C)O)CC[C@@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356595409 FVYQZNYKHALJGD-VWSDAKHZSA-N 492.653 3.531 0 1 JHAF CC=C(CO)C(=O)OC[C@@H](CC=Cc1ccc(OC)cc1)[C@H](O)c1ccc(OC)c(OC)c1 2356624287 UKSHTLLRKNYMEI-PXDATVDWSA-N 456.535 3.947 0 1 JHAF Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)C(=O)N2 2356746331 OPXHLGNYZGUKKP-DOUCHOMGSA-N 476.536 3.644 0 1 JHAF CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccc(F)cc4)CC3)nnc12 8589752 VFCHPGXNLRROSP-UHFFFAOYSA-N 496.612 3.572 0 1 JHAF C[C@@H](NCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 13518546 DBFWHAOBJXLIKL-JIPXPUAJSA-N 468.601 3.732 0 1 JHAF CCC(CC)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13526975 MMGHHQMLYUHLGS-UHFFFAOYSA-N 481.000 3.765 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccc(C)cc1)OCO3 28361478 CEEKGQBYWYLYNM-NDEPHWFRSA-N 482.492 3.784 0 1 JHAF COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C)CC4)cc(OC(C)C)c23)n1 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O=S(=O)(c1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874796 YFFUWONLVFWUKY-VJGNERBWSA-N 462.615 3.967 0 1 JHAF COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncn[nH]c2=O)cc1C(C)(C)C 96929684 XAICPAJWJNBPFA-RMKNXTFCSA-N 454.552 3.680 0 1 JHAF C[C@H](Nc1ccc(F)cc1)c1cc(C(=O)N(C)CCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116735349 TZFZTVABVYTPBU-SFHVURJKSA-N 496.583 3.575 0 1 JHAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@H](C(F)(F)F)C2)CC1 169700306 KOFUTHQDVAFBLH-OAGGEKHMSA-N 459.538 3.557 0 1 JHAF Cc1cc(C(=O)N2CC(Nc3ccccn3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12 200261873 VJHALBVJIAUTGQ-UHFFFAOYSA-N 473.558 3.676 0 1 JHAF Cc1ccc(-n2nc([C@@H]3CCCN(Cc4cn[nH]c4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204745672 UPLCCYCVVMIKJC-HXUWFJFHSA-N 481.564 3.578 0 1 JHAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@](C)(c2cccnc2)c2ccc(Cc3ccccc3)cc21 219012305 YVIQEITUYVGNDI-BCAKYAHRSA-N 484.644 3.634 0 1 JHAF C[C@@H]1CN(Cc2ccc3c(-c4cnn(C(F)F)c4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1 221619526 DQYKLTXNJFBRJO-ADLMAVQZSA-N 469.414 3.744 0 1 JHAF O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@H](O)C2)c(-c2cncnc2)c1 224232142 UHBHXEYMLMAMQC-INIZCTEOSA-N 461.469 3.974 0 1 JHAF COc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1 261101277 GJYACPVUIOTYOV-VVOJOOEHSA-N 489.538 3.971 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)cc1OC 299882681 QDVQLVIEUNIOGP-DLZMCAEASA-N 460.958 3.972 0 1 JHAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299883031 QRSDYZFRPIMHON-ILZDJORESA-N 491.331 3.778 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c1 299884901 UQQWKUIQOAXPNG-ONTIZHBOSA-N 455.942 3.615 0 1 JHAF COC(=O)c1ccc(Oc2ccc3[nH]c(-c4cc(S(=O)(=O)NC(C)C)c[nH]4)nc3c2)cc1 586935191 FXSVKXSWIFEBEN-UHFFFAOYSA-N 454.508 3.824 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(Cc3ccc(NC(=O)c4cnoc4C)cc3)[nH]c2c1 587243969 DTRVZMVRNXWADN-UHFFFAOYSA-N 467.551 3.781 0 1 JHAF CN(c1ccc(-c2csc([C@@H]3CN(C(=O)OCc4ccccc4)CCO3)n2)cc1)S(C)(=O)=O 587923926 SFIYIQKCLHTHHZ-NRFANRHFSA-N 487.603 3.916 0 1 JHAF COc1ccc2c(c1)N(Cc1ccccc1)C=C(C(=O)O)[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962892736 DTMTVJDIOINUOI-HOFKKMOUSA-N 474.488 3.666 0 1 JHAF CCN1C=C(C(=O)OC)[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccc(C)nc21 963185612 RRWFWYYJCMZDRF-OPAMFIHVSA-N 495.885 3.802 0 1 JHAF CCOC(=O)CCC[C@@]1(c2ccc(OC)cc2OC)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963216940 ASNCCOFGHFPZMK-KCWPFWIISA-N 478.545 3.828 0 1 JHAF COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)nc12 1772610494 KSCJIJGRHCKCIY-UHFFFAOYSA-N 462.959 3.986 0 1 JHAF CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)cc4C(=O)O)cc3C2=O)cc1 1857596226 ALSRQFBDNNZDMT-UHFFFAOYSA-N 488.452 3.623 0 1 JHAF CCCCOC(=O)[C@@H](N[P@@](=O)(CO[C@@H](C)COc1nccc(=N)[nH]1)Oc1ccccc1)C(C)C 1911574067 TWDOBNLUSWLSBY-IZPYNVOCSA-N 494.529 3.860 0 1 JHAF COC(=O)C1=CCC[C@@H]2[C@]1(COC(C)=O)CC[C@H](C)[C@@]2(C)CCC1=CC(=O)O[C@@H]1OC(C)=O 2356493302 NRCPUYQCRMQAEF-FJKYGXDESA-N 462.539 3.634 0 1 JHAF CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=C(C)C(C)C)[C@]12C 2356566015 SZUXICHIYZJLOY-XYCCFREGSA-N 474.638 3.869 0 1 JHAF Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)sc(=O)n1Cc1ccc(S(C)(=O)=O)cc1 61908746 YFWJKYOFQNYSGV-UHFFFAOYSA-N 485.414 3.907 0 3 JHAF C[C@@]12C(=O)N(C[C@@H]3CCCO3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1 61949389 BSRPHDDYOZZSKP-SCLKNYADSA-N 466.965 3.796 0 3 JHAF COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCCCC1)C(C)=O 13746496 IUIUBUZQXJCBDQ-DEOSSOPVSA-N 476.621 3.738 0 1 JHAF O=C([C@@H]1COc2ccc(O)cc2O1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13864774 IEAKJRQVQSJMIN-DEOSSOPVSA-N 466.484 3.744 0 1 JHAF CCC[C@H](O)C[C@@H]1CC[C@@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1 14852485 SDBGPLZSWIQIOV-OQYVESBJSA-N 477.642 3.880 0 1 JHAF biogenic O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCOC1 14971931 HWJLJSNGWQKGOO-XLIONFOSSA-N 471.520 3.605 0 1 JHAF COC(=O)c1nc2cc(OC)c(OC)c(OC)c2c(-c2ccc(OC)c(OC)c2)c1C(=O)OC 26674028 SSWAWIZWFTUKCG-UHFFFAOYSA-N 471.462 3.518 0 1 JHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)/C=C/C(=O)Nc2ccc(Cl)cc2)cc1 28364432 DWWQIQAHGOQIJA-BUHFOSPRSA-N 455.923 3.788 0 1 JHAF CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)NCc1ccc(Br)cc1 28702181 BPKLRLGTANBULK-LJQANCHMSA-N 487.354 3.878 0 1 JHAF CS(=O)(=O)c1ccc(-c2noc(C3CCN(C(=O)N[C@@H]4C[C@@H]4c4ccccc4)CC3)n2)cc1 43059726 PPZAIZWNHZKGPM-NHCUHLMSSA-N 466.563 3.585 0 1 JHAF O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CCN2)CC1 45338913 JVAQCWQFAYIGHQ-UHFFFAOYSA-N 463.340 3.632 0 1 JHAF CC(C)(C)OC(=O)N1CCC(Cc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1 71329731 DUQSZAYMEFJTSL-UHFFFAOYSA-N 489.573 3.548 0 1 JHAF O=C1OCC(c2ccccc2)=C1c1ccc(OC[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 72114629 PCDQJHACLDTJDF-MHZLTWQESA-N 489.478 3.991 0 1 JHAF COc1cc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2CCNC(C)=O)ccc1O 82187812 ACBWZANDNWGUIW-INIZCTEOSA-N 460.538 3.559 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O 95680696 SFWDOJMIGHBNHY-ZYLNGJIFSA-N 497.640 3.619 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H]1CN(C)CC1CC1 95856726 SDJYLABYIVPCPJ-XMERXJNXSA-N 494.636 3.821 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 95887999 RSDXJJMFGLKBGQ-FJIJXJHWSA-N 485.625 3.892 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95891504 OXAKUXNRYZIRLE-DCPHZVHLSA-N 473.913 3.839 0 1 JHAF C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95900355 JUGVVXKOEIJUBH-AEDPIONSSA-N 464.562 3.687 0 1 JHAF CCOC(=O)Cn1cnc2c(-c3ocnc3-c3cc(OC)c(OC)c(OC)c3)ccc(OC)c21 96932380 VFKNQGHKSQMYBV-UHFFFAOYSA-N 467.478 3.956 0 1 JHAF O=C(Cc1ccccc1)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)NS(=O)(=O)c1ccc(Cl)cc1 100895725 MYFOQMDKPWDPGC-BWTSREIZSA-N 462.955 3.520 0 1 JHAF O=C(CSc1n[nH]c2c3ccccc3nc-2n1)CSc1n[nH]c2c3ccccc3nc-2n1 103886179 VSDUDOIPGMZUND-UHFFFAOYSA-N 458.532 3.682 0 1 JHAF CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccs4)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 103889320 YYVHBGOPRVFBMQ-BTKWVRSESA-N 476.554 3.663 0 1 JHAF CC1(C)OC[C@H](COc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)NC4CC4)c3n2)O1 114907446 SVIHXEVVNNRVEM-GHTZIAJQSA-N 495.555 3.632 0 1 JHAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@]21N=C(N)N(CC(F)(F)F)C1=O 141301228 FOWNFEGNIVNADT-YBHUKKOHSA-N 451.489 3.521 0 1 JHAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)[C@H]1C=C[C@H]2[C@H]2C[C@H]21 194942716 WFTIMJFBFXGYJJ-FHEJEKGWSA-N 473.539 3.661 0 1 JHAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cccc(C(F)(F)F)c2)cn1 218147911 VTTHQMCVZHLBRX-PBFPGSCMSA-N 474.443 3.832 0 1 JHAF COc1cnc(C(=O)Nc2cc(C)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(C)c1 223584398 PNFLNXGLLPYZMA-MGPUTAFESA-N 472.414 3.929 0 1 JHAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)Cc3nc(C4CC4)no3)cc2F)cn1 224754924 JCHQZGBGRBWLAS-UHFFFAOYSA-N 451.483 3.766 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 299888004 ZTCAKSSWEWTTFM-BRKWEVRTSA-N 471.598 3.573 0 1 JHAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3nccc(Br)c3[nH]2)cc1 586943874 HZAPVBWJHHNSNF-UHFFFAOYSA-N 463.382 3.970 0 1 JHAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586972252 FWCKBKDGHCDHET-QGZVFWFLSA-N 457.499 3.967 0 1 JHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1 587049578 RIEAOMUENYRJJT-UHFFFAOYSA-N 464.931 3.773 0 1 JHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(C(=O)OC)cc(Br)c3[nH]2)cc1 587226202 XCYADGQHXMXHBU-UHFFFAOYSA-N 475.299 3.610 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354924 WCKPSCVWNWFLGY-OZXSUGGESA-N 464.445 3.927 0 1 JHAF CC(=O)c1ccc2c(c1)[C@@](C(N)=S)(c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631726 QSBGFPAGTNBDBK-YADARESESA-N 454.548 3.665 0 1 JHAF COc1ccc(CNC(=O)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 1857633856 RNYPBICZIVDPPQ-LEABRGHYSA-N 466.537 3.594 0 1 JHAF CCOC(=O)C1=C(CN2CCOCC2)N(C)C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 1857753762 RZRJWNWBJFDZHS-IBGZPJMESA-N 478.977 3.518 0 1 JHAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2cccc(F)c2)C[C@@H]1CC1=NCCc2cc(F)ccc21 2356298811 COQGPGCXPWAYMX-WBVHZDCISA-N 462.518 3.502 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)C3CCN(C(C)=O)CC3)C=C2C)cc1 2356312143 CRCNEXVHOMGYGC-WEWMWRJBSA-N 497.680 3.931 0 1 JHAF COc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 4732247 PWLHFKBCVKKMRT-UHFFFAOYSA-N 451.342 3.558 0 1 JHAF COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1 13529941 JSJQUUOZSGSQMO-UHFFFAOYSA-N 480.521 3.895 0 1 JHAF CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1CC(F)(F)F 13553484 KFEMTAUJMSZDJK-AWEZNQCLSA-N 461.820 3.950 0 1 JHAF C[C@@H](NC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C)c1ccccc1 13557187 JSBLJFPGKGASNL-GOSISDBHSA-N 489.620 3.636 0 1 JHAF CC(C)(C)c1ccc(CN2CCCC[C@H](NC(=O)c3ccc(OP(=O)(O)O)cc3)C2=O)cc1 13558783 DYWKARYBKVIDMT-NRFANRHFSA-N 474.494 3.767 0 1 JHAF CN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 27521363 DAMOODMUQPJMGU-CYFREDJKSA-N 469.564 3.649 0 1 JHAF CC(C)[C@H](OC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H](CC(=O)O)C(=O)CF 28135182 XOYMMUDYVOUBBI-NQIIRXRSSA-N 460.458 3.550 0 1 JHAF COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccncc4)o3)C[C@H]2C(C)C)CC1 35442663 HDNNLCANSFXENV-HJOGWXRNSA-N 453.631 3.793 0 1 JHAF biogenic CC1(C)C(=O)N(C2[C@H]3CC4C[C@@H]2CC(c2nnn[nH]2)(C4)C3)C[C@H]1COc1ccc(C(F)(F)F)cn1 36286266 JIPIIKUPMSVLEL-OODHDTTNSA-N 490.530 3.623 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)c2ccco2)C1 82219870 GZCHGZYQAWGLJU-ZWKOTPCHSA-N 454.445 3.894 0 1 JHAF COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)(CCC(C)C)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)N34 85532526 KQSYWPVAEARNIJ-LMZRNUPZSA-N 473.610 3.771 0 1 JHAF biogenic,in-vitro O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 87613223 DKDRRZIRAAABEN-UHFFFAOYSA-N 452.946 3.679 0 1 JHAF C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95901519 SNGIXDWGPLKZOT-DPQCAWRDSA-N 487.556 3.596 0 1 JHAF COc1ccc(Cl)cc1C[C@@H]1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 96170396 FRZGFOUFNCVCKM-ZDUSSCGKSA-N 456.347 3.741 0 1 JHAF CC(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1 96927477 PHVOMNRWHQKFKN-UHFFFAOYSA-N 464.591 3.922 0 1 JHAF COC(=O)/C1=C/[C@H]2[C@@H](C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@@H]2C(C)C 100658970 VHZOZCRALQEBDG-BEMXCNERSA-N 496.604 3.737 0 1 JHAF in-vivo COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@H](C2)N(C)CC[C@]314 101096823 LCRBGGVXFPUISF-BWNJECQLSA-N 478.976 3.539 0 1 JHAF NC(=O)c1cc(-c2ccc3scnc3c2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12 113201268 WVMLAANYFHUCLH-UHFFFAOYSA-N 457.515 3.564 0 1 JHAF Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)nc(C(F)(F)F)nc34)cn2)cn1 145578960 LFSFXECXGVBSLN-UHFFFAOYSA-N 478.438 3.583 0 1 JHAF COc1ccc([C@@H](CC(=O)O)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1 148740899 RFCAFNGQFYTNPB-LJQANCHMSA-N 464.913 3.596 0 1 JHAF COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)Cc4ccccc4)C[C@@H]2N3C)cc(OC)c1OC 169291048 FKUUUFHXKIFGSF-IFXAWJMJSA-N 495.572 3.658 0 1 JHAF COC[C@@H](CF)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCCN(C)C)c(C)c12 169686616 GSQIELAMUKKVGA-MRXNPFEDSA-N 493.580 3.927 0 1 JHAF COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169696883 AYBDPRBWSXRQEE-OAQYLSRUSA-N 459.506 3.796 0 1 JHAF O=C1NC(=O)/C(=C/c2cnn3c([S@](=O)Cc4ccccc4)cc(-c4cccc(Cl)c4)nc23)N1 205038207 VQIJPCMGEFWSFF-SJKJCIOZSA-N 477.933 3.538 0 1 JHAF O[C@H](CNc1cc(-c2ccc3ncn(C4CCNCC4)c3c2)ccn1)CN1CCc2ccccc2C1 219778552 LZULXYOPMJLNKF-AREMUKBSSA-N 482.632 3.854 0 1 JHAF CC(=O)Oc1cc(OC(C)=O)c2c(c1Cl)C[C@@H](OC(C)=O)C=CCC[C@H]1O[C@@H]1C[C@@H](C)OC2=O 253652061 VULMAOHTGLWBHD-YDISMWLMSA-N 494.924 3.718 0 1 JHAF CCCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12 261177432 VFVIIGJPUABWCI-UHFFFAOYSA-N 474.609 3.969 0 1 JHAF 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462.594 3.570 0 1 JHAF COc1cc2c(cc1OP(=O)(O)O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OP(=O)(O)O)CC[C@@H]12 28870326 GLELPGMUMXTLBZ-SSTWWWIQSA-N 462.372 3.501 0 1 JHAF CN(C)[C@H]1CCN(c2ccc(-c3coc4cc(C5=CC[C@H]6OCCO[C@@H]6C5)ccc4c3=O)cn2)C1 36351610 MXYLYLDLHACXFI-BBVWWWHTSA-N 473.573 3.957 0 1 JHAF CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C)CC2)CC1 66074776 ROQBOFAWJUXJCQ-UHFFFAOYSA-N 499.681 3.838 0 1 JHAF O=S(=O)(c1ccc(Cl)cc1)N1CCN([C@@H](c2ccc(Cl)cc2)c2cncnc2)CC1 72103811 UYTWBOUCMRZPFA-NRFANRHFSA-N 463.390 3.879 0 1 JHAF O=C(NCc1ccncn1)c1ccc(Oc2ccc(/C=C/[C@]3(O)CN4CCC3CC4)cc2)cc1 72173295 UENRBBCWNNBMTO-RGPNDZKTSA-N 456.546 3.669 0 1 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 82190875 FHTXDUSHODAHNA-LPQLUBEWSA-N 494.632 3.808 0 1 JHAF CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CC(=O)CC4)[C@@]2(CCN3CC2CC2)C1 95558968 YVMLGEJOIINBCZ-BAEOQMNZSA-N 464.606 3.959 0 1 JHAF COc1cccc(CN2CC3(CCN(C(C)=O)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)c1 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COCCN1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2ccc(C(F)(F)F)cc2)CC1 198340372 MGOJNAPDZJKBIU-VWLOTQADSA-N 482.635 3.961 0 1 JHAF Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN6CCC[C@H]6C5)cc4c3)n2)c1 205652438 LVEMITMKKPCHJM-KRWDZBQOSA-N 476.972 3.676 0 1 JHAF COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(C)c1 223538241 UZGPYPZLRRIGMS-LIRRHRJNSA-N 458.387 3.810 0 1 JHAF CC1(C)CN(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1 223872715 PVJJFNSNIZOVEV-VWLOTQADSA-N 461.497 3.592 0 1 JHAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@H](C(=O)C(N)=O)c3ccccc3)C2=O)cc1 473240685 FQENXHIGWXNMBN-DEOSSOPVSA-N 474.557 3.996 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cn1c(=O)c(=O)n(C)c3ccccc31)(c1ccc3c(c1)CCC3)O2 587399617 LALWRWCXVZXQBJ-GDLZYMKVSA-N 481.552 3.640 0 1 JHAF CCOC(=O)c1cc([C@]2(c3ccccc3C(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587432664 YUKUSLCTUHISPF-NIYFSFCBSA-N 461.470 3.600 0 1 JHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc1)[C@@H](C2)C3=O 587450074 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CRDSTAKZMOOAOJ-GOTSBHOMSA-N 454.567 3.661 0 1 JHAF CCCCOCCOC(=O)[C@@H](NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1)C(C)C 82082624 PTUIZMPTZBJPJN-FQEVSTJZSA-N 464.584 3.942 0 1 JHAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@H](c1ccccc1)CN2)C1CC1 82210334 MAHBHLGTYDTKMZ-QFIPXVFZSA-N 452.514 3.575 0 1 JHAF O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@H](c1ccccc1)CN2)C1CC1 82228016 PHYOFCIKMXDRLC-SFHVURJKSA-N 471.344 3.729 0 1 JHAF CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN5CCCC5)c4C)CC3)c12 84603658 MYIRXQMHGQHKKB-UHFFFAOYSA-N 469.037 3.711 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccc(F)cc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95603344 DLQPGZNWCDDUSB-YTZAWJCFSA-N 499.583 3.821 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(C)C[C@H]1C 95688221 CVCHHDIHRAXKQN-DGGJZMOXSA-N 457.546 3.514 0 1 JHAF O=C(C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCC1 95784143 YWYUQRVTRSPYMA-BWKNWUBXSA-N 451.519 3.851 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2 95891472 QGPGDZBDPLAGRD-BKULYWANSA-N 497.567 3.507 0 1 JHAF O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2nccn2c1 96282758 MGVWDTNGPFPINJ-UHFFFAOYSA-N 460.437 3.511 0 1 JHAF O=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12 96929134 VVOSOZGTVRIAAV-UHFFFAOYSA-N 451.276 3.710 0 1 JHAF Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C)C2=O 103236936 BUOGRCHUCDFTJK-UHFFFAOYSA-N 457.895 3.862 0 1 JHAF C[C@@H]1CC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N(Cc2ccccc2)C1=O 299836057 FZPQMESFNIKSCV-XFMOIGNFSA-N 498.623 3.889 0 1 JHAF CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21 299863845 LRGYTDXXVVUMFV-UHFFFAOYSA-N 469.467 3.992 0 1 JHAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 299886938 YBDSRLSRPXTTJZ-AEMQDHBVSA-N 473.522 3.816 0 1 JHAF Cc1nc(S(C)(=O)=O)ccc1O[C@H]1CC[C@H](OC2CCN(C(=O)OC(C)C)CC2)CC1 473106862 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CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](C)c1ccccc1 13833760 BALDEWOSOSUCAN-QDSKXPNFSA-N 495.620 3.711 0 1 JHAF O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n2n1CC1(C2)OCCCO1 28352833 NMXDOHFVZVFKNE-UHFFFAOYSA-N 473.508 3.672 0 1 JHAF O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)[C@@H]2O 28523518 IJQVCFYGSGMSPC-RSXGOPAZSA-N 463.486 3.836 0 1 JHAF Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2I)c(C)c1 36152470 RSIFVVJVZOBAIM-UHFFFAOYSA-N 479.347 3.923 0 1 JHAF CN1CCN(CC(=O)O[C@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 40401410 VANYNAYYQKUCBP-MSQZBIEKSA-N 461.650 3.827 0 1 JHAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCC1)CC2 88260786 XQNZVPNZMRIJKI-CLJLJLNGSA-N 454.636 3.742 0 1 JHAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95675719 VDBDKUPLXIXHLN-DBVUQKKJSA-N 483.462 3.695 0 1 JHAF CCCC(=O)N1CCC2(CC1)CN(Cc1ccncc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868668 XEEBJIFCAREVQJ-HSZRJFAPSA-N 462.594 3.781 0 1 JHAF O=C1CCC(c2ccccc2)=NN1c1ccc(S(=O)(=O)NC(=S)NCc2ccccc2)cc1 103168332 DHMHCOUXNKECGX-UHFFFAOYSA-N 478.599 3.571 0 1 JHAF CCOC(=O)[C@H](C)N1C(=O)COc2cc(F)c(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc21 103220802 JVVJRXARNMQNOY-VIFPVBQESA-N 481.263 3.610 0 1 JHAF COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(C(C)=O)CC3)c12 117809315 LXSZIQSHGAAWFX-UHFFFAOYSA-N 478.936 3.546 0 1 JHAF Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 167013113 WPSTUURUTXEJCF-UHFFFAOYSA-N 483.454 3.503 0 1 JHAF CCC[C@@](C)(O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 169347773 CGHBSQDYWJWFTI-WZFILLBVSA-N 451.607 3.944 0 1 JHAF N[C@H]1CCCN(c2nc(-c3n[nH]c4cnc(-c5cccnc5)cc34)ccc2Br)C1 205256336 RCULPSICDMRUIS-AWEZNQCLSA-N 450.344 3.772 0 1 JHAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N3CCc4oncc4C3)[nH]c12 205654208 GLWBTSZZUQSKCZ-UHFFFAOYSA-N 454.494 3.597 0 1 JHAF CC(C)CN1CC(C(=O)NCCCCc2nc(-c3ccc(Cl)c(Cl)c3)no2)=C(O)C1=O 206883267 BBQNZVIUVLVRQA-UHFFFAOYSA-N 467.353 3.793 0 1 JHAF C/C=C(/C)C(=O)O[C@]1(Cc2ccc3c(c2)OCO3)C(=O)OC[C@@H]1Cc1ccc(OC)c(OC)c1 238736112 NXAKWBMWSGBSNY-QHHBUYROSA-N 468.502 3.639 0 1 JHAF CC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)n1 299831570 QSQIAXNZWRLSSO-UHFFFAOYSA-N 475.641 3.631 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(S)nc(S)nc5[nH]4)[nH]c23)cc1 586953660 PVUBFSIJKJRVMX-UHFFFAOYSA-N 484.588 3.888 0 1 JHAF O=C(c1ccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc2c1)N1CCN(CCO)CC1 587165533 YREQSXZCDBOAMH-UHFFFAOYSA-N 450.539 3.848 0 1 JHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1 587225251 ORCVEYUJONBHIB-UHFFFAOYSA-N 452.696 3.872 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596569 WIZXKQQTVFZFSF-RLWLMLJZSA-N 480.469 3.838 0 1 JHAF C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1 587654154 JATHIATYOYCJHH-HOTGVXAUSA-N 453.926 3.907 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587756712 LRQQXFHHHNRNIH-NPMABZOXSA-N 473.342 3.990 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)CCN2C(=O)c3ccccc3C2=O)N1 587761606 QGZGLRRKDBTXPL-ZLOXQWCVSA-N 473.342 3.983 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)Oc3c2c(=O)n(C)c2ccccc32)N1 587768583 KVUQBKRPDXTPKI-RKFFSXRUSA-N 457.299 3.527 0 1 JHAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)c(OC)c1 962896295 JPMFNEHIMOJMJX-RJWMVNQGSA-N 463.461 3.654 0 1 JHAF COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12 1772601498 MMSHMIINEQXXDW-UHFFFAOYSA-N 464.494 3.611 0 1 JHAF O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCC[C@H](CO)C2)c1 1857551581 YNKRPBDLTABRMP-ZDUSSCGKSA-N 458.914 3.654 0 1 JHAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@@H]1CC1=NCCc2cc(F)ccc21 2356449253 GTGPWZWPILJKLX-WBVHZDCISA-N 462.518 3.502 0 1 JHAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cccnc2)c1 598334 RRVPUOTYGRKZTK-UHFFFAOYSA-N 458.967 3.864 0 1 JHAF Cc1cccc(-c2cc([C@@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1 14956868 WNBXSHDGFJUTNR-QGZVFWFLSA-N 458.474 3.838 0 1 JHAF O=C1OC2(CCN(C(=O)c3ccc(-n4cnnn4)cc3)CC2)CN1Cc1ccc(Cl)c(Cl)c1 45202637 RVVSWWPFWJEUME-UHFFFAOYSA-N 487.347 3.596 0 1 JHAF N=c1oc2ccccc2cc1C(=O)NCCCCCCNC(=O)c1cc2ccccc2oc1=N 49784259 AANNFPCXPJLMON-UHFFFAOYSA-N 458.518 3.858 0 1 JHAF O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc2ccccc2c1 73223479 DWRIDLORHRQUGO-UHFFFAOYSA-N 451.530 3.847 0 1 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C 82190900 JNNAMBGLBKVBKI-WYRALFSOSA-N 494.632 3.808 0 1 JHAF CN[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cc(F)cc(F)c1 88260998 AZXWLSKDDWEMOJ-ZEQRLZLVSA-N 464.578 3.534 0 1 JHAF O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95602667 QUOXIPRDJDALTM-NSVAZKTRSA-N 459.565 3.882 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccnc1 95699622 FFYQIJPDCLHYEM-UMEGOILYSA-N 464.610 3.786 0 1 JHAF COc1cccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@H](c4ccc(C5=CCCCC5)cc4)[C@@H]3C2)c1 95796979 ACZHHJQQIHGUIJ-KYPHJKQUSA-N 461.562 3.856 0 1 JHAF COc1ccc(CN2CC3(CN(C(=O)C4CCC4)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc1 95865078 MGRGLNPUNWRIIF-VWLOTQADSA-N 489.616 3.625 0 1 JHAF COc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1 95877132 KAWIPUFCWVTOPB-OHSXHVKISA-N 457.574 3.822 0 1 JHAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)Nc1ccccc1F 95899739 FFPQCQKYNLBSFI-DFNUNTEISA-N 483.540 3.867 0 1 JHAF CS(=O)(=O)N1CC[C@@H](N(C(=O)COc2ccccc2)C2CCC2)C[C@@H]1c1cccc(F)c1 96910726 FDUIKROPOFOINN-FYYLOGMGSA-N 460.571 3.751 0 1 JHAF COc1cc2nc3c(c(N)c2cc1OC)CC[C@H](CNCOc1c(OC)cccc1OC)C3 103218946 ZKSFHGKLWAUISW-HNNXBMFYSA-N 453.539 3.582 0 1 JHAF O=C(Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)OC1CCNCC1 117123030 OZHDFLMHZXKKHO-MUUNZHRXSA-N 497.555 3.713 0 1 JHAF OCCNc1cc(-c2cnc(N3CCOCC3)c(NCc3cccc(F)c3)c2)c(Cl)cn1 141671361 JWMNGINJCKZUHW-UHFFFAOYSA-N 457.937 3.789 0 1 JHAF CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F 145813079 LICJLEMMLWALOW-SANMLTNESA-N 489.482 3.752 0 1 JHAF CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 148165561 ZIMAWRXMDLFVRO-IERDGZPVSA-N 473.907 3.892 0 1 JHAF Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccccc3Br)n2)ccc1[N+](=O)[O-] 202628693 HQHQMAGSCUMPSA-UHFFFAOYSA-N 496.329 3.706 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)NN4CCC[C@](CO)(Oc5ccc(F)cc5)C4)cc23)ccn1 217703101 OKBFPXPQTHMCPK-SANMLTNESA-N 475.524 3.623 0 1 JHAF C/C=C(\C)C(=O)O[C@H]1[C@]23O[C@@]2(C[C@H]2CC[C@H](OC(=O)/C=C\SC)[C@H](C)[C@@]21C)OC(=O)[C@@H]3C 257403561 DDMWYCBISCBTIJ-HANXQFERSA-N 464.580 3.767 0 1 JHAF endogenous,in-man CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299886259 WWUXZBCQENKQJA-AXISIGTESA-N 452.551 3.996 0 1 JHAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(I)cccc3[nH]2)cc1 586937034 CJUQHTDCPDARIF-NSHDSACASA-N 455.321 3.911 0 1 JHAF COc1cc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1F 586952859 MRRXLPNNSVVXHX-SFHVURJKSA-N 478.546 3.563 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c12 587025282 GLALKERWIZANGN-NEWSRXKRSA-N 472.636 3.950 0 1 JHAF CCc1ccc2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2CC(=O)O 587341726 XIBCFHZYFHMIJO-OZXSUGGESA-N 461.445 3.779 0 1 JHAF COc1cc2c(cc1OC)[C@H]([C@H]1[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]31)N(C)[C@@H](C)C2 962629373 HORSDCIOIUWEAX-JTXRLYQNSA-N 465.546 3.799 0 1 JHAF COc1cccc(/C=C/C(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)c1 1772607743 GWNXOMFQBIBQTR-NTEUORMPSA-N 456.546 3.892 0 1 JHAF O=C1c2cccc3c(-c4cc(=O)c5ccccc5o4)ccc(c23)C(=O)N1CCCN1CCOCC1 1772626198 SFKLVZZYJVSILF-UHFFFAOYSA-N 468.509 3.932 0 1 JHAF O=C(N[C@H]1CCCS(=O)(=O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772641215 DEEOOOFZPZFERR-HNNXBMFYSA-N 465.453 3.748 0 1 JHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnccn5)CC4)cc3n2)cc1Cl 1857602751 RLJGQXIHSYPBCZ-UHFFFAOYSA-N 450.930 3.789 0 1 JHAF CSCC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCSCC3)[C@H](O)[C@@H]1[C@H]2C 2356312865 KKXDQMOTFHRNHR-CTZGSYRMSA-N 497.752 3.709 0 1 JHAF COC(=O)CNC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356512323 REHGWUTXKUILCR-SGCKCHQESA-N 463.659 3.683 0 1 JHAF CC=C(C)C(=O)O[C@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 2356562747 CGJQCVCEFRUYAU-IBGZPJMESA-N 466.486 3.955 0 1 JHAF CCOC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNS(=O)(=O)c2ccc(NC(C)=O)cc2)C=C1C 2356640991 AIHDYVFTYHREPU-NNMXDRDESA-N 450.601 3.731 0 1 JHAF CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C(C)C)C(=O)c1cc(OC)ccc12 95569676 PKVBFEBWUXJCQA-BVAGGSTKSA-N 469.534 3.684 0 3 JHAF CCOc1cccc(Cc2cn(Cc3ccc(NC(=O)c4ccccc4)cc3)c(=O)[nH]c2=O)c1 1750733 IACGLRCGENGDBZ-UHFFFAOYSA-N 455.514 3.827 0 1 JHAF Cn1c(O)c(C(=O)C[C@H](Nc2cccc(N)c2)c2ccc3c(c2)OCO3)c(=O)c2ccccc21 3846575 NJUASHSXKYFTCK-IBGZPJMESA-N 457.486 3.981 0 1 JHAF biogenic CCn1c(CN2C(=O)COc3cc(OC4CCN(C(C)=N)CC4)ccc32)cc2ccc(C(=N)N)cc21 3954910 YTHGWGKRZLUTAJ-UHFFFAOYSA-N 488.592 3.711 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4081404 MEYCRBYEBNRLRV-SJBKTWHCSA-N 455.942 3.615 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@H]1CO2 22930661 YMYZKGIHGMHZDL-KMHFKXPTSA-N 463.578 3.536 0 1 JHAF CCN(C(C)=O)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 26498067 GYZLSKRUVXZPIG-DEOSSOPVSA-N 471.667 3.814 0 1 JHAF COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(OCCO)nc2cc1OCCO 26736103 HKZHBMYWZFUQLG-UHFFFAOYSA-N 496.560 3.625 0 1 JHAF CCCCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27101001 DWAGOXRYPXDHHS-BJKOFHAPSA-N 496.604 3.967 0 1 JHAF CCOc1ccc(N/C(=C(C(/Cl)=C(/Cl)NCCO)\[N+](=O)[O-])n2nnc3ccccc32)cc1 33917310 BLEKUQRNIUGZQT-XPWSMXQVSA-N 479.324 3.574 0 1 JHAF C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1 38240519 WJTKHEJZIPMAKN-QHCPKHFHSA-N 456.435 3.698 0 1 JHAF CN(C)CCN[C@H](CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 40767331 XYADYSRQRSGSFI-GOSISDBHSA-N 483.478 3.895 0 1 JHAF OCC1(N2CCC(n3c(N4C[C@@H]5CNC[C@@H]5C4)nc4ccccc43)CC2)CCCCCCC1 66112460 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COc1ccc(CNC(=O)[C@@H]2C(=O)C(=O)N(CC3CC3)[C@@H]2c2ccccc2C(F)(F)F)cc1 169693731 XPGIMJHHKZRREN-VQTJNVASSA-N 460.452 3.509 0 1 JHAF CCCc1ccc(C(=O)OC2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 202175983 LPFVWGASCWZGDN-AREMUKBSSA-N 484.547 3.718 0 1 JHAF CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CNCC3)ncc1Cl 299826567 MUKIFUUGPHFKCO-UHFFFAOYSA-N 465.004 3.902 0 1 JHAF COc1cc2oc(-c3cccc(OCCCCN4CCN(C)CC4)c3)cc(=O)c2c(OC)c1OC 473115909 VOSOJIJNKNNMAK-UHFFFAOYSA-N 482.577 3.892 0 1 JHAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587114136 WIVHHSGTYBSPLE-JOCHJYFZSA-N 457.456 3.737 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)nc2c1 587234980 BPKMHNXCXWRQND-UHFFFAOYSA-N 466.332 3.975 0 1 JHAF O=C(c1ccccc1I)c1c(CO)oc2cc(Br)cnc12 587275460 AKEJUEBMSQELGI-UHFFFAOYSA-N 458.049 3.918 0 1 JHAF COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587340401 SNHGOWYLGAKAMS-RQBNJVACSA-N 471.481 3.811 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCN(CCO)CC2)cc1Cl 587541186 DODIZHQZMDOBST-ZEQKJWHPSA-N 480.948 3.863 0 1 JHAF Cn1nccc1C[C@H](CNC(=O)OC(C)(C)C)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580432 HZGYUFPWLFQHMD-FBJLLXQBSA-N 479.533 3.840 0 1 JHAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@]3(c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)[C@H]21 962636463 WUPGEAORDBYLFD-NONMCJSKSA-N 457.523 3.550 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cccc(CN3CCOCC3)c2)N1 962921371 HALMLFHCQSSAOB-IZZNHLLZSA-N 460.530 3.705 0 1 JHAF O=C1c2c[nH]c3nccc-3c2N([C@H]2CC[C@H](CNCC(F)(F)F)CC2)CN1C[C@@H]1CCCO1 1772607258 ZCQXFBCVUJBTBL-ULQDDVLXSA-N 465.520 3.624 0 1 JHAF Cc1csc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)n1 1772630942 LFYDJAJWZASUGB-QHCPKHFHSA-N 472.517 3.902 0 1 JHAF O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1nc(C2CC2)nc2sccc12 1857629695 JFCFPCTTZWHKAE-UHFFFAOYSA-N 460.567 3.697 0 1 JHAF CCOC(=O)c1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cn12 1857763688 INAXYPSYIWRECQ-UHFFFAOYSA-N 488.472 3.661 0 1 JHAF CC[C@H](C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)([C@@H](C)OC(C)=O)[C@@]12C 2356662241 ISTGJAJSYUTWNZ-AYKMBNQXSA-N 494.669 3.755 0 1 JHAF CC(=Cc1csc(C)n1)[C@@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@@H](C)CCCC=C[C@@H]1O 2356754775 XHORAZNTIGWOJV-NIIJAPKJSA-N 493.666 3.847 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C4CCCCC4)CC3)CC2)cc1 201459051 DSMKCHWTSAWWRM-UHFFFAOYSA-N 475.699 3.862 0 3 JHAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1 1493879 PZJWSJORJOUILO-XVNBXDOJSA-N 458.967 3.966 0 1 JHAF COCCn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O 2466268 PJLBXYGLRWGCCA-UHFFFAOYSA-N 478.980 3.755 0 1 JHAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)Nc3ccccc3)CO[C@H]12 3841729 WXZWMAHODXGKNG-BSDSXHPESA-N 467.469 3.775 0 1 JHAF biogenic COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C1 8598621 VUDMWADCGXPIMK-MRXNPFEDSA-N 491.997 3.663 0 1 JHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 8681803 ADZYDUJXHKLXCN-IQFAIPDSSA-N 456.535 3.716 0 1 JHAF Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2 11971249 WEMAYYNTSNCHID-NRFANRHFSA-N 450.583 3.867 0 1 JHAF O[C@H](CSc1ncnc2nc[nH]c12)CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 22935762 OXJDZJMHDWKDKV-GMAHTHKFSA-N 495.052 3.867 0 1 JHAF Cc1nnnn1CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28978328 BAPPJDHHRPNBPT-CQSZACIVSA-N 484.409 3.845 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)nc2n(CC)c1=O 29056402 PSHSAHVUUAGSSH-UHFFFAOYSA-N 479.928 3.536 0 1 JHAF COC(=O)[C@@H]1C[C@H](OCOC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 29131374 FRUCKVROBALDJE-BYDLNXCSSA-N 462.539 3.836 0 1 JHAF in-vivo N=C(N)NCCC[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)NCc1ccc(C(F)(F)F)cc1 38149850 DESPDFUCPDKKPM-QGZVFWFLSA-N 491.539 3.598 0 1 JHAF COc1cc(CCN(C)C)c2c(c1O)Sc1c(O)c(OC)cc(CCN(C)C)c1S2 59031597 RWNYZOWLVCTMIB-UHFFFAOYSA-N 450.626 3.939 0 1 JHAF biogenic CCCCc1nc(C)c(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 73277946 POFJMXLUMXVGIO-UHFFFAOYSA-N 486.576 3.895 0 1 JHAF COc1cc2nc(NCCCNC(=O)c3ccncc3)nc(NCc3ccccc3)c2cc1OC 82118805 FFODSTNSZNQVNC-UHFFFAOYSA-N 472.549 3.886 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2Oc2ccccc2)C1 82198322 JVGAZISYPNOVLD-ZXHYAQOVSA-N 483.609 3.797 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95666543 XLNLJXSDULDUPK-YTAKYCMFSA-N 471.598 3.584 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1ccccn1 95699708 QSEJYNGOCYTBNI-WOVHNISZSA-N 499.677 3.940 0 1 JHAF COCc1cn([C@@H]2C[C@@H]3O[C@@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3ccc(OC)cc3)cc2)nn1 95869139 FXJPBQBFHDUEIR-QXLMEFJZSA-N 493.604 3.971 0 1 JHAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@H]3CCc4cc(O)ccc4[C@H]3C2)CC1)c1ccccc1 100820705 WVLBEZFZHMDGBG-VCWUMBODSA-N 467.635 3.967 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)CP(=O)(OCC)OCC)C1 104639069 RLIWSLFUTFMQLS-NNWRFLSQSA-N 480.542 3.842 0 1 JHAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ncc([C@H](O)CO)cc2Cl)CC1 146327599 ZPHYKOVFFUOLRW-MRXNPFEDSA-N 479.286 3.787 0 1 JHAF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3ccc(F)c(F)c3C(=O)N2)CC1 205125947 NBOCLAVUAMVTPH-KRWDZBQOSA-N 489.906 3.683 0 1 JHAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1 221229486 ULHZNNDCQOQPAS-HNAYVOBHSA-N 467.501 3.541 0 1 JHAF C/C(=C\[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C/C[C@@H](O)[C@@H]1C 238741916 SBOCUPFPPJWMJW-JHKKMVOOSA-N 459.583 3.566 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cnc(-c5cnn(C)c5)s4)[nH]c3c2)cc1 587020944 DHUBLJIHUMSVTE-UHFFFAOYSA-N 466.548 3.896 0 1 JHAF CC(C)(C)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2n1 587140311 YNSUASWQTAZJJD-UHFFFAOYSA-N 497.390 3.845 0 1 JHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N(CCOC(C)=O)CCOC(C)=O)cc1)CC2=O 587470608 UKZSWQDQPSMNAO-RUZDIDTESA-N 469.534 3.984 0 1 JHAF COC(=O)c1cc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1C 587540331 NIZRSJYWDMWKJZ-OXQOHEQNSA-N 458.264 3.983 0 1 JHAF CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1 587655234 XVAJKZSAPUOCRJ-UHFFFAOYSA-N 483.933 3.938 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587809347 PVBITIAMMXMROK-DMZKTXOQSA-N 464.331 3.897 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587842899 HCWZJFINSGKRBB-KSYCPYKJSA-N 476.799 3.730 0 1 JHAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc(Cl)cc5[nH]4)CC3)cc21 653701681 BNUXRERZIGGGSD-UHFFFAOYSA-N 483.931 3.711 0 1 JHAF CCCCOC(=O)C1=C[C@]2(CC(C)(C)O1)N[C@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 962645085 UMABZSWQKHTBRZ-LHSJRXKWSA-N 457.445 3.806 0 1 JHAF CCN(CC)CC1([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CCCC1 963700969 HDRKCSJDVRSOJA-GSDHBNRESA-N 493.648 3.743 0 1 JHAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@H]2NCCC=C2C2=CCOCC2)cc1F 1772624040 NAIKLCPWGSZUAU-QGZVFWFLSA-N 485.990 3.750 0 1 JHAF CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C)n3)ccc21 1772647144 ZGXLGTVBNZQWBB-UHFFFAOYSA-N 499.575 3.777 0 1 JHAF Cc1nc2sc(C(=O)NC[C@H](C)c3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F 1857605218 WUSFNASFKWPOOP-NSHDSACASA-N 463.529 3.547 0 1 JHAF O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CC2(CCN(C(=O)C3CC3)CC2)C1 1857747324 DZHLUKAKWQNXMK-UHFFFAOYSA-N 474.536 3.540 0 1 JHAF CN(C)CCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc(O)c2cccc(O)c2n1 1857771978 YHUBSZRUOFEVEE-FQEVSTJZSA-N 488.632 3.529 0 1 JHAF CCN1CC(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)O[C@@H](Cc2ccccc2)C1=O 2356690532 BFSIKMSQNXJMBS-QHCPKHFHSA-N 471.513 3.508 0 1 JHAF COc1ccccc1-c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC2(CC(=O)O)CCCC2)n(C)n1 2356832356 IAOHZWSBHHTAOT-TUNNFDKTSA-N 494.636 3.815 0 1 JHAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)NCc3ccccc3F)ccc1O2 787880 SLINTMXSITZHDE-DHLKQENFSA-N 495.595 3.729 0 1 JHAF Cc1ccc(C)c(N2CCN(C(=O)[C@@H](NS(=O)(=O)c3cccs3)c3ccccc3)CC2)c1 4787698 RABZJNFKDXPLPL-QHCPKHFHSA-N 469.632 3.733 0 1 JHAF CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncco1 13780908 DSGGUAOBWFVWOV-YZIHRLCOSA-N 499.608 3.934 0 1 JHAF COc1ccc(C(=O)Nc2ccnn2Cc2cccs2)cc1S(=O)(=O)N1CCCCCC1 24768143 VAMGCCVKLOMJRX-UHFFFAOYSA-N 474.608 3.819 0 1 JHAF COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccccc3)c2=O)cc1 25423300 UZDVANWBUJCTOR-MJGOQNOKSA-N 458.518 3.760 0 1 JHAF biogenic O=C(O)C[C@@H]1CC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21 29128586 RFSKOWNIHJBANN-SFHVURJKSA-N 483.528 3.918 0 1 JHAF CC(C)[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN(C)C 45167012 IHVMZZYBVXACCU-FQEVSTJZSA-N 452.382 3.798 0 1 JHAF CC(=O)N[C@@H]1CC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]2C1 49066529 ZNLUTNOVRZNDGL-QDUSTFBWSA-N 455.910 3.985 0 1 JHAF Cc1ccc(N2CC[C@@H](O)C2)cc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O 59298819 WPHOSKGCIALKIW-MRXNPFEDSA-N 481.902 3.727 0 1 JHAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081355 HBVMXQAQSMSCEK-NRFANRHFSA-N 498.624 3.941 0 1 JHAF COc1cc2nc(N3CCCC3)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC 82129997 LVYZGGHHVXNPCK-UHFFFAOYSA-N 454.527 3.885 0 1 JHAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 82220176 AXFQGJFEKJPCTQ-PMWMKWCKSA-N 494.632 3.943 0 1 JHAF O=[S@@]1[C@H]2C[C@H](S(=O)(=O)Oc3ccccc3)[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 84653400 KUHHSCIODOMMMM-OEWNTPTHSA-N 468.552 3.689 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)NC[C@H]1C 95662919 BTAIGOZCFZRKBT-VVBPWWLESA-N 458.534 3.563 0 1 JHAF O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2)Nc1ccccc1F 95899736 FFPQCQKYNLBSFI-WAAPLTFYSA-N 483.540 3.867 0 1 JHAF COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccc(C)cc2)c1 101520868 LXGHDKALMPGMCW-RJGXRXQPSA-N 458.470 3.753 0 1 JHAF Cc1cc(-c2noc(-c3sc(C)c(CC(C)C)c3C)n2)cc(C)c1OC[C@H](O)CNC(=O)CO 103257899 AXAPDELCHKZJAZ-LJQANCHMSA-N 487.622 3.745 0 1 JHAF Cc1nn(C2CCOCC2)c2sc(C(=O)N[C@H]3CC[C@@H](N4C[C@H](C)O[C@H](C)C4)CC3)cc12 114765385 IGHPKPXKULGYLF-YOQCTACHSA-N 460.644 3.908 0 1 JHAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)NCCO)c2)cc(-c2ccc3ncsc3c2)n1 141824262 BDMSYUIWLSIUKQ-OAHLLOKOSA-N 463.563 3.722 0 1 JHAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 299873604 ABKYFLIEYYGTAK-OTXZSLPXSA-N 480.605 3.515 0 1 JHAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H](C)CN(C)C 299883010 QQRPEJSHMIKFGH-KBJGYGKASA-N 464.563 3.692 0 1 JHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)c(F)ccc3[nH]2)cc1 586947402 XOWZLSJGJCPOHF-GFCCVEGCSA-N 454.321 3.589 0 1 JHAF Cc1nc2[nH]c(CCN3C(=O)COc4cc(Br)ccc43)nc2cc1Br 587000796 VRNJDDVPVHXLQM-UHFFFAOYSA-N 466.133 3.759 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3nnn(Cc4ccc(Cl)cc4)c3C)[nH]c2c1 587074088 REKVYKHTBSYXAI-UHFFFAOYSA-N 458.975 3.862 0 1 JHAF O=C(c1c(CO)oc2cc(Br)cnc12)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 587275749 FLJCMJGPBCZCMH-UHFFFAOYSA-N 497.342 3.505 0 1 JHAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)NCc1ccc2c(c1)OCO2 587658385 OHMIBKIQWDZFHE-UHFFFAOYSA-N 451.454 3.993 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587805218 DTHXYCDLQSTLMX-GTJPDFRWSA-N 450.304 3.507 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cn(-c2ccc(F)cc2Cl)nn1 963146694 NOJCFTXCTSDSLR-HZPDHXFCSA-N 479.921 3.852 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1cnc(C)nc1N(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963806296 GIHFBOREGLLFMM-DEOSSOPVSA-N 499.571 3.707 0 1 JHAF C[C@H](C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772574123 HJFXUSVGYPCBDR-DJPFJPOOSA-N 463.500 3.963 0 1 JHAF CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2c(F)c(F)c(N3CCOCC3)cc21 1857746674 ARFBGDDVMDOWRJ-UHFFFAOYSA-N 455.505 3.846 0 1 JHAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@@H]3c2ccc(F)c(F)c2F)ncn1 1911576873 XGTZKVXMDSWEOE-CLMWXKPWSA-N 483.542 3.858 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@@H](NCc2ccc(C(F)(F)F)cc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c1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 769565 UVIPWRXUAQESEC-MDBQKXLBSA-N 487.600 3.963 0 1 JHAF CN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2ccc(F)cc2)no1 12482076 RGYNHAVMFVTZKN-GOTSBHOMSA-N 464.585 3.920 0 1 JHAF biogenic COc1ccc(-n2nc(C(=O)NCC(C)C)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1 13491656 URPLNKAYRLRCGE-UHFFFAOYSA-N 489.576 3.755 0 1 JHAF Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCNCC4)cn3)ncc12 13641661 UMGDWRVORSQYCX-UHFFFAOYSA-N 498.429 3.916 0 1 JHAF COC(=O)c1cccc(/C(Br)=C/c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 13648801 MAZOHOPMGBVQKI-JVBNVIDGSA-N 491.313 3.967 0 1 JHAF Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)C(C)(C)N)c(C)c34)ccc2[nH]1 29134383 DCAYLEMIOBABRN-CYBMUJFWSA-N 455.490 3.807 0 1 JHAF CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1 29475175 OHKQPFRKBBIWTC-GOSISDBHSA-N 463.571 3.575 0 1 JHAF Cc1noc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 35783877 GCVTWZLIFHQGCQ-VXNXHJTFSA-N 464.610 3.733 0 1 JHAF CS(=O)(=O)c1ccc(C(=O)NCC[C@H](c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1 43077906 DNQNCWYXHIIHGR-HSZRJFAPSA-N 489.590 3.585 0 1 JHAF CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3ccc(F)cc3)ccc21 73273557 HLYDCJKHIOYAQB-HHHXNRCGSA-N 492.551 3.867 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)co1 82072400 UODUIGIPMLTZFS-HXUWFJFHSA-N 465.506 3.930 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)[C@@H](C)CN3)cc1 82211398 JYXJTNHIWAFDQS-ZDUSSCGKSA-N 488.375 3.922 0 1 JHAF COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(N)=O)c1 84617652 MLFCJHOGZMGVGN-UHFFFAOYSA-N 476.967 3.708 0 1 JHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@H](NC(C)=O)CC2 88260932 KPJAUMQJYMYINR-LOSJGSFVSA-N 460.615 3.865 0 1 JHAF O=C(NCCCNc1nc(Nc2cccc(N3CCOCC3)c2)ncc1C1CC1)C1CCC1 95562978 IBJXOEFBZCQHEA-UHFFFAOYSA-N 450.587 3.653 0 1 JHAF O=C(C[C@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95677339 KKHGDJJULHRULI-UODIDJSMSA-N 472.541 3.600 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C 95690100 HUUYFVWWRMTXKP-RRQZXNHTSA-N 499.652 3.948 0 1 JHAF CC1(COc2cc(F)c(C(=O)NS(=O)(=O)N3CC(F)C3)cc2C2CC2)CCC(F)(F)CC1 142306179 NQIWPCHPOPDRIF-UHFFFAOYSA-N 478.508 3.926 0 1 JHAF CC[Si](CC)(CC)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1 170125952 SSNZAKDSKQRETB-UHFFFAOYSA-N 463.745 3.938 0 1 JHAF O=C(O)CCC/C=C/C[C@H]1[C@H]2CC[C@@H](O2)[C@H]1CNC(=O)CNC(=O)CCCC1CCCCC1 261097557 FROYJQAZOBNQDJ-ONQMMAKESA-N 462.631 3.964 0 1 JHAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586937345 CPXPQNDZKOBXOJ-CYBMUJFWSA-N 490.383 3.677 0 1 JHAF CCOC(=O)CCC[C@]1(c2ccc(OC(C)=O)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963233699 PWQZVWQVTWYLBK-RPLLCQBOSA-N 476.529 3.736 0 1 JHAF O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 1772618472 HBTSUJUYQYGOLI-UHFFFAOYSA-N 469.268 3.684 0 1 JHAF COC(=O)c1cccc(CN2CCC(NC(=O)c3cc(Br)c(Br)[nH]3)CC2)c1 1772638087 DARRIRYQJVXNOB-UHFFFAOYSA-N 499.203 3.721 0 1 JHAF CCOC(=O)C1=C(N)Oc2c(ccc(O)c2C)[C@@H]1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 1857615225 QDHDWJKRXLAPOS-OAQYLSRUSA-N 471.517 3.638 0 1 JHAF COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1857653343 HWQDXMARUNIKFL-UHFFFAOYSA-N 472.994 3.842 0 1 JHAF Cn1nccc1-c1n[nH]c(=N[C@H]2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C2)c2ccccc12 1857747706 NIGSHUOMMYPBEM-HNNXBMFYSA-N 484.457 3.937 0 1 JHAF COc1ccccc1-c1cc(=O)c2c(O)cc(OCCCCN3CCN(C)CC3)c(OC)c2o1 1857759034 BTIMLBDLJNCJLP-UHFFFAOYSA-N 468.550 3.589 0 1 JHAF Cc1c(-c2nnc(SCC(=O)O)n2-c2ccccc2Br)nnn1-c1ccccc1 1017938 GSWYFUKPHNNXJT-UHFFFAOYSA-N 471.340 3.763 0 3 JHAF Cc1cccc(CN2CCC(CNC(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)c1 4787870 DPUTYACOXKCHNF-UHFFFAOYSA-N 456.590 3.981 0 1 JHAF CN1C(=O)[C@@H](NC(=O)Cc2ccc(Cl)cc2Cl)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 13487022 OHJZPURJZAEAFJ-DEOSSOPVSA-N 495.366 3.591 0 1 JHAF CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)NCc1ccccc1Br 28702173 QZCRHAQBPPENIM-LJQANCHMSA-N 487.354 3.878 0 1 JHAF COc1cccc(CNC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1 29043804 XNOXOWNYPQUCFU-UHFFFAOYSA-N 467.385 3.562 0 1 JHAF COC(=O)C1=C(N)Oc2c(ccc3[nH]ccc23)[C@@H]1c1cc(Br)c(OC)c(OC)c1 29130044 MUUUAXXGRZQQIM-INIZCTEOSA-N 459.296 3.815 0 1 JHAF CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N[C@@H](C)COC)C4)C3)cc2)cc1 36351782 AXCSPVHNCJTTKX-KWTBFXGESA-N 492.664 3.881 0 1 JHAF COC(=O)[C@@H]1C[C@@]2(Br)c3cc(Br)ccc3N3C(=N)[C@H](C(C)(C)C)N1[C@H]32 45497408 MWWNFOMQZYBOHX-TVFIUFHYSA-N 471.193 3.838 0 1 JHAF COc1ccccc1CNc1nc(NCCCN2CCCC2=O)nc2cc(OC)c(OC)cc12 82125866 ZIWOOXIDQPCFTB-UHFFFAOYSA-N 465.554 3.692 0 1 JHAF Cc1ncsc1CCn1c(=O)c(NCc2ccsc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204928 LSHVNOPXSPOXMR-IBGZPJMESA-N 479.631 3.728 0 1 JHAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](Cc1ccccc1)N2 82205135 GMEIYHURFGSSKA-NRFANRHFSA-N 462.550 3.908 0 1 JHAF CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Cl 84616308 XYWQJJVDYDCQKB-KOSHJBKYSA-N 475.923 3.917 0 1 JHAF CCc1ccccc1[C@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C 84652408 LAFISFXSAFUSDF-ZONZVBGPSA-N 489.660 3.971 0 1 JHAF C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(F)cc4)c3)c3c(N)ncnc32)C1 95575112 NRCOKUSETUKGNA-HXUWFJFHSA-N 485.523 3.816 0 1 JHAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C 95692675 OTFQVXLKCTXKNS-AXHZCLLHSA-N 481.593 3.682 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CN(Cc2ccc(F)cc2)C1 95867749 FPDZONGDWBEUFP-QFIPXVFZSA-N 466.557 3.536 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21 95888609 VMEULXLMLPJYSN-ODGPQVTHSA-N 492.576 3.770 0 1 JHAF CC(=O)Oc1c(O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(C)c2c3c1[C@@H](C)CC[C@@H]3[C@@H](C)C[C@@H]2C=C(C)C 136484433 CFEIHTABPZLNQZ-AHVPAXKDSA-N 474.594 3.809 0 1 JHAF Cn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CC(C)(C)O)n5)nc3-4)cc2)cn1 205266233 LGLJGJQDMXPFHU-UHFFFAOYSA-N 495.591 3.754 0 1 JHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H](CO)c3ccccc3)cc2F)cn1 224788066 HVDALJQATZUGJA-JOCHJYFZSA-N 464.522 3.544 0 1 JHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cccc(I)c2[nH]1 586965001 HICSHUWFQGEHRL-UHFFFAOYSA-N 479.351 3.624 0 1 JHAF COc1cc(Br)c([C@@H](N)c2nc3ccc(I)cc3[nH]2)cc1OC 586975317 MTWZSNRIZPTSIY-OAHLLOKOSA-N 488.123 3.995 0 1 JHAF Cc1c(Br)cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2c1C 587180721 XYIBDUZIBNWZBZ-UHFFFAOYSA-N 475.084 3.646 0 1 JHAF CC[C@H](c1nc2cc(I)cnc2[nH]1)n1cc(I)c(C)n1 587186065 ZLKZXSPDKSADMS-LLVKDONJSA-N 493.090 3.671 0 1 JHAF CN(C)C(=O)CN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587497756 MGFYKJZUJNYXHC-DEOSSOPVSA-N 483.362 3.623 0 1 JHAF CCn1nc(C)c(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587753552 BDQXKSKBLFCHPW-FIKIJFGZSA-N 466.351 3.597 0 1 JHAF CCn1nc(C)c(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587753559 BDQXKSKBLFCHPW-MQJDWESPSA-N 466.351 3.597 0 1 JHAF CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587759408 SYEFEGUGNWHIOH-HQHPYACNSA-N 450.352 3.533 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1 587759552 GHBICDMIXHNKKV-FYYVMTAXSA-N 457.340 3.802 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)N3CCC(O)CC3)cc2)N1 587771667 WMEISSKMEXBDMF-FATZIPQQSA-N 477.374 3.574 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962643982 QTKHZVCZVOHDFF-NGQVCNFZSA-N 498.579 3.846 0 1 JHAF CN(C)C(=O)COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1Cl 962698561 NBIDRJUSAYTSBU-VQIMIIECSA-N 474.838 3.653 0 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474.966 3.914 0 1 JHAF COCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccccc2)CC3)c(OC)c1 169702365 BQAUKPMXHNQWJB-UHFFFAOYSA-N 484.560 3.771 0 1 JHAF CCCCN1CCN(c2ccc(S(=O)(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2)C1=O 207736503 JDBOGILEKJNQDT-UHFFFAOYSA-N 463.556 3.555 0 1 JHAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccn3c2I)cc(-n2nc(C)nc2C)n1 209356192 HGPUAEMMQQJOBA-ZIAGYGMSSA-N 471.306 3.506 0 1 JHAF NC[C@]1(F)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1 224351356 FUDBJHIAMGYCHF-HXUWFJFHSA-N 480.878 3.769 0 1 JHAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(NC5CC5)nc4c3)CC1)C2 261169377 SPRFYBBZMRUTBH-UHFFFAOYSA-N 472.593 3.722 0 1 JHAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=Nc1ccc(=NCCN(C)C)[nH]c1 473213491 OBVDIKLQRBFRGG-UHFFFAOYSA-N 494.958 3.953 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OCc4ccccc4)cc3[nH]2)[C@@H](C)O)cc1 586938375 WZJMNEUHMSNCOJ-WAIKUNEKSA-N 467.547 3.551 0 1 JHAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586938718 XTKZQJXOEZACDC-SNVBAGLBSA-N 465.910 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3.611 0 3 JHAF COc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3)C(SC)=NC2=O)cc1OC 13652019 WIIHWAPHUYTFDQ-UHFFFAOYSA-N 459.568 3.878 0 1 JHAF CCc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(=O)n(CC(=O)NCc4ccco4)c32)cc1 20598039 YUSLHKLYEUOXLO-UHFFFAOYSA-N 458.440 3.986 0 1 JHAF Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 29055664 NVDGQRUDJQYTLE-UHFFFAOYSA-N 497.020 3.962 0 1 JHAF COc1cc(C2=NN(C(=O)COc3ccccc3)[C@@H](c3ccc(O)cc3)C2)c(C)cc1OCC(=O)O 34867455 ZDSFQLCSZSPUQO-HSZRJFAPSA-N 490.512 3.929 0 1 JHAF O=C(/C=C/c1ccccc1)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 40913485 JGNAFYMWPWRALJ-QGCOSWPOSA-N 471.553 3.790 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]341 58538469 WZILIUITEVVBKY-GLIFHPJWSA-N 463.618 3.727 0 1 JHAF Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H]3CCCN(Cc4ccccc4)C3)cc2)cc1 66129462 MBBQHGNQAXUPRK-RUZDIDTESA-N 477.630 3.868 0 1 JHAF COc1cc(-c2cn(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1 84616396 KFHOVJHOASCGRM-UHFFFAOYSA-N 497.559 3.995 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C 95679496 ANPPBSRXVXDGCA-VWKPWSFCSA-N 485.547 3.794 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95692929 CHKBOEGZXMMFCS-OHUGHZGNSA-N 497.640 3.619 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CCN(Cc2cccnc2)CC1 95868686 KSUMHXDFAXWCFJ-DEOSSOPVSA-N 474.605 3.781 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2 95891543 IBEVGECSBYGHQL-APTRMMRNSA-N 497.567 3.507 0 1 JHAF CS(=O)(=O)Nc1cccc(OCCN2C[C@H]3CC[C@H](C2)C3Cc2ccc3c(c2)NC(=O)CC3)c1 101341655 YOOMBGFSQWGFNO-NHCUHLMSSA-N 483.634 3.522 0 1 JHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3cccc(Cl)n3)CCC1)NCC2 114980033 QOLRNMNOSZZUEI-QFIPXVFZSA-N 464.031 3.752 0 1 JHAF Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)oc1-c1ccccc1 144098609 ZBFJDHWIKRNEBZ-UHFFFAOYSA-N 455.518 3.561 0 1 JHAF COc1ccc2nc(NC(=O)CNC(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)sc2c1 149420001 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488.500 3.846 0 1 JHAF O=C1C=CC(=O)N1c1ccc(CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657517 YOHMUDJZPWMPBH-UHFFFAOYSA-N 471.419 3.654 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(I)cnc2N)N1 587734291 ROBULIOZCMFBOG-WJWGPLDTSA-N 462.104 3.794 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809500 UAYUQYYJWCMEFB-QKVFXAPYSA-N 450.304 3.507 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C2CCCC2)(C2C(=O)OC(C)(C)OC2=O)N1 587833576 NROSKHWVSLEQHB-WSVYEEACSA-N 454.336 3.960 0 1 JHAF CC[C@@H]1[C@H](C(=O)OC)[C@]2(CCN1C(=O)OC(C)(C)C)c1cc(OC)c(OC)cc1C[C@H](C)N2C 962562766 FDGPYPXAZGPURK-LARWOCGNSA-N 476.614 3.984 0 1 JHAF COc1ccc([C@@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1Cn1cccn1 962658532 CZUWKRHJHURWRG-SVBPBHIXSA-N 456.546 3.850 0 1 JHAF CC(C)(C)c1ccc([C@]2(c3c[nH]c(C(N)=O)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963231536 MXRLLJLGNISANA-UFHPHHKVSA-N 468.557 3.850 0 1 JHAF CN1CCc2c(Br)cccc2[C@H]1c1c(N2CCSCC2)nc2ccccn2c1=O 963289917 RTKOXFAGZKLDSD-FQEVSTJZSA-N 471.424 3.588 0 1 JHAF CCc1cnc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)N=c4cc[nH]cc4)cc3)nn12 1772577803 OECGDPJSTMHVTP-KRWDZBQOSA-N 457.538 3.645 0 1 JHAF Cc1ccc(C(=O)Nc2cn3nc(C)nc3c(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1 1857543942 TYGOIWYVHIIGKQ-SFHVURJKSA-N 489.624 3.525 0 1 JHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(C(F)(F)F)c3)sc2n1 1857575743 GMNMMHJWZASYSZ-UHFFFAOYSA-N 463.529 3.588 0 1 JHAF COC[C@@H](NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)C(C)C 1857598389 VEBVFHAUFUQWJM-MRXNPFEDSA-N 459.641 3.655 0 1 JHAF Cc1cc(C[C@H](C)NCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)on1 1857611196 RCJVMVSXZUEJRL-ZDUSSCGKSA-N 482.635 3.911 0 1 JHAF CCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)c2nccn2c1 1857640542 OKAUQUCSZPEMJC-UHFFFAOYSA-N 459.579 3.844 0 1 JHAF C[C@H](Oc1ccc(-c2cn(C)cn2)cc1)C(=O)Nc1ncc(-c2ccc(N3CCOCC3)cc2)[nH]1 1857756723 FXYLOBIGXVNGCZ-SFHVURJKSA-N 472.549 3.720 0 1 JHAF S=C(NCc1ccco1)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1 2356298626 POVPVQWNPXZJOP-DSITVLBTSA-N 466.695 3.909 0 1 JHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356300610 NVGALWKFFANIGZ-OBDYRVMHSA-N 462.521 3.728 0 1 JHAF CC(=O)[C@@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]21C 2356342160 LFDIXHMYXFFMFD-JTBJNJFRSA-N 468.590 3.581 0 1 JHAF C=CC(C)=CC[C@H]1[C@@](O)(CSC[C@H](NC(C)=O)C(=O)O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C 2356712853 PSUMRJNLBIVEFF-QFNYRDOESA-N 467.672 3.776 0 1 JHAF C[C@H](O)C(=O)OC[C@]12CC[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]43C)[C@@H]1C[C@@H](C1=CC(=O)O[C@@H]1O)O2 2356783961 MUMOTAPURYGRPC-ZHGRLZBMSA-N 490.637 3.899 0 1 JHAF COc1cccc([C@@H](CC(=O)O)[C@@H]2N(O)C(C)=C(C)N2Cc2ccc3c(c2)OCO3)c1OC 2356832475 JVFIQMNXSJZRSJ-KOSHJBKYSA-N 456.495 3.775 0 1 JHAF CCCCC[C@@H](C[C@H](CCc1cc(OC)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)OC(C)=O 2356847635 OYKSCIYAUHAWEL-VXKWHMMOSA-N 474.598 3.954 0 1 JHAF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1 788333 COPHDDMIGGUBBX-NOZRDPDXSA-N 472.589 3.890 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4045239 FXXPAKSOYXHFQL-PAUTXSKSSA-N 487.600 3.963 0 1 JHAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1 4296495 ZHIBPTGEUFBOTP-MHXAIHSWSA-N 458.942 3.869 0 1 JHAF COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(c3cccc(N)c3)CCCO2)C(=O)O)cc1 13442302 HISUKZFCUMSJFG-DWACAAAGSA-N 490.556 3.771 0 1 JHAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCOC(C)C)CC(=O)N23)c1OC 26771838 ZFZPWHYOOFMYHL-GJZUVCINSA-N 491.588 3.685 0 1 JHAF biogenic COC(=O)[C@@H]1Cc2ccc(OC)c(c2)Oc2ccc(cc2)C[C@H](N(C)C(=O)OC(C)(C)C)C(=O)N1C 26844335 PQJFXJJTPIJMLQ-SFTDATJTSA-N 498.576 3.822 0 1 JHAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(SC(C)C)o1)C2 28260646 PJBFIVQETZNFQL-PICIZLHFSA-N 481.618 3.967 0 1 JHAF CCOC(=O)C1=C(COCCOC)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 38380348 VDHXBYFUTPMXSB-KRWDZBQOSA-N 453.923 3.507 0 1 JHAF CCC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC 45375278 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O=C(c1nn(-c2ccccc2)c2c1[C@@H](CC1CC1)S(=O)(=O)c1ccccc1-2)N1CCOCC1 112931305 VPBMXPNKXRJEJE-OAQYLSRUSA-N 463.559 3.640 0 1 JHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(C)CC4)nc3n2)cc1CO 139046814 AKGUESJWAUTYNJ-SFHVURJKSA-N 463.582 3.654 0 1 JHAF CCOC(=O)[C@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2)c1ccccc1 143820112 LWUHLVYBFBWTBV-RCZVLFRGSA-N 489.572 3.934 0 1 JHAF CC(C)CN([C@@H](C)c1ccc(N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1 147264552 UMVUBDQNNCLLSZ-FQEVSTJZSA-N 457.640 3.937 0 1 JHAF CCOC(=O)[C@H]1[C@@H](c2ccc(O)cc2)c2c(c3cc(F)ccc3oc2=O)O[C@@]1(O)C(F)(F)F 169292003 KCJRXZBNGQJQOM-LUQKVYGDSA-N 468.355 3.592 0 1 JHAF COCCN1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2ccc(OC(C)C)cc2)CC1 198339308 IJXZYAXTMSZRGP-NDEPHWFRSA-N 472.718 3.729 0 1 JHAF C[C@@H]1C[C@@H]1[C@H](C)C[C@@H](O)[C@@](O)(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 299806764 QTOXHNDSMJEJPL-SFPGLGRSSA-N 476.698 3.952 0 1 JHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(F)cnc(Br)c3[nH]2)c1 586951728 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463.460 3.726 0 1 JHAF NS(=O)(=O)c1cc(-c2csc(N[C@H]3CCN(C(=O)OCc4ccccc4)C3)n2)ccc1Cl 1772614427 XSJSBWQNKPPEJN-INIZCTEOSA-N 493.010 3.934 0 1 JHAF COc1ccc(NC(=S)N[C@H](NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 1772627147 NKFGIAXSWYSCTB-LZMFZKJZSA-N 473.595 3.819 0 1 JHAF O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1 1857541685 PDKDFHUUMWFASM-UHFFFAOYSA-N 462.015 3.867 0 1 JHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(C3Cc4ccccc4C3)C(=O)[C@H]21 1857600652 ASPYCBWPMRYMRJ-HWBMXIPRSA-N 466.474 3.959 0 1 JHAF O=C1O/C(=C/I)Cn2c1c(I)c1cc(F)ccc12 1911575934 RVJCOQZPMSCVLK-QPJJXVBHSA-N 468.991 3.832 0 1 JHAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN(C)CCc2ccccn2)c1 2356298025 MSSFPIKKCAPRBF-VIZSFHNOSA-N 453.656 3.810 0 1 JHAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(F)cc2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356621693 NGIQUXFJMWSAGI-KAOXLYBCSA-N 475.486 3.992 0 1 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2F)[C@H]1c1cccc(Br)c1 72135042 CQZKINNJGUNMQM-SFHVURJKSA-N 454.317 3.823 0 3 JHAF 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496.974 3.695 0 1 JHAF O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1 224232204 UHBHXEYMLMAMQC-MRXNPFEDSA-N 461.469 3.974 0 1 JHAF Cc1c(Cl)ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586938983 YSDPJAOPXSIQLD-MRXNPFEDSA-N 476.407 3.632 0 1 JHAF Cc1nc2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc2cc1Br 586950557 GYAIURZFXKYKSH-UHFFFAOYSA-N 464.389 3.961 0 1 JHAF COc1ccc(Cc2nc3cc(Br)c(C)c(C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956586 DQBPJMJHWXWSIT-UHFFFAOYSA-N 494.411 3.563 0 1 JHAF CCN1N=C(C(=O)O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc3c(cc21)OCO3 587336427 KDBUKAKRRMHNPA-NVQXNPDNSA-N 490.443 3.795 0 1 JHAF C[C@@]1(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587370142 UNGFNBRQWCSSET-NOZRDPDXSA-N 499.516 3.559 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3c(Cl)cnn3C)c(=O)c3ccccc23)c(O)c1 587665759 PREAJABMDBGWRV-UHFFFAOYSA-N 451.914 3.691 0 1 JHAF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1CCN1CCOCC1 587748636 ATUKBECUGFVCQC-PEBXRYMYSA-N 450.396 3.962 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3.565 0 1 JHAF CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(N)=O)c2C1 82155144 ABSKEGXPTPLQJU-UHFFFAOYSA-N 473.311 3.646 0 1 JHAF CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 103247315 PGWAYRNGKLEPFL-ZNTNEXAZSA-N 482.651 3.603 0 1 JHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCS(C)(=O)=O)no2)cc1C#N 118270393 RPDHHUCVIGBRNS-NRFANRHFSA-N 466.563 3.684 0 1 JHAF Cc1nc([C@](C)(NC(=O)c2cc(OCC(F)(F)F)c(N3CCC(F)(F)C3)cn2)C2CC2)no1 149225454 BQLPREBYTLWFAU-GOSISDBHSA-N 475.418 3.615 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(=O)c4ccc(F)cc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 169344109 WJPMPBXHYJGSEC-HLAYFTQSSA-N 461.533 3.962 0 1 JHAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695127 NHLAJDIFGLMNSC-FCHUYYIVSA-N 491.544 3.959 0 1 JHAF C[C@H](NC(=O)c1ccnnc1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709570 PFSHXBGWQFUNMY-MHECFPHRSA-N 459.550 3.809 0 1 JHAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OCC23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)cc1F 216201811 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CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2N 587490303 FTSMCUOKYSNIIH-VWLOTQADSA-N 479.510 3.627 0 1 JHAF CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c(Br)cccc21 587547312 QHVNCBXQQVCJFD-PGRDOPGGSA-N 452.260 3.988 0 1 JHAF COc1cc(CC(=O)O)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587595336 RGKBSUORCGNOJJ-RCZVLFRGSA-N 450.443 3.914 0 1 JHAF CCOC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587833128 FNZPMXKGXOJBNO-YTEVENLXSA-N 478.314 3.883 0 1 JHAF CC(C)N1CCN(CCNC2CCN(c3cccc(NC(=O)Nc4ccccc4)c3)CC2)CC1 618009165 GCYNEKPDGBXEHO-UHFFFAOYSA-N 464.658 3.915 0 1 JHAF CN1CCN(C(=O)c2cccc(-c3cnc4cnc(-c5ccc6c(ccn6C)c5)cn34)c2)CC1 653681035 LSYLFUWPCOKVIS-UHFFFAOYSA-N 450.546 3.943 0 1 JHAF COc1cccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962963996 JCOHIZLRCXRAJM-VGOFRKELSA-N 462.836 3.544 0 1 JHAF Cn1cc(C(=O)Oc2ccc([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)cn1 963168091 FTBJSCWTYCAXNC-MOPGFXCFSA-N 479.842 4.000 0 1 JHAF COC(=O)CN1C=C[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(OC)ccc21 963181507 ONZNPHVTCBGYHV-ZHRRBRCNSA-N 496.869 3.717 0 1 JHAF COc1ccc(-c2cc3c(cn2)n(C2CC2)c(=O)n3-c2cc(OC)c(OC)c(OC)c2)cc1O 1857551405 HODDHKHWNUOBEZ-UHFFFAOYSA-N 463.490 3.929 0 1 JHAF COc1ccc(OC)c(CCN2CCc3ccc(-c4ccccc4S(N)(=O)=O)cc3C2)c1 1857556891 QEYZIYDVHFIRNC-UHFFFAOYSA-N 452.576 3.619 0 1 JHAF CC(C)c1cccc(Oc2cnc3c(c2Cc2ccccc2)c(=O)n(CCCO)c(=O)n3C)c1 1857557047 OCJRHQBFCUUKDC-UHFFFAOYSA-N 459.546 3.984 0 1 JHAF COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2OC)cc1F 1857606001 IAHNZGLEPMETIY-UHFFFAOYSA-N 461.497 3.659 0 1 JHAF O=C(CCc1ccc(-c2c[nH]c3nccc-3c2)cc1)NCCNS(=O)(=O)c1ccc(Cl)cc1 1857621173 BOHXKUMBDBSCNN-UHFFFAOYSA-N 482.993 3.862 0 1 JHAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4cc[nH]c4n3)c(F)c2)o1)C(C)C 1857633844 PUFJTHJVWHXPJJ-IBGZPJMESA-N 497.552 3.855 0 1 JHAF COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(Cc1ccc3ccccc3c1)C[C@@H](C(=O)O)C2=O 1857751268 ZCZASRFGTRGXKX-LAUBAEHRSA-N 477.536 3.676 0 1 JHAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C 299813083 AZGNIKZHFDJEPU-SPSFEAKESA-N 498.572 3.772 0 3 JHAF in-vitro Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)OCc4cc(-c5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O 3596713 UPIORTQCYDXUFS-WRDWMWDCSA-N 468.402 3.700 0 1 JHAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4038817 NLJJTJVHTBEVOZ-OTPBECDQSA-N 491.405 3.812 0 1 JHAF COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1OC 4049024 XHIQBEYANAENQO-OTPBECDQSA-N 490.398 3.624 0 1 JHAF O=C(O[C@@H]1CCC[C@H]1Oc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 13760683 NIUBYBAPAVVDMG-NHCUHLMSSA-N 494.452 3.595 0 1 JHAF O=C(CN1CCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 28348875 JSKRBVNGOUHWRN-YGKZAACZSA-N 494.082 3.908 0 1 JHAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccsc3)ccc2C[C@H]1C(=O)O 29463778 XJUFWAWETNPMLY-GOTSBHOMSA-N 450.560 3.645 0 1 JHAF Cc1ccc(Cl)cc1N1CCN(CCn2[nH]c(=O)c3c(C)n(-c4ccccc4)c(C)c3c2=O)CC1 72116242 PAQMVVQJFAZFCA-UHFFFAOYSA-N 492.023 3.881 0 1 JHAF CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CC(C)(C)CNC4=O)nc2ccccc21 82158491 LQZKYXLZCLMOGP-UHFFFAOYSA-N 472.593 3.965 0 1 JHAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H]1CCCC[C@H]1N2)c1ccncc1 82205942 SMRHMCASGVQZIG-FGZHOGPDSA-N 467.529 3.768 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@H](C)CO2 95687353 VMAZOCGVITXYGE-YRNRMSPPSA-N 473.536 3.794 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95699635 IHFFRSOEPCPNSF-RNHFSVANSA-N 485.650 3.550 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2ncc(C3=CCCCC3)cc2C1=O 95699963 VYBITBKILPHWNK-OHUGHZGNSA-N 471.642 3.618 0 1 JHAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)C2=O 95853051 NCIZYGIVVKAPIW-NMMYMHLASA-N 482.625 3.569 0 1 JHAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95875444 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PYZCNZSVLNRSJU-UHFFFAOYSA-N 450.405 3.962 0 1 JHAF OCc1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2c1 587178574 FSNVLDRJEJOVSN-UHFFFAOYSA-N 476.055 3.931 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555288 KJKMBNOGKIKEJC-NBGIEHNGSA-N 484.407 3.983 0 1 JHAF Cc1ccc([C@]2(C[C@H](C(=O)O)n3cncn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587581818 NEASYWFQVJNRLO-GSPPDTAYSA-N 471.469 3.865 0 1 JHAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587766616 GXMBQAZBCDYUNB-QENPMARHSA-N 471.367 3.748 0 1 JHAF COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587767202 JEBDBDAIKPWWNS-XITNVPRNSA-N 457.340 3.500 0 1 JHAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1ccnnc1 653730538 QBXAIVGOAROPJH-PXNSSMCTSA-N 489.571 3.984 0 1 JHAF COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCN(C)CC1 653844315 PZSVADNOJUBASZ-UHFFFAOYSA-N 455.534 3.551 0 1 JHAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(N1)C(=O)Nc1cc(O)c(Br)cc12 963170119 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CC=CCC[C@@H]1CC=C(C)[C@H](O)C(C)(C)C(=O)[C@H](C)C=C(C)[C@H]2C[C@H](O)C[C@@](O)(CC(=O)O1)O2 2356473857 SLWJHRCOUPNNFJ-MKYICKHOSA-N 478.626 3.762 0 1 JHAF C[C@H](C(=O)N[C@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2356742887 HSXYNNCNVKVASQ-UYBRRCOZSA-N 456.546 3.786 0 1 JHAF O=C(NCc1c(F)cccc1F)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1 201458695 FGOAQXJOHUGSNF-UHFFFAOYSA-N 473.545 3.914 0 3 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(C)=O)CC1(CCCCC1)O2 789311 FLEKNGQTZACSBI-UPVQGACJSA-N 499.652 3.575 0 1 JHAF NCCCC[C@H](O[P@@](=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)c1ccccc1 3788773 QCULNIJPRYWHAE-QFIPXVFZSA-N 476.510 3.827 0 1 JHAF Cc1nn(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)c2c1sc1ccccc12 8587689 URKRMWBXYPPRJJ-UHFFFAOYSA-N 452.967 3.922 0 1 JHAF Cc1ccccc1CN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)N3CCOCC3)cc21 8597320 FMXHNYVYGBCXKE-XIFFEERXSA-N 460.555 3.795 0 1 JHAF O=C(N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1cccnc1Cl 13443085 JJRAXPBPAVZLFB-NRFANRHFSA-N 474.904 3.961 0 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GXZCQVBZFHWEAO-HSZRJFAPSA-N 467.547 3.716 0 1 JHAF CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 43060008 RMHOFEFHGRLHFR-JOCHJYFZSA-N 460.622 3.901 0 1 JHAF O=C(N[C@@H](CN1CCCC1)c1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 45300724 DCWFFAOCHUXWAD-GOTSBHOMSA-N 476.042 3.837 0 1 JHAF CC(C)(CO)CNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1 71317832 KBEWJXHLWZGYOK-SJORKVTESA-N 469.504 3.502 0 1 JHAF COCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2 71319401 WZLCFOXGYACZKU-UHFFFAOYSA-N 452.342 3.636 0 1 JHAF COc1ccc(C(=O)N2CCOCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72177834 VJZZBIGBOAIJJM-UHFFFAOYSA-N 464.913 3.669 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1 95699337 NIQWWEMMEHYXKN-XLNZFTOWSA-N 480.609 3.553 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C 95795991 ANPPBSRXVXDGCA-WHSLLNHNSA-N 485.547 3.794 0 1 JHAF CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C 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CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 299879714 LDCCEHZILXMPOP-DQMJNTIXSA-N 451.567 3.768 0 1 JHAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 586930105 FRQOBNWKFFQKCF-UHFFFAOYSA-N 461.487 3.554 0 1 JHAF CCOC(=O)c1cn(C[C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C(=O)OCC)n1 587430548 IVDVJLNDLFXWAG-WINIVTDRSA-N 490.512 3.588 0 1 JHAF COC(=O)C1=C2CCCCCN2C(=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587794931 WOWJONBZICNKAG-XUSGNXJCSA-N 451.336 3.551 0 1 JHAF CCOC(=O)c1cccc([C@]2(c3cccc(C4OCCO4)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962894056 HCYYRBDGBYCTGP-RBJSKKJNSA-N 491.515 3.939 0 1 JHAF CC1=C[C@]2(C(=O)CO1)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963028618 XRNIHQWWUDTAIB-DVECYGJZSA-N 450.878 3.671 0 1 JHAF COc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)N[C@H]2CC[C@@H](O)CC2)cc1Cl 1772623148 SYXJXPIARFJMEF-HDICACEKSA-N 486.016 3.774 0 1 JHAF Cc1c(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c(Cl)nn1CC(F)(F)F 1772639885 ACVRFDBYWMOKRQ-UHFFFAOYSA-N 452.872 3.706 0 1 JHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)CN1CCCc2cc(F)ccc21 1857565783 XBWXXGZDYNAKCA-UHFFFAOYSA-N 486.551 3.861 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NCc2ccc(F)cc2)C[C@H]1O 2356621694 NGIQUXFJMWSAGI-MYDTUXCISA-N 475.486 3.992 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccccc3)c(OC)c1)N[C@@]2(Cc1ccccc1)C(=O)OC 36386433 HEPPNQWBVBKDRG-VIDGLSEISA-N 498.579 3.782 0 3 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccccc2)CCCC1 61902929 UBQCTLLJDXAXLD-QFIPXVFZSA-N 460.983 3.648 0 3 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4044458 QSWVKAAYPDNMBL-RODSHMCKSA-N 453.583 3.766 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1 4202224 SQAPCTCGSIQRKN-JWQCQUIFSA-N 481.637 3.667 0 1 JHAF CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2cnc4ccccn4c2=O)C3)c1 12124468 XYUSMOKJMSIWBP-IBGZPJMESA-N 471.488 3.745 0 1 JHAF COc1cc(/C=C(\C(=O)NCCc2ccc(O)cc2)c2cc(OC)c(O)c(OC)c2)ccc1O 14714625 VEUGFVRUMOLGFJ-NDENLUEZSA-N 465.502 3.729 0 1 JHAF endogenous,in-man COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)c1cccc(-c3ccccn3)c1)CC2 28960731 ULOHJSVOJFCHFY-KDURUIRLSA-N 478.618 3.695 0 1 JHAF CS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(Cc2ccc(F)cc2)C1 29128345 NREUMSHNGGUBBO-XMMPIXPASA-N 455.530 3.984 0 1 JHAF CS(=O)(=O)c1ccc(Oc2cc(O[C@@H]3CCC[C@H]3O)cc(C(=O)Nc3nccs3)c2)cc1 43011689 LLIQCVSOVKHPJR-WOJBJXKFSA-N 474.560 3.883 0 1 JHAF Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)nc1C(=O)c1cccnc1 43208250 OIUSEOHHFQQDOP-UHFFFAOYSA-N 465.922 3.806 0 1 JHAF CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3CNC(=O)c3ccc(Cl)s3)sc2C1 66065922 INAXYTDVPJZLNM-QWHCGFSZSA-N 453.033 3.565 0 1 JHAF COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1 72125795 ZHWCVAXYZZACNH-UHFFFAOYSA-N 494.510 3.908 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)NCc3ccco3)co2)cc1 82074207 UOFBMDBTVCKFDJ-JOCHJYFZSA-N 459.502 3.875 0 1 JHAF COCC(=O)N[C@@H]1CCN(c2nc(NCc3c(C)cccc3Cl)c3cc(OC)c(OC)cc3n2)C1 82119182 IHKADYXERMPWEN-MRXNPFEDSA-N 499.999 3.562 0 1 JHAF COC1CN(C(=O)c2c(NC(=O)c3c(F)cccc3C(F)(F)F)sc3c2CCOC3)C1 95559553 UQSIKEUEUPAZQQ-UHFFFAOYSA-N 458.433 3.702 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C 95679745 VLGPUIFRSMSCRA-XHNVNVPESA-N 493.604 3.682 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(OC)cc1)O2 95712679 ZQLUKHBDIKDPTR-RGCIQYNFSA-N 482.581 3.507 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)O2 95712685 ZQLUKHBDIKDPTR-DYHZXZFOSA-N 482.581 3.507 0 1 JHAF CCCC(=O)N1CCC2(CC1)CN(Cc1cccnc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868649 CDQNFNPCUFECIU-QHCPKHFHSA-N 462.594 3.781 0 1 JHAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@@H](CO)N3)c1 95878015 PXVMOEJOTZHGPM-DNRSQYFGSA-N 480.586 3.909 0 1 JHAF O=S(=O)(NCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1cccnc1 96174038 NDLWURNJGOZBEL-UHFFFAOYSA-N 481.541 3.927 0 1 JHAF CC(C)(CO)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F 117293653 RIHMDDAWRYHDDC-KOUNCHBCSA-N 499.602 3.821 0 1 JHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cc(F)cc(Cl)c1 142484027 SOOSENKMEUSKKZ-DHIUTWEWSA-N 467.006 3.787 0 1 JHAF CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cc(O[C@@H]5CC[C@H](O)C5)ccn4)n3)ccc2[nH]1 144286905 LWMSFAPNJKSBHT-ZWKOTPCHSA-N 458.522 3.758 0 1 JHAF C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 169293038 KPHFCEHLXFRNMH-UKGPPOOASA-N 451.585 3.522 0 1 JHAF CC[C@H]1[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)CO)OC(=O)/C(OC)=C\C(C)=C\[C@@H](C)[C@H]1O 169371959 PTZSPTKHUQNZRB-GPMYKGLXSA-N 494.669 3.945 0 1 JHAF NCCCOc1ccc(C[C@@H](N=O)C(=O)NCCc2c[nH]c3ccccc23)cc1Br 169719372 BRQOBFLCNAJIGQ-HXUWFJFHSA-N 473.371 3.694 0 1 JHAF Cc1ccc(CN2C(=O)[C@@H](c3sc(=S)n(CCS(=O)(=O)O)c3O)c3ccccc32)cc1 169720343 VEMOXNZPKHNMAA-QGZVFWFLSA-N 476.601 3.860 0 1 JHAF CC(=O)N1CC(C)(C)c2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc21 203845191 HRAFBPYZRLMRKA-UHFFFAOYSA-N 491.617 3.820 0 1 JHAF CNC(=O)c1cc(F)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204159425 GXQZPCUWRYWOJV-UHFFFAOYSA-N 461.545 3.665 0 1 JHAF COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Cc4ccc(Cl)c(Cl)c4)CC3)c2c1 230561519 FPRRGQMMFSDGPO-UHFFFAOYSA-N 489.403 3.535 0 1 JHAF COCCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(CC4CC4)c23)C[C@@H]1C 261185396 XFOWZRXFEJJNAF-SFHVURJKSA-N 465.598 3.581 0 1 JHAF C[C@@H](O)Cn1nc2c(Br)c(Br)c(Br)c(Br)c2n1 299826002 ODKLUHOXJRPSCX-GSVOUGTGSA-N 492.791 3.862 0 1 JHAF CCS(=O)(=O)NCCCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586941740 AYWCQHUXBXXYRN-UHFFFAOYSA-N 452.374 3.776 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4c(Cl)cnc(Cl)c4[nH]3)cccc12 586942674 ZCSUEFAJOKKKQC-UHFFFAOYSA-N 450.351 3.962 0 1 JHAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c2c1)N1CCOCC1 586957239 SVOIVRXCWGJWTB-UHFFFAOYSA-N 479.345 3.811 0 1 JHAF 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COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 1772583279 CLJZLDBGGLGZDB-LPTQZCDUSA-N 498.432 3.605 0 1 JHAF O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccccc3)CC2)CC1 1772634937 FOCNVWPMXDBALZ-UHFFFAOYSA-N 464.635 3.848 0 1 JHAF O=C(CCN1C(=O)CSc2ccccc21)NCCCN1CCC(Cc2ccccc2)CC1 1772635923 LFMICIQDRPHKEQ-UHFFFAOYSA-N 451.636 3.976 0 1 JHAF COc1ccc(Br)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772645555 PHZVZRTUXXDSQH-UHFFFAOYSA-N 476.308 3.551 0 1 JHAF O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCC[C@H](O)CC2)c1 1857547266 DIVYXVTWCPGMOP-HNNXBMFYSA-N 458.914 3.796 0 1 JHAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3ncc(F)c(O)n3)c(F)c2)o1)C(C)C 1857628973 WLDHKEKIONLLAU-SFHVURJKSA-N 476.505 3.513 0 1 JHAF CC[C@H](C(=O)Nc1ccccc1C(=O)OC)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O 8593465 ONLNGTBEOKXIAJ-OAQYLSRUSA-N 473.533 3.884 0 1 JHAF CN1CCN(CCCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(F)cc2Cl)CC1 104250964 RSRVOQRRXKDOAZ-GMAHTHKFSA-N 493.410 3.978 0 1 JHAF CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N[C@H]4CC[C@H](O)CC4)nc3c2)n1 100927955 YYKVKAMDCCXVJQ-GMPQZDMWSA-N 482.606 3.873 0 1 JHAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC[C@H]2C(=O)NCCCCC(=O)O)cc1 28363945 NIAZEGWJDYAMFA-QHCPKHFHSA-N 494.592 3.934 0 1 JHAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1 29466610 TWGLLKGTXZXQHA-NRFANRHFSA-N 493.999 3.829 0 1 JHAF Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3[C@@H](C(=O)NO)[C@H]4CC[C@@H]3C4)cc2)c2ccccc2n1 36479646 OYSGIRFYBSBJLU-HCSNEJDQSA-N 495.601 3.663 0 1 JHAF COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc1N 72176197 OUUARJTYDBUVIP-UHFFFAOYSA-N 464.501 3.546 0 1 JHAF CO[C@@]12C[C@@H]3c4c(O)cccc4[C@H](O)C[C@H]3[C@@H]3CC[C@@](O)([C@H](C)[C@@H]([C@@H]4OC(=O)C(C)=C4C)O1)[C@]32C 49783760 AANVIZIEDAFIIC-JUASTRIISA-N 484.589 3.720 0 1 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@@H]1c1cccc(F)c1 72139817 FDTYLECVXKROQW-GOSISDBHSA-N 454.317 3.823 0 3 JHAF COc1ccc([C@@H]2CC(c3cccc(N(C)C)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 70459631 JTBDGKVJOFGHCR-DEOSSOPVSA-N 450.564 3.764 0 1 JHAF O=C(NCCOc1ccccc1)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197612 JTEMNSUJKCAEAO-ZEQRLZLVSA-N 462.546 3.707 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 82197741 PJQYLIHMAMVZGF-JIWBYOGLSA-N 494.632 3.948 0 1 JHAF O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(NC[C@@H](O)CO)nc(-c2ccccc2)n1 95556158 XHMFULNWSDFEFH-QGZVFWFLSA-N 498.568 3.833 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95728003 YOCBOZXTNPBXJL-UNICELCDSA-N 476.614 3.759 0 1 JHAF C[C@H]1CN(Cc2cn[nH]c2-c2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(C(F)(F)F)cn1 143868976 DUVWKEKBPDZXHD-ZDUSSCGKSA-N 458.444 3.636 0 1 JHAF C[C@H](Cc1n[nH]c(=O)c2c1CCCC2)c1cccc(-c2cccc(C(=O)NCCN(C)C)c2)c1 142053205 VKLNTTARAAKNCR-LJQANCHMSA-N 458.606 3.953 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1 299886371 XBWNXHFKTDPRAC-YDWJEQILSA-N 458.942 3.869 0 1 JHAF C[C@@H](N1Cc2sc(-c3cncc(F)c3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 473082031 FMCBXUBRSHPACC-JCQPUDPBSA-N 485.491 3.751 0 1 JHAF O=C(N[C@@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)n1ccnc1)Cc1ccccc1)c1ccccc1 653699261 QOWSDEVYWMBEAH-CLJLJLNGSA-N 496.567 3.637 0 1 JHAF O=C(c1cccnc1Br)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1 653677682 ZCLYYVGYAUPGMR-UHFFFAOYSA-N 453.344 3.856 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)[nH]c2c1 587123727 JOZPVFCIWCYEHN-BDJLRTHQSA-N 456.494 3.764 0 1 JHAF COC(=O)c1ccnc2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)nc12 586970397 ZFAFAZJTPVLENB-KBPBESRZSA-N 464.551 3.594 0 1 JHAF CC(C)c1nn(C)c(N2CCOCC2)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587760582 YZEMJGBUZUWYCK-RBZFPXEDSA-N 451.384 3.905 0 1 JHAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cnccc3[nH]2)cc1 586949647 VOFLXNKZZUSOMH-UHFFFAOYSA-N 454.508 3.842 0 1 JHAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](c2ccc(F)cc2)(C2CC2)N1 963703657 MKLPTYUGKCYQTJ-PNIUZAESSA-N 474.532 3.511 0 1 JHAF CC(=O)n1nc(N2C(=O)C=C([C@@]3(C)c4ccsc4CCN3Cc3cccnc3)C2=O)c2ccccc21 963015585 UPWSVNACOYHDNR-HHHXNRCGSA-N 497.580 3.926 0 1 JHAF Cc1cccc2c1[C@@](Cc1ccc(O)cc1)(C(=O)O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862560 CANAQCIXXYMSJY-CJAUYULYSA-N 455.507 3.860 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncnc2)c1 1772571321 BBLBDMBPJGFPNL-ZDUSSCGKSA-N 477.418 3.647 0 1 JHAF CN1CCCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1 1772586397 WEHOMMKULWQPKY-UHFFFAOYSA-N 462.583 3.548 0 1 JHAF O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccnc2)=NO1 12725667 ZSKCJHNRVMPLTQ-OAQYLSRUSA-N 481.512 3.797 0 3 JHAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCn1cccn1)C21CC1 168480639 SYHXQBDETZDRTB-IYWMVGAKSA-N 469.383 3.619 0 1 JHAF Cn1ncc(NC(=O)c2ccc(F)c(-c3cccc(F)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 205655566 LJVQJUAOENTQLJ-RKVPGOIHSA-N 463.435 3.669 0 1 JHAF Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN6CCC[C@@H]6C5)cc4c3)n2)c1 205652417 LVEMITMKKPCHJM-QGZVFWFLSA-N 476.972 3.676 0 1 JHAF Cn1c(=O)n(CCCO)c(=O)c2c1cc(-c1cccc(Cl)c1)n2Cc1ccc(Cl)cc1 1857545960 QWYCBTXTDKTYIG-UHFFFAOYSA-N 458.345 3.906 0 1 JHAF COC(=O)[C@H](C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857616408 OLONXCPERZEYCI-CABCVRRESA-N 476.982 3.966 0 1 JHAF O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)c1cc(C(F)(F)F)ccn1 1857762955 XIOJQBVKDSTRPK-QGZVFWFLSA-N 475.433 3.831 0 1 JHAF O=C1CCc2cc(OC[C@@H](O)CN3CCN(c4ccc(Cc5ccc(F)cc5)cc4)CC3)ccc2N1 1857756716 DOJOVJRRZUNNPF-SANMLTNESA-N 489.591 3.863 0 1 JHAF CC[C@@H](O)CNC(=O)c1c(C(C)(C)C)noc1-c1cc(OC)c(OC)cc1Br 775711 CLTFLFHQIYLMCY-LLVKDONJSA-N 455.349 3.920 0 1 JHAF Cc1c2cnn(CC(=O)NCc3ccc(F)cc3)c(=O)c2c(C)n1Cc1cccc(Cl)c1 8614252 CZMJGZGBTGMXTP-UHFFFAOYSA-N 452.917 3.972 0 1 JHAF aggregator Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1 15959509 RVAXFCRBPSLXDO-CLJLJLNGSA-N 452.558 3.857 0 1 JHAF biogenic N=C(N)c1cccc(-c2ncsc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 27723924 JNNPYAHKDUHWPI-UHFFFAOYSA-N 477.571 3.661 0 1 JHAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)c(Cl)c2)(c2ccccn2)CC1 40872546 FCUHKQQJDCPUSO-UHFFFAOYSA-N 470.422 3.892 0 1 JHAF O=C(O)Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3C2=O)cc1 49035343 GAAOWOJWHBNGIX-UHFFFAOYSA-N 478.844 3.718 0 1 JHAF OC[C@@]1(CCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 58482391 HPOFBTJVKIPQOL-UHTUKGRDSA-N 475.629 3.814 0 1 JHAF Cc1cnc([C@H]2C[C@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1 72122696 LFEROJSQMPEGCL-MQIPJXDCSA-N 469.514 3.823 0 1 JHAF COCC(=O)N[C@H]1CCN(c2nc(NCc3c(C)cccc3Cl)c3cc(OC)c(OC)cc3n2)C1 82119181 IHKADYXERMPWEN-INIZCTEOSA-N 499.999 3.562 0 1 JHAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82125736 OPCUBXRRYJYYJT-IBGZPJMESA-N 485.592 3.979 0 1 JHAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@H]2CO)cc1 95675380 YKQIDJUJSSSEIT-HBMCJLEFSA-N 496.391 3.852 0 1 JHAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@H]3C2)c1 95874051 FVKYALVSVINUSV-JCYYIGJDSA-N 492.641 3.976 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21 95888610 VMEULXLMLPJYSN-SSPYTLHUSA-N 492.576 3.770 0 1 JHAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 95888713 NIRVKPPWICYJRJ-HFSMHLIXSA-N 487.940 3.928 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2c(ccc3c(C)cc(=O)oc23)OC1(C)C 101265879 MDLHALARMNGVAE-UXUXNBJMSA-N 498.528 3.910 0 1 JHAF CC(C)n1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)n3)c2)cn1 101503555 UKAROZPZMLBYFI-SPVMDJSGSA-N 472.593 3.840 0 1 JHAF COc1ccc(C(=O)Nc2cccc([C@@H](CN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1 114344316 IUEUJHZZCUYXKU-HSZRJFAPSA-N 484.560 3.704 0 1 JHAF O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1 169698192 ZTUCFLCGAGLBCJ-UHFFFAOYSA-N 493.618 3.712 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(C(C)=O)c3)cc2[nH]1 231495340 AAINHBFUHPNAPW-VWLOTQADSA-N 456.458 3.798 0 1 JHAF COC(=O)N1C[C@H]2[C@@H](N3CCCC3)CCC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 261075983 AXYUYAKZZNNKDG-VDGAXYAQSA-N 454.398 3.832 0 1 JHAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 299885961 WIWYQDZJWSFQAY-LIKDZFNVSA-N 474.557 3.776 0 1 JHAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(S(=O)(=O)N(C)C)cc3[nH]1)N2 587032469 TXCJNFRABZBQPT-DZZSIBQASA-N 477.637 3.940 0 1 JHAF CC(C)Oc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1Br 587183447 ZAAALHMFRGFYOP-UHFFFAOYSA-N 491.083 3.585 0 1 JHAF COc1cc2c(c(O)c1OC)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)[C@H](c1ccc(O)cc1)O2 587413607 SNDPHVBRHMEYKY-NVQXNPDNSA-N 477.469 3.569 0 1 JHAF CC[C@@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607752 NUSMMNRHOVGYNE-QPPBQGQZSA-N 470.547 3.517 0 1 JHAF C[C@@H](NC(=O)OC(C)(C)C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCC1OCCO1 587650911 WVBBRYMISLYMFN-CQSZACIVSA-N 452.573 3.853 0 1 JHAF CC(=O)N1CCC(n2ncc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1 653891149 MKEZXJZAKPJGKM-UHFFFAOYSA-N 450.934 3.877 0 1 JHAF COCCCN1C(=O)[C@@]2(NCCc3cc4cccc(OC)c4nc32)c2cc(Br)ccc21 963058483 PDWSHAGFCWUAGA-XMMPIXPASA-N 482.378 3.778 0 1 JHAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(Cl)nc2N2CCOCC2)N1 963171278 JHWCLHSBXFPJJJ-NVXWUHKLSA-N 476.282 3.932 0 1 JHAF COc1cc(/C=C/C(=O)N[C@H](CC(C)C)NC(=S)Nc2ccccn2)cc(OC)c1OC 1772589706 LTWONNNQMPIVBG-XTXLJPNXSA-N 458.584 3.596 0 1 JHAF Cc1ncn(-c2ccc(N=c3nc4c(c(NCCO)[nH]3)C(C)(C)CN4c3ccc(F)cc3)cc2F)n1 1857774395 VPWBOVDRCVZICM-UHFFFAOYSA-N 492.534 3.643 0 1 JHAF C[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(=O)O 2356864072 UUMHESNLNMWIQK-RCZXEGKSSA-N 463.659 3.983 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCN1CCCC1 4296620 IWWDJHXWIBTLKI-AOYPEHQESA-N 481.593 3.796 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4296652 KQZJSQGPOOYDIP-PIPMEXSNSA-N 473.932 3.755 0 1 JHAF CN1C(=O)N2[C@@H](c3cccnc3)SC[C@H]2[C@H]1C(=O)Nc1cccc(C(=O)c2ccccc2)c1 26648663 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CN(C)C(=O)c1ccc2c(c1)[C@]1(C=CN(C3CC3)C(=O)[C@@H]1Cc1c(F)cccc1Cl)NCC2 962922785 HOGVBEFOVICOOI-LVXARBLLSA-N 467.972 3.899 0 1 JHAF O=C1C[C@]2(C[C@@H](c3ccc(F)cc3)N1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188158 LTQYBCCHGVQLOS-ZWOKBUDYSA-N 456.823 3.943 0 1 JHAF COc1ccc([C@@]2(CC(C)(C)C(=O)O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(OC)c1 963232535 OIMSGFUQPLAYGJ-QFQXNSOFSA-N 464.518 3.595 0 1 JHAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(C)C 1772648513 AHTVZGHNJWEFAC-NRFANRHFSA-N 480.590 3.724 0 1 JHAF Cc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)sc1C(c1ccccc1)c1ccccc1 1857571071 SBDLINHNIINGSP-IBGZPJMESA-N 464.591 3.683 0 1 JHAF Cn1cnc(C(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)c1 1857599735 RXCMLFMTRSPDPU-XMMPIXPASA-N 499.958 3.905 0 1 JHAF CC(=O)Nc1cccc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)c1 1857614931 VOYFBFFROGTVIT-UHFFFAOYSA-N 473.938 3.919 0 1 JHAF Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O 1911582828 VISLYZSBRPEGRU-UHFFFAOYSA-N 480.904 3.631 0 1 JHAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cccc(C)c1C(=O)N2 1911583632 YBNJUTYGIPXJTL-UHFFFAOYSA-N 459.554 3.623 0 1 JHAF C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356288864 LXIQYYFXMAZMLL-LSQMVHIFSA-N 468.550 3.511 0 1 JHAF CC1=CC=C[C@H](O)C[C@H](O)[C@H](O)[C@H](O)[C@@H](C)C=CC=CC=CC(=O)N[C@@H](C)CC=CC=CC(C)=C1 2356323522 BZBHDMVIUBXEAS-IRHCYFLBSA-N 483.649 3.594 0 1 JHAF C[C@H](CCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356345419 QHLYWGFFZVVDPY-XYFDDMMASA-N 491.581 3.770 0 1 JHAF CC=CCC[C@@H]1CC=C[C@H](O)C(C)(C)C(=O)[C@H](C)C=C(C)[C@@]2(C)C[C@@H](O)C[C@@](O)(CC(=O)O1)O2 2356598646 WHYUYVDOMUBGNK-BPKIOYBHSA-N 478.626 3.762 0 1 JHAF O=Cc1ccc([C@H](C2CCCC2)[C@@H]2C[C@H](CN[C@@H]3CC[C@H](O)C34CCCC4)[C@]3(O)C[N@@]23)cc1 2356676809 ZJWZLBREFXSBBT-GHYJUSSQSA-N 452.639 3.839 0 1 JHAF CCCCc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)C/C=C/c2ccccc2)cc1 61908257 REVLOZJLMGHQBK-CUVMYHFPSA-N 454.592 3.929 0 3 JHAF CCOC(=O)N1CCN([C@@H](c2ccnc3ccccc23)c2nnnn2-c2c(C)cccc2C)CC1 95569189 RBITXIRNGAMKRP-DEOSSOPVSA-N 471.565 3.691 0 3 JHAF CCCCc1nn(-c2ccccn2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832663 ANFUBGXTPBQOPP-UHFFFAOYSA-N 452.522 3.667 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2ccccc2Cl)C(=O)[C@@]31C 15955753 LOAJOQRRLHJNAE-DLUDVSRJSA-N 480.952 3.570 0 1 JHAF biogenic CCN(CC)CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)C1=O 16042917 ZBXCCSUZIPQYMP-SHQCIBLASA-N 474.605 3.593 0 1 JHAF biogenic CO/C=C(/C(=O)OC)c1ccccc1CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1 35328653 STTKBUSJIPQCEB-LICLKQGHSA-N 498.590 3.869 0 1 JHAF Cc1cc(C)c(N(C)C(=O)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1 38210905 AGHMFOBRJGGWOS-UHFFFAOYSA-N 455.989 3.841 0 1 JHAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(Cl)ccc3F)cc2[nH]1 38269810 KLVHHVHPTPOKPQ-HSZRJFAPSA-N 466.856 3.809 0 1 JHAF COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2N(C(C)=O)C(C)=O)cc1OC 45366400 QEQOHUITZOSUOT-UHFFFAOYSA-N 470.478 3.951 0 1 JHAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Br)c1 45394247 ZXUGZUFNBZCHCX-UHFFFAOYSA-N 471.682 3.720 0 1 JHAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@H]4c4nnn[nH]4)cc3)c2)c2ncccc2c1=O 72109631 ZQTAUZWIZMXKIL-DHIUTWEWSA-N 489.539 3.729 0 1 JHAF COc1cc2nc(NCc3ccc(F)cc3)nc(NCCCN3CCCC3=O)c2cc1OC 82131508 CUWAYVFDEKGKFQ-UHFFFAOYSA-N 453.518 3.823 0 1 JHAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC 82192135 OHGPGFQWLIHRMJ-GGAORHGYSA-N 485.650 3.926 0 1 JHAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCC1CCCCC1 95567068 SYCYKHHPUCXRJT-ACESQOTJSA-N 494.032 3.568 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CN(Cc2cccnc2)C1 95865900 OWZDOISTNMQBOX-DEOSSOPVSA-N 468.557 3.515 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95892727 MPULVBUDJGIXBK-HQRMLTQVSA-N 492.450 3.813 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100679070 MJYGWZVRAODBCA-WQRAYAPSSA-N 485.550 3.827 0 1 JHAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(O[C@@H](C)CN4CCOCC4)cc3)oc2c1 168629110 PFMXZMKDCNUEAO-ZWKOTPCHSA-N 462.550 3.845 0 1 JHAF CCOCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169696581 MAHCGSKWRPIGLE-FGZHOGPDSA-N 477.517 3.916 0 1 JHAF Nc1sc(-c2cc(F)ccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCC[C@@H](N)CC1 169699296 SDEAMNVOYYUENS-GFCCVEGCSA-N 497.522 3.702 0 1 JHAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 205118289 LHYPHEIGKBACBF-UHFFFAOYSA-N 470.391 3.776 0 1 JHAF C[C@@]1(c2cc(Nc3ncc(F)c4cc(C#N)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1 218661648 ONSSCAPLXLEXND-LIRRHRJNSA-N 463.370 3.799 0 1 JHAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@H]21 222929967 PAVYSOUZQLFNIW-SBHAEUEKSA-N 454.398 3.832 0 1 JHAF Cc1cc(C(F)(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226080431 YXPCFNQPAIMDIN-BBEJJTJUSA-N 458.362 3.994 0 1 JHAF COC(=O)C1=C2Nc3cc(O)ccc3[C@@]23CCN2CCC[C@@]([C@H](C)OC(=O)C=C(C)C)(C1)[C@H]23 238735138 VYYBPXAJIJHIAS-FKGGDUTASA-N 452.551 3.639 0 1 JHAF C[C@@H](CCC[C@@H](C)CCC[C@H](CCCC(C)(C)O)COS(=O)(=O)O)COS(=O)(=O)O 238785188 OFBAAMLXOJOUSW-FGTMMUONSA-N 476.654 3.795 0 1 JHAF CO[C@H]1CC[C@H](Nc2cc(N3CCCC3)nc3cc(-c4nc5c(nc4C)OCCC5)nn23)CC1 261110804 HZWBTEGPUSBPFS-IYARVYRRSA-N 463.586 3.789 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1 299876790 GGXVIUPWVLGNIK-NIYJGHKDSA-N 489.572 3.711 0 1 JHAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(Br)ccnc2[nH]1)c1ccc(F)cc1 587169616 FBWLVYIIHKLYGY-INIZCTEOSA-N 461.316 3.927 0 1 JHAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cncc(Br)c2[nH]1)c1ccc(F)cc1 587170926 VBRZVIYZZXANKA-KRWDZBQOSA-N 461.316 3.927 0 1 JHAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccc(Cl)cc1 587368029 AAKCDERMQWWQKW-HKUYNNGSSA-N 461.861 3.834 0 1 JHAF COc1cc2c3c(c1)O[C@H](c1c(I)cnn1[C@H]1CCCCO1)[C@@H](C2)C3=O 587427445 IKJMPHCKYXNJNK-HGQUKEQDSA-N 466.275 3.684 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c1)CC2=O 587490897 ZSBCRRQLSWELHI-RUZDIDTESA-N 487.574 3.711 0 1 JHAF COC(=O)[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587767849 JWYBZCATBQGEBU-CJAGKMTESA-N 457.340 3.500 0 1 JHAF O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCn2c(cnc2C(F)(F)F)C1 653782567 HFCLWYLCBGDFHC-UHFFFAOYSA-N 453.424 3.798 0 1 JHAF O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C1CCCCC1)C2 1857566320 PDROCZGGFKWXJS-HSZRJFAPSA-N 453.652 3.588 0 1 JHAF CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(NC4CCNCC4)nc3)c2c1 1857582321 FIBVTKLVMWYXQC-UHFFFAOYSA-N 491.621 3.772 0 1 JHAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1ccsc1 2356313355 WRPXAZPCMMYULM-PWHSHALESA-N 457.619 3.541 0 1 JHAF COc1cc(C2=C(CO)Oc3c(OC)cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3O2)ccc1O 2356670993 KIYSHQLKZPLZPT-SFHVURJKSA-N 494.452 3.659 0 1 JHAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O 2356732594 JVRIKPRMMKCTQA-PLACYPQZSA-N 467.603 3.854 0 1 JHAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C2)[C@H](C)CC[C@@H](C(C)(C)O)[C@]1(C)CCC(=O)O 2356827379 HQAWFRBIUSNFLA-XJMYPILESA-N 460.567 3.812 0 1 JHAF COCC(=O)N(C)[C@H]1CCc2ccc(-c3cc(=O)c4cc(-c5cnco5)c(OC)cc4[nH]3)cc21 13487615 XNPWAJSWOBTEFV-QFIPXVFZSA-N 459.502 3.951 0 1 JHAF O=C1c2ccc(C(F)(F)F)cc2[C@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(Br)cc1F 13737591 SAQVCRNDXJLQGZ-IBGZPJMESA-N 499.214 3.914 0 1 JHAF O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCN1CCNc1ccncc1 25981183 ZPZOADOTVORXHZ-AWEZNQCLSA-N 483.040 3.516 0 1 JHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@]1(CNC(=O)O1)C2 27321817 RHXIJMSJHBWVDD-NGXZDTIWSA-N 456.608 3.682 0 1 JHAF CNCc1cccc(-c2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)c1 71341133 HDIRMAVRHGHMPA-UHFFFAOYSA-N 452.558 3.976 0 1 JHAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72175316 XLQYDTARIGTHOY-UHFFFAOYSA-N 464.913 3.669 0 1 JHAF CCN(C)c1ncc(C(=O)NCCc2ccccc2OC)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144934 DLDGCKSYVRCYAG-UHFFFAOYSA-N 480.565 3.607 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 82197724 ROGYXXKCSFPDHN-AFCDPQCOSA-N 499.652 3.697 0 1 JHAF CC[C@@H](C)c1cc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc2cc(C(=O)OC)c(=O)oc12 95596061 WLJRQFMAWOSLPE-GFCCVEGCSA-N 483.517 3.674 0 1 JHAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccccc1 95884676 PETYMTNRVWKWCT-JLLPCOHGSA-N 492.538 3.521 0 1 JHAF C=CC(=O)Nc1c(OC)cc(OC)c2c(=O)n(-c3cccc(C(=O)N4CCCCC4)c3)ccc12 96938028 AXPVYGPUQJDMEF-UHFFFAOYSA-N 461.518 3.759 0 1 JHAF CC(C)CN(Cc1cc(F)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2ccccc2)CCO1 114099995 IGSLVRSNXIJHGP-XMMPIXPASA-N 456.558 3.873 0 1 JHAF CCOc1nn2c(=N)n(CC(=O)c3cc(OCCCF)cc(C(C)(C)C)c3)nc2c(C)c1C 115494075 YFGOGQOXSGLMCZ-UHFFFAOYSA-N 457.550 3.945 0 1 JHAF CC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 147840185 HFXDBNXNVMRCNQ-NMNUPHIUSA-N 491.897 3.840 0 1 JHAF 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C[C@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1)C(=O)O 13436723 DEDJXJGXINGTOV-AWEZNQCLSA-N 479.518 3.625 0 1 JHAF CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 13758754 MLMPVFPUHOABHE-UHFFFAOYSA-N 498.653 3.886 0 1 JHAF CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)S(=O)(=O)c1ccccc1 13802593 VKHZOVXQNVSNRR-UHFFFAOYSA-N 492.649 3.714 0 1 JHAF CC(=O)O[C@H](CC[C@]1(C)O[C@H]1COc1ccc(CCNC(=O)C=C(C)C)cc1)C(C)(C)OC(C)=O 14824251 KKYDPPWGPQTTKD-DXBVXKBHSA-N 489.609 3.901 0 1 JHAF biogenic COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 26147597 CZFXKMHZLIYHEV-TYCQWZJGSA-N 472.545 3.897 0 1 JHAF CNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1 26271608 WQFQCJIHEKQVLE-PBXXJUDPSA-N 462.594 3.520 0 1 JHAF CCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 26470070 HABWMFYFOMLBJD-BQJUDKOJSA-N 471.683 3.759 0 1 JHAF CC(C)CN1C(=O)[C@H](NC(=O)Nc2ccc(-c3nnn[nH]3)cc2)N=C(c2ccccc2)c2ccccc21 27857171 GNIGUBCZEVSNOM-VWLOTQADSA-N 494.559 3.855 0 1 JHAF COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(F)(F)F)c[nH]3)cc2)cc1OC 28014666 BPDMHTWYCOENTL-KRWDZBQOSA-N 465.472 3.685 0 1 JHAF CC(=O)C1=NN(c2cc(C)ccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1 28953522 RYUBEOMELHCHMO-MHZLTWQESA-N 464.585 3.781 0 1 JHAF in-vitro CN(C)C[C@@H](O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O 40866309 RRJZVKWSZFBVPH-CQSZACIVSA-N 463.921 3.627 0 1 JHAF O=C1C[C@]2(CCc3ccccc3C2)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 64245732 NLYUKIRGEDXGGB-RUZDIDTESA-N 471.523 3.762 0 1 JHAF CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1 66080461 ONTIDHPPKRWLHM-KRWDZBQOSA-N 476.452 3.923 0 1 JHAF COc1cc(Br)c(C(=O)NCCCN2CCc3cc(OC)c(OC)cc3C2)cc1OC 72119608 PFBFZDBOWVXBIL-UHFFFAOYSA-N 493.398 3.662 0 1 JHAF COc1c(C)cnc(C[S@](=O)c2nc3cc(N4CCCCC4)c(NC(C)=O)cc3[nH]2)c1C 72174353 SWCOJIINBDBHGE-JGCGQSQUSA-N 455.584 3.840 0 1 JHAF O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(NC(=O)c4cccc5ccccc45)c3)cc21 73387147 KQSZPJVZDFCDBQ-UHFFFAOYSA-N 451.530 3.847 0 1 JHAF COCC(=O)N1CCN(c2nc(NCc3c(C)cccc3Cl)c3cc(OC)c(OC)cc3n2)CC1 82118375 JORSQFVZSQLGFF-UHFFFAOYSA-N 499.999 3.516 0 1 JHAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC 82192211 QDWAZHANCHDNFS-DIMBEFNFSA-N 496.604 3.828 0 1 JHAF COc1ccc(OC)c(-c2csc(N[C@@H](CCSC)C(=O)NC[C@H]3CCCO3)n2)c1 82193994 PZAJIUIZWBTVOG-WBVHZDCISA-N 451.614 3.656 0 1 JHAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95875441 XZCPBPMYSZSCPJ-PFBJBMPXSA-N 477.630 3.503 0 1 JHAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccccc1F 95880552 MVKXBUFIGWZLPT-RLBRRGQKSA-N 479.596 3.635 0 1 JHAF CCCc1nc2ccn(C(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 103186184 AYRWZVZKIYYJOE-UHFFFAOYSA-N 482.548 3.576 0 1 JHAF COC(=O)c1ccc(OCc2cn(-c3cc(=O)oc4ccc(Br)cc34)nn2)cc1 103271632 PTIVPJUADBBTQO-UHFFFAOYSA-N 456.252 3.502 0 1 JHAF Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(-n3c(=O)oc4ccccc43)c2)nc1 113541702 PJQYNFNJLQUCGL-UHFFFAOYSA-N 451.486 3.983 0 1 JHAF CCC[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149106046 SBLWXRSIUPZIPI-FYINFDKHSA-N 479.547 3.581 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C(=O)c4ccc(F)cc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 169344105 WJPMPBXHYJGSEC-WBIJNPTISA-N 461.533 3.962 0 1 JHAF O=C1Nc2ncccc2[C@@]12Cc1cc3ccc(CN4CCNC[C@H]4c4ccccc4)nc3cc1C2 169703598 VIQHXAGIJWNLOX-WNJJXGMVSA-N 461.569 3.765 0 1 JHAF CCOC(=O)CCCn1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(C)cc2)c1=O 200528693 CBVQUWBWGAGXAO-UHFFFAOYSA-N 494.592 3.944 0 1 JHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)Cc2cn[nH]c2C[C@@H]1C[C@H]3O 261082572 BYLAPBQVCLRTRM-QJHMUPRSSA-N 471.642 3.571 0 1 JHAF COC(=O)[C@H]1Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)CN1C(=O)OC(C)(C)C 586987486 BQFYJFRTIPONFI-GOSISDBHSA-N 460.486 3.987 0 1 JHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(C)cnc(Cl)c5[nH]4)nc3n2)cn1 587128833 RMBRADNFTRJXTL-UHFFFAOYSA-N 457.876 3.964 0 1 JHAF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=Cc5nc6cccc7c6c(c5C[C@@]43C)CC7)[C@@H]1CC[C@]2(O)[C@H](O)CO 587215664 LJVFOVARPYOAQC-VJVCXOHDSA-N 473.613 3.779 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](O)[C@@H](c1ccccc1)[C@@H]1C(=O)Oc3ccccc3C1=O)O2 587409632 SBMISHNWQSAWLV-YAFZCOTISA-N 471.509 3.864 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(C(O)(O)C(F)(F)F)=COc1ccccc12 587545133 GKCXAQVUJTXHCW-UGKGYDQZSA-N 472.371 3.769 0 1 JHAF CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cccc(Br)c2N)c1OCC 587937652 UNARFFCQENGRCW-UHFFFAOYSA-N 483.359 3.902 0 1 JHAF COc1ccc([C@@H]2Oc3ccc(C)cc3C(=O)[C@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)c(OC)c1 962901680 RNVHANQZSIDAKV-NOOLENRPSA-N 477.488 3.962 0 1 JHAF COc1cccc([C@H]2Oc3c(ccc(OC)c3OC)C(=O)[C@@]23N[C@H](C(=O)O)Cc2cccc(F)c23)c1 962905414 PPUQETBKJHRNDR-DNKZPPIMSA-N 493.487 3.662 0 1 JHAF Cc1ccc([C@@H]2NC(=S)NC3=C2[C@]2(N[C@H](C(=O)O)Cc4cccc(F)c42)c2ccccc23)cc1 962908179 UDUQSOWSCWKGGS-XAXKJMDRSA-N 471.557 3.920 0 1 JHAF CCO[C@H](C)n1cc(I)c([C@@H]2NCCc3cc4cccc(OC)c4nc32)n1 963055786 LOHNTGZIYLWGRF-MPBGBICISA-N 478.334 3.835 0 1 JHAF CCOC(=O)[C@@H](C(=O)c1ccc(OC)cc1)[C@H](NC(C)=O)c1cc(OC)ccc1Br 1857579219 MWAVKGBDYLXJRB-WOJBJXKFSA-N 478.339 3.706 0 1 JHAF COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1C(=O)OC 1857583940 KFEFHMVOAPOFSO-CVBYOTHMSA-N 463.571 3.512 0 1 JHAF Cc1cc(Cl)c2cc(C(=O)NCc3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)c2c1 1857589833 ZUSCKTGTPAIMIY-UHFFFAOYSA-N 476.982 3.795 0 1 JHAF COc1cc2nc(C)[nH]c(=N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1O[C@@H]1CCOC1 1857591981 PPMMZLFNJBDHFU-RDTXWAMCSA-N 459.493 3.794 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N=c3ccn(C[C@@H](C)O)[nH]3)cc21 1857613132 BKVROYAMAUZHMY-HXUWFJFHSA-N 495.583 3.592 0 1 JHAF COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CCOCC4)[nH]3)c(C)cn2)CC1 1857652398 TZROJVAYIIQBIJ-MXVIHJGJSA-N 459.660 3.733 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)C[C@]12O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 2356380744 PJYXSTZVXBADRF-VDZAALBHSA-N 456.579 3.932 0 1 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1c[nH]c2ccccc12 2356445072 STWMUTMEDIGCPZ-TZRRMPRUSA-N 498.668 3.688 0 1 JHAF CC(C)[C@H](C)CC[C@@H](C)[C@]1(O)[C@H](O)C[C@H]2[C@]3(O)[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356580211 QJGMIPVHFFEAFN-YYLZVWTDSA-N 466.703 3.886 0 1 JHAF CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1 2356703069 KLMMDOWRUHAJIA-DPKDOVSQSA-N 452.547 3.746 0 1 JHAF COC(=O)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@@H]2[C@@H]2CCCN3CC[C@]4(c5ccccc5N(C(=O)OC)[C@@H]14)[C@@H]23 2356774717 CZWDPLOPBQATSN-UCCKPMKKSA-N 450.579 3.829 0 1 JHAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(COC2CCCCC2)C(C(=O)O)=C3C1 2356830528 JJFZJRPLMLOYNJ-PWLKQHPYSA-N 459.631 3.524 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](C2=CN[C](N)C=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356855594 UHIPXUUIYNKNIQ-BAURHKQJSA-N 459.522 3.802 0 1 JHAF CC(C)CC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(F)(F)F)C(F)(F)F 1645400 CPAKZZASGNMFCD-UHFFFAOYSA-N 499.437 3.673 0 1 JHAF COc1ccc([C@@H](NC(=O)Cc2cc3ccccc3[nH]2)C(=O)Nc2ccc3c(c2)OCCO3)cc1 3614651 LVSPARGSYRVNQY-AREMUKBSSA-N 471.513 3.986 0 1 JHAF O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 4178000 LZYULZVHNJNUPO-ATNYCFDYSA-N 481.302 3.711 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4ccc(N(C)C)cc4)C[C@H]2C(=O)N3)cc1 8636546 WXEXKXBFYWHIAG-LVXARBLLSA-N 498.583 3.784 0 1 JHAF biogenic CCC1(CC)C(=O)N(C(=O)NCCC[C@@H](O)c2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 27206988 UROAMHSJIOUOAF-OFNKIYASSA-N 454.523 3.962 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)[C@H]1CCC[C@@H]1C(=O)NCc1ccccc1 27440135 FMUKOOMJZFZAGO-ZJZGAYNASA-N 468.594 3.922 0 1 JHAF Cn1c(CCc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 28636900 BLWXMLGBPKKLSW-HSZRJFAPSA-N 469.593 3.700 0 1 JHAF CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 33999502 MUQNGPZZQDCDFT-KVUKYWRJSA-N 454.966 3.889 0 1 JHAF CN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccccc2Cl)CC1 66252512 VUMNTWHQEXIMKI-DEOSSOPVSA-N 475.971 3.694 0 1 JHAF COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3C)CC2)nc1N 72176022 POANALVUVGXHLO-UHFFFAOYSA-N 460.538 3.715 0 1 JHAF O=C(N[C@H](COCc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(-c2ccccc2)n1 82074357 YRCPDVRKEGDKOZ-HSZRJFAPSA-N 492.645 3.727 0 1 JHAF CCNc1nc(N(C)CCN(C)C(=O)c2cc(F)ccc2C)nc2cc(OC)c(OC)cc12 82118097 ARZJGJZTPMGMQK-UHFFFAOYSA-N 455.534 3.735 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 82214417 OILVWEFBTNLMHQ-BAKDNPINSA-N 496.604 3.524 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@@H]1C 95679741 VLGPUIFRSMSCRA-OSWQYVSFSA-N 493.604 3.682 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CCCCC1)CC31CCN(C(=O)CN(C)C)CC1 95864574 BLEKWQZVARCACR-RUZDIDTESA-N 496.696 3.538 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCC5)CCCCN4[C@H]3CO)cc2)c1 95874561 YWQWKQYTMWGMCK-KWXIBIRDSA-N 475.633 3.607 0 1 JHAF COC(=O)c1ccccc1OC[C@H](O)CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 103284392 FKNPIOJBJMZSKK-QGZVFWFLSA-N 453.457 3.775 0 1 JHAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](O)C1CC1 140548795 HJNTUQUTZWHBEL-NRFANRHFSA-N 451.910 3.964 0 1 JHAF O=C(CC1CCOCC1)N1CCC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 167573589 BNICZCJNRRVMCN-DEOSSOPVSA-N 464.566 3.816 0 1 JHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3ccccc3OCCCO)cc2)no1 169696205 SXUHOKFZHAUVIZ-RPWUZVMVSA-N 491.544 3.695 0 1 JHAF Cc1nc2ccc(Nc3nc(=O)c(C(=O)NCCCO)cn3Cc3ccc(Cl)cc3)cc2s1 204095403 CMBYEVOLGKBKLR-UHFFFAOYSA-N 483.981 3.719 0 1 JHAF CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCCCC5)cccc43)n2)CC1 299845007 BBPWMHYCJRYYFV-WGSAOQKQSA-N 468.627 3.683 0 1 JHAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582658 MNDJYHNREPSBBU-CNVLFFCLSA-N 483.517 3.913 0 1 JHAF O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658805 UWNFJWDWPBMDBE-UHFFFAOYSA-N 495.507 3.815 0 1 JHAF 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C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)c2ccc(Br)cc2)CC(=O)O1 253640137 IKBCZVDZNRUKGT-MQRJKHCQSA-N 485.440 3.735 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299878365 IXDNOOAQTNZGRC-GMKZXUHWSA-N 497.661 3.833 0 1 JHAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299879450 KSEGTEUIRFTJMT-UODIDJSMSA-N 494.632 3.654 0 1 JHAF C[C@@H](N1Cc2cc(-c3ccncc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 473082466 HXZMEXGFPORYGF-QKFKETGDSA-N 467.501 3.612 0 1 JHAF Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C(C)C)cc1 473107460 IYGJJIDDHGARNB-XMMPIXPASA-N 478.549 3.523 0 1 JHAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(Cl)nc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177263 SKEYMJLIFKCLHP-PHIMTYICSA-N 499.953 3.975 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC[C@H]2C(=O)O)N1 587765473 CMGLOPVJVJGJPY-POEZALAKSA-N 457.340 3.659 0 1 JHAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCC1CCC(O)CC1)C21CC1 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CS(=O)(=O)Nc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 14976024 PUVLRPJSGDJKOF-DEOSSOPVSA-N 498.693 3.934 0 1 JHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC[C@@H]1CCCN1Cc1ccc(Cl)cc1 28392631 XAFZUHZKNKPLQG-IBGZPJMESA-N 453.892 3.869 0 1 JHAF Clc1cc(Nc2ncnc3[nH]nc(OCCCN4CCOCC4)c23)ccc1OCc1ccccn1 29128598 HYWZCMMMRGRRRF-UHFFFAOYSA-N 495.971 3.825 0 1 JHAF Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2F)c2cnn(-c3c(F)cccc3F)c21 43118452 LULPDPCVNZTIIV-UHFFFAOYSA-N 453.424 3.777 0 1 JHAF CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCCc2c[nH]c3ccccc23)c1 49051515 CTIJHIXSHKHOPF-UHFFFAOYSA-N 484.526 3.654 0 1 JHAF COc1ccc(CCNc2nc(N3CCC[C@H](CO)C3)nc3cc(OC)c(OC)cc23)cc1 82131390 SGECCRZQUKBDBH-SFHVURJKSA-N 452.555 3.519 0 1 JHAF C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccccc1Cl)C(N)=O 82191262 JJAOKFCYUYKYMU-HNNXBMFYSA-N 475.936 3.594 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCOc1ccccc1 82197716 FAOVOFBIAGRQAL-RIRNFBNISA-N 450.579 3.767 0 1 JHAF 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476.483 3.872 0 1 JHAF CC(C)=CCN(C(=O)CCN1CCN(C(=O)c2ccncc2)CC1)c1ccc2c(C)cc(=O)oc2c1 1911570812 XBBGWRDEXNDHIT-UHFFFAOYSA-N 488.588 3.644 0 1 JHAF CCOC(=O)[C@@H](C)CC[C@@H](O)[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356703444 CVTHGWWLXRIUCD-SQTYBAPHSA-N 494.713 3.924 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(Cl)c(Cl)c3)c(OC)c1)N[C@@]2(C)C(=O)OC 36386450 JGWFXKFJHIWYOH-DBYOASNMSA-N 491.371 3.866 0 3 JHAF COCCCN1C(=O)[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)[C@]2(C(=O)OC)CCCCC=C12 203464207 BHFGUGZTQIDHIM-YADARESESA-N 496.526 3.824 0 3 JHAF CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4205651 AEDLNZRYABFIEC-RBBKRZOGSA-N 490.000 3.916 0 1 JHAF CC(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)CC1 28759105 XVTZJMFTGQFVOL-UHFFFAOYSA-N 491.588 3.767 0 1 JHAF CCN(CC)CCNc1ccc2c3c(nn2CCN(CC)CC)-c2ccccc2S(=O)(=O)c13 29324243 VFINBNGTPDUPDX-UHFFFAOYSA-N 469.655 3.945 0 1 JHAF 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COc1ccc([C@]2(CC(C)(C)C(=O)O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(OC)c1 963232538 OIMSGFUQPLAYGJ-RLWLMLJZSA-N 464.518 3.595 0 1 JHAF Cc1oc(=O)c(NC(=O)c2ccccc2)cc1[C@]1(C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963240192 YGKFMTLUEXVYIC-AMGIVPHBSA-N 469.497 3.611 0 1 JHAF C[C@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCC(F)(F)CC1 1772569929 VGTKLFPUUCXAKJ-QMZRJTEUSA-N 477.596 3.531 0 1 JHAF O=C1C[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(Cc2ccccc2)CC1 1772600313 YCTHCSJRHVWQLA-SANMLTNESA-N 453.586 3.969 0 1 JHAF c1ccc(-c2ccc(-c3ccnc(N[C@@H]4CO[C@H]5[C@H]4OC[C@H]5NCc4ccccn4)n3)cc2)cc1 2356321770 UGYNRVBPVZOBAS-CWTOASCOSA-N 465.557 3.942 0 1 JHAF CC(=O)C[C@@H]1CC(=O)[C@H](O)CCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@@]32C1=O 2356658206 JUCPANRNKTTWAB-IDETYNAJSA-N 457.611 3.570 0 1 JHAF COC1=CCCCC=CC(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O 2356716693 VAIINXRCSKBTKZ-XRJZMTOYSA-N 489.609 3.540 0 1 JHAF CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1 40450396 CQQPSCGLPWZSBR-UHFFFAOYSA-N 493.379 3.692 0 3 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)Nc4ccccc4)C[C@H]2C(=O)N3)cc1 5396223 WELJRQFRYUUPDG-QHCPKHFHSA-N 456.502 3.673 0 1 JHAF biogenic COc1cccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)c1 13558925 CEWRMCPTHVCUHF-FQEVSTJZSA-N 454.567 3.644 0 1 JHAF CN1CCN([C@@H](CN2CCN(C[C@@H]3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 22928094 RKRDSFKNCKUCBZ-IGKIAQTJSA-N 481.084 3.691 0 1 JHAF C[S@@](=O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1 34209540 SXHFVJNXGCUJRL-HOLBHBGLSA-N 470.016 3.574 0 1 JHAF COc1nc(Br)cnc1NS(=O)(=O)c1sc(Cl)cc1Br 38461198 PMRJJABSLGLKAO-UHFFFAOYSA-N 463.560 3.526 0 1 JHAF C[C@H](NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1)[C@H](O)c1ccccc1 82208414 SJAWUISAMOOVTR-CKLTXHEASA-N 454.567 3.698 0 1 JHAF C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82220048 CUXYVCSOMHFWKB-PUUVEUEGSA-N 478.633 3.960 0 1 JHAF Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)c(Cl)c1 95554037 URCLPMINPINWRM-QFIPXVFZSA-N 481.811 3.515 0 1 JHAF Cc1c(Cc2ccc(=O)n(Cc3ccc(C(C)(C)O)cc3)n2)c2cc(F)ccc2n1CC(=O)O 95561333 FCVZIFQYQJBRKV-UHFFFAOYSA-N 463.509 3.597 0 1 JHAF NC1(C(=O)N[C@@H](CCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 95581497 GWYVKALUKYVOPI-QFIPXVFZSA-N 496.059 3.643 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2 95888508 JIMJHZIUMLVXBA-XKCSPQBFSA-N 465.550 3.835 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]21 95891628 MMIZJRQVJJRXBP-SFLYRZDNSA-N 495.551 3.517 0 1 JHAF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21 101448280 XBPRBIMQCWCMJS-CZIWCDLHSA-N 492.571 3.987 0 1 JHAF Nc1cc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)c(F)c4)c3=O)cc2F)ncn1 103241270 XMCSZCNTSYVELN-UHFFFAOYSA-N 453.380 3.672 0 1 JHAF Cc1ccc(-n2c(SCc3cc(=O)n4ccccc4n3)nc3nncc-3c2O)cc1Cl 103976764 UQJKCQHBQWAZLB-UHFFFAOYSA-N 450.911 3.735 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(-c4cnn(C)c4)c(=O)c3c2)c1Cl 169308825 XTHAKICEQZYKCC-UHFFFAOYSA-N 490.948 3.807 0 1 JHAF CC(C)Oc1ccc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2CC2CCCCC2)cc1Cl 200505002 PAYWFQQIYOXFIU-HNNXBMFYSA-N 478.977 3.890 0 1 JHAF CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O 473114107 MARJTHQRTDYWGB-HMSFNWTKSA-N 478.678 3.538 0 1 JHAF O=C1c2cc(-c3ccnc(N[C@@H]4CCOC[C@H]4F)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1 473134909 JLRAWZHBMAWICX-KJXAQDMKSA-N 499.974 3.717 0 1 JHAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(I)c2[nH]1 586935964 KOBLNMVVWQRPSI-OAHLLOKOSA-N 487.388 3.940 0 1 JHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(F)cc(C(=O)O)c4[nH]3)ccc2s1 587033845 BRHSULHWPRJOJF-UHFFFAOYSA-N 471.466 3.947 0 1 JHAF CCS(=O)(=O)c1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1 587119002 TVHHMWNAZPTURJ-UHFFFAOYSA-N 451.268 3.577 0 1 JHAF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587121610 HGZJACXMRLINJN-UHFFFAOYSA-N 499.493 3.735 0 1 JHAF CC[C@H](c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)n1cc(I)c(C)n1 587185478 UXJAKTLCLLJSES-CQSZACIVSA-N 489.321 3.731 0 1 JHAF Cc1cc(CN2CCN(C)CC2)c(C)c([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962639681 VTNRDHVVRCICCP-DHIUTWEWSA-N 477.527 3.638 0 1 JHAF CC(=O)NC12CC3C[C@@H](C1)C1(c4cccc5c4C[C@H](CNC(=O)OC(C)(C)C)N1C5)[C@@H](C3)C2 962646552 ZTHWVHDMGILGEK-IBOQLXTHSA-N 451.611 3.862 0 1 JHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ncc(I)s2)N1 962697167 FKHVWVFBKUFDAA-KOLCDFICSA-N 472.201 3.594 0 1 JHAF COC(=O)c1cc2c([nH]1)[C@]1(CCC2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963142783 PDECJLQWRYNJDG-MHZLTWQESA-N 475.545 3.679 0 1 JHAF O=C(N[C@@H]1CC(F)(F)C[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1ccccc1-n1nccn1 1772588782 KDDGILRGTBBNDE-LSDHHAIUSA-N 452.387 3.689 0 1 JHAF Cc1cc(N2CC[C@@H](NC(=O)c3ccc(-n4cnnc4)cc3Cl)C2)c2onc(N)c2c1Cl 1772641127 WRLGJSVRFOTDKJ-GFCCVEGCSA-N 472.336 3.615 0 1 JHAF O=C(NC[C@H]1[C@@H]2CN(C(=O)CCc3cc(Cl)cc(Cl)c3)C[C@H]12)c1ccc2nc(O)oc2c1 1857629325 HMCLYGPQZCPCFN-NNZMDNLPSA-N 474.344 3.907 0 1 JHAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccc(C)c3)cc2c1C(N)=O 1857774433 IRGAVEDIAARWCQ-UHFFFAOYSA-N 460.581 3.984 0 1 JHAF COC(=O)C1=CCC[C@H]2[C@@](C)(CCC3=CC(=O)O[C@H]3OC(C)=O)[C@@H](C)CC[C@]12COC(C)=O 2356493303 NRCPUYQCRMQAEF-POIUJIELSA-N 462.539 3.634 0 1 JHAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@H](O)CCC[C@H](C)CC=C[C@H]3[C@@H]1O 2356690815 LXQIGOPEYPYPQE-XFNODMQWSA-N 481.633 3.860 0 1 JHAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(CCCO)c1O 2356702622 MUSZBEOJUUSKBE-DFHRPNOPSA-N 478.541 3.843 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2ccccc2)C1=O 61921193 JOSRXJUPBCUXAC-QTDDQOEGSA-N 485.506 3.532 0 3 JHAF CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4F)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 9598166 BRBQTFZHLKVCEJ-GFXAMXPBSA-N 488.515 3.741 0 1 JHAF COC(=O)[C@H]1[C@@H](c2ccc(I)c(Br)c2)C[C@@H]2CC[C@H]1N2C 13642599 SOOWMMHWPWUDNC-DRABBMOASA-N 464.141 3.793 0 1 JHAF CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCC[C@H]3CO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 29038533 NQXTWVRGKUFRQC-SVFBPWRDSA-N 469.047 3.815 0 1 JHAF CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)[n+](C)c2)n2c1CCC2 29398640 WDVUQONHNZRWOC-UHFFFAOYSA-O 463.986 3.848 0 1 JHAF CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCOCC2)n3CC(F)(F)F)CC1 34597984 JMMPWIMTSLNDKB-UHFFFAOYSA-N 453.505 3.928 0 1 JHAF CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)N1CCN(c2ccccc2)CC1 45386855 MEKGULBCTOMNNL-UHFFFAOYSA-N 462.529 3.794 0 1 JHAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(N)=O)c1 49054086 LWSGIZCOBNMXTH-UHFFFAOYSA-N 463.278 3.924 0 1 JHAF COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(Br)c4)CC3)n2)cc1 70459597 GVQBNMHBBCBWEY-UHFFFAOYSA-N 471.355 3.789 0 1 JHAF C[C@@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(F)cc2Br)C1=O 72105544 ZTEJXIRGYAACSU-HNNXBMFYSA-N 459.069 3.967 0 1 JHAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1cccc(F)c1 95576041 UBHJXHWLGZSENS-UHFFFAOYSA-N 491.928 3.705 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95889016 CSQGJZBEQSOQQP-POAQFYNOSA-N 473.913 3.839 0 1 JHAF 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 95911166 WWSWYXNVCBLWNZ-WNSGXPCISA-N 458.473 3.560 0 1 JHAF in-vitro CCc1cc2c(cc1N1CCN(C(=O)CN(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114801979 PQQMCUPRWPYMNB-UHFFFAOYSA-N 483.616 3.682 0 1 JHAF NCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cc1 168456072 LQLCCPIJVCCCDZ-KAOXLYBCSA-N 494.433 3.669 0 1 JHAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21NC(=S)N(C2CCOCC2)C1=O 201206982 GIDPASWLICOOCL-JHJOLFGTSA-N 479.440 3.672 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3c(F)ccc(F)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1 205656763 NPPJPSWJANUZGN-ZOWXZIJZSA-N 469.464 3.730 0 1 JHAF CCC(CC)CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN)C1=O 206902920 CUXGFAFNHPUFBW-DHIUTWEWSA-N 459.034 3.567 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncnc2)c1 224373399 KSVMXLZKYBUCLY-AWEZNQCLSA-N 459.428 3.508 0 1 JHAF CCCCCN1CCC[C@H](C(=O)N2CCCN(C(=O)[C@H]3CCCN(CCCCC)C3)CC2)C1 253635223 WOUFXYLHOFCPIR-DQEYMECFSA-N 462.723 3.852 0 1 JHAF CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1 473117332 YROPNRUDQUOOPK-UHFFFAOYSA-N 455.502 3.672 0 1 JHAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(Br)ncc2[nH]1 586945500 HGLOIMADUFSZHB-UHFFFAOYSA-N 455.384 3.989 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cccc(I)c2[nH]1 586945558 JAONVCBMLOUTFN-ZDUSSCGKSA-N 497.358 3.600 0 1 JHAF O=C(c1ccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2c1)N1CCN(CCO)CC1 587138197 ZSQCKNFQSYPVMY-UHFFFAOYSA-N 481.753 3.535 0 1 JHAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2c(I)cnc(Cl)c2[nH]1 587194406 RYDMKPAJGOFTSZ-JTQLQIEISA-N 479.750 3.733 0 1 JHAF C[C@]1(c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610365 XMCHJODNPABXFR-YPAAYVHUSA-N 495.553 3.727 0 1 JHAF CCOC(=O)[C@]1(c2ccc(OC)cc2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962627483 POEPESGYBBNPNL-CUNXSJBXSA-N 497.544 3.951 0 1 JHAF CCOC(=O)[C@@H](C(C)=O)[C@]1(C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963930338 YTCUODIEARRQTR-KOSHJBKYSA-N 485.972 3.812 0 1 JHAF NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)Cc4ccc(F)c(F)c4)cc3)c(=O)oc2c1 1772596671 FAJLXCANOIGEDH-UHFFFAOYSA-N 486.452 3.502 0 1 JHAF CCN1CCC(Nc2cc(-c3ncnc4c3CN(c3cnc(OC)c(C)c3)CC4)ccn2)CC1 1857584025 YDIOYIKLGMGEOU-UHFFFAOYSA-N 459.598 3.710 0 1 JHAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)N1 1857589682 BKYURKNLGLQDPF-MRXNPFEDSA-N 483.800 3.953 0 1 JHAF Nc1c2c(nc3c1[C@H](c1ccc(Br)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2 1857762221 NJJVXEXERSQKAY-NRFANRHFSA-N 475.346 3.722 0 1 JHAF C[C@@H]1CCCC=CC=C[C@H](O)C[C@H](O)CC=CC=C[C@@H](OC(=O)CC(=O)O)CC=CC=CC(=O)O1 2356410034 ZJSLOGHFCRASLO-UEQSERJNSA-N 488.577 3.718 0 1 JHAF CC(=O)O[C@@H]1[C@H](O[C@@H]2CC[C@H](C)[C@]3(C)C[C@H](C(C)=CC=CC(C)(C)O)CC[C@H]23)OC[C@H](O)[C@H]1O 2356677267 MRYOFKDORPTZIE-XMJARQINSA-N 480.642 3.507 0 1 JHAF CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2ccccc2)[C@H]1CCCO 13634642 AMLUEPYZYOXFLG-INNMJMHTSA-N 464.606 3.780 0 3 JHAF O=C(Nc1cc(Cl)ccc1O)C1=CC2=N[C@@H](c3ccc4c(c3)OCO4)C[C@H](C(F)(F)F)N2N1 100536789 WKLVQDFUJPWMIQ-KZULUSFZSA-N 480.830 3.891 0 3 JHAF O=C1Nc2ccc(Br)cc2[C@](O)(C(=O)N2CCCC2)N1c1c(F)cccc1F 8661978 GKIDDSBVOPRQKF-IBGZPJMESA-N 452.255 3.547 0 1 JHAF Cn1c(C(=O)N2CCC(C(=O)NCCCN3CCc4ccccc4C3)CC2)cc2sccc21 9847819 IJIZOSOVLLGRRO-UHFFFAOYSA-N 464.635 3.657 0 1 JHAF CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2[C@@H](c2ccccc2)[C@H]1O 13672964 GPOORQNDBRXXEY-DNVJHFABSA-N 465.637 3.925 0 1 JHAF CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(C(=O)NC)c2C1 13809344 CADNWDWVMFMZHL-HXUWFJFHSA-N 469.626 3.551 0 1 JHAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C(C)C)c(OC)sc4c3=O)C[C@@H]21 13863020 KHIULIFNYWCVQZ-MAUKXSAKSA-N 469.607 3.554 0 1 JHAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Br)c3)N2C(=O)CN1C1CC1 15955885 YUYIWWFTWBLUEU-DENIHFKCSA-N 450.336 3.778 0 1 JHAF biogenic Clc1ccc2c(NCCCN3CCN(CCCN[C@@H]4Cc5ccccc5CN4)CC3)ccnc2c1 27645522 LPTCMGDBLJZDIZ-NDEPHWFRSA-N 493.099 3.960 0 1 JHAF COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NC(=O)c1ccccc1)c1cc(=O)c(OC)ccc12 27714598 UMXYWSBGBBCCPV-QUURXOELSA-N 463.530 3.648 0 1 JHAF CN1CCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 28948636 ARPFWVKYXJZULB-SJORKVTESA-N 472.014 3.737 0 1 JHAF O=C(N[C@@H](Cc1ccccc1Cl)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1 29057107 HJMXVPPJJMSWFO-NRFANRHFSA-N 460.361 3.799 0 1 JHAF in-vivo CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NS(=O)(=O)c4cccs4)[C@@H]2C(=O)N3)cc1 33935512 UQGQEDDEHMYBFU-TZIWHRDSSA-N 499.639 3.651 0 1 JHAF biogenic O=C(Cc1ccccc1)NC(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)(C(=O)O)C(=O)O 40576736 FJFUCYMBQHGJGM-UHFFFAOYSA-N 472.497 3.556 0 1 JHAF CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)cc(F)c2Cl)([C@@H]2CCCCN2C)CC1 40866652 GAUTYHKZTBWXHG-IBGZPJMESA-N 492.032 3.654 0 1 JHAF CCOc1ccc(C(=O)N(CCN(C)C)c2ccnc3cc4c(cc23)OCO4)cc1OCC 45484158 WLHZQTFQBAMJLG-UHFFFAOYSA-N 451.523 3.969 0 1 JHAF CNc1cc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)ccn1 96907470 NUELOPFROCIPLJ-SFHVURJKSA-N 471.521 3.611 0 1 JHAF COc1ccc(-c2ccc(OC[C@H]3C[C@H](C(=O)NS(=O)(=O)c4ccccc4C)O[C@@H]3C)cc2)nc1 100060208 BGXAOTTWXYPIQN-DRMXPCRNSA-N 496.585 3.743 0 1 JHAF in-vitro COCCOc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695166 HKAJDVBSGPKCBX-SFTDATJTSA-N 477.517 3.650 0 1 JHAF C[C@@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCN)C1=O)c1ccc(Cl)cc1 206896278 HKNGQTNXBWWWPO-AFWDCEBSSA-N 493.051 3.935 0 1 JHAF C[C@@]1(c2sc(-c3ccnc(-c4ccco4)c3)cc2Cl)CS(=O)(=O)[C@]2(CCOC2)C(N)=N1 217752516 XMAJTXQDFFTSRK-SFTDATJTSA-N 477.995 3.883 0 1 JHAF COc1ccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cc1F 218670562 GXYWKLODYORGKX-QFIPXVFZSA-N 480.563 3.582 0 1 JHAF C/C=C(\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@@]12C 257476675 LRRBQWHWKJDDAW-SJDUAGFRSA-N 492.697 3.700 0 1 JHAF endogenous,in-man Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(OCC(F)F)CC1 261180500 VYVHMQOVLQPBNR-UHFFFAOYSA-N 474.508 3.836 0 1 JHAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1)C1CCOCC1 261191077 ZERNPQRYLXBKKZ-XUTJKUGGSA-N 456.656 3.910 0 1 JHAF O=C(O)c1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1F 586950503 YCOFQWDXIXUPLI-UHFFFAOYSA-N 469.450 3.639 0 1 JHAF O=S(=O)(Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951180 QCIFZRMNMMZWAQ-UHFFFAOYSA-N 454.531 3.820 0 1 JHAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](N)c3ccsc3)nc1-2 587025349 LRSFLCPHDGEVSM-MRXNPFEDSA-N 471.525 3.595 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c12 587055650 LFZPGWDSPXPDBE-UHFFFAOYSA-N 477.373 3.997 0 1 JHAF C[C@@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587128491 MXECMFUMXAGLME-VIFPVBQESA-N 495.886 3.918 0 1 JHAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(CC2OCCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577173 JLXWMPPGFDBBGN-JUCRVNNTSA-N 471.506 3.769 0 1 JHAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OCC(N)=O 587691122 CBRURDVWJNZKSC-LZVRBXCZSA-N 457.727 3.738 0 1 JHAF COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C[S@](=O)CC(=O)O 587842971 XELUYEAUONAKOV-DDILOZNCSA-N 484.387 3.728 0 1 JHAF CCOC(=O)C1=C[C@@H](COc2ccc(Cl)cc2[C@H]2NCCc3cnc4c(OC)cccc4c32)ON1 963038386 SFNKCOCFNSFABI-SSOJOUAXSA-N 495.963 3.861 0 1 JHAF COc1ccc2c(c1OC)[C@]1(CC(C)(C)CC(=O)[C@H]1C(C)=O)N(C(=O)c1ccccc1N)CC2 963137113 HYGOZOTXRGDEDP-AJTFRIOCSA-N 464.562 3.774 0 1 JHAF COC(=O)c1c(Cc2ccc(F)cc2Cl)nc(-c2ccccn2)nc1CN1CCOCC1 1772571090 ZLWIBDOMLXUUMX-UHFFFAOYSA-N 456.905 3.541 0 1 JHAF O=C(N[C@H]1CC(F)(F)C[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1ccccc1-n1nccn1 1772588780 KDDGILRGTBBNDE-GJZGRUSLSA-N 452.387 3.689 0 1 JHAF CCC(CC)O[C@@H]1C=C(C(=O)Nc2ccccc2)C[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O 1772631561 FFFXKQACZDWKFW-BHDDXSALSA-N 459.587 3.927 0 1 JHAF CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C 1772638188 FRGRAJGEPOUXNR-UHFFFAOYSA-N 480.878 3.624 0 1 JHAF COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)c(C)c3n2C)cc1 1857589781 QNXLLVFJXAMRLO-OAHLLOKOSA-N 476.982 3.886 0 1 JHAF CC(=O)O[C@@H]1CC(=O)O[C@H]2C[C@@H](CCC(Cl)=CCC=C1C)O[C@@H]2[C@H]1C=C(C)CC(=O)O1 2356467406 PJEGJKFSPOTQNK-ISKJSYKVSA-N 452.931 3.892 0 1 JHAF CCN1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccc(SC)cc2)CC1 20117349 WTXRINIWIIDTEO-RPWUZVMVSA-N 483.634 3.500 0 3 JHAF CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763197 NWAXRJNYIYHVJW-IRLDBZIGSA-N 487.666 3.671 0 1 JHAF CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CCCCC1 13799525 UWJXWBHXTPJNMN-GVXSCFBNSA-N 458.691 3.768 0 1 JHAF CCc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1 13859897 JGRFHTWWWXEAHZ-QFIPXVFZSA-N 456.608 3.663 0 1 JHAF C[C@H](CN1CCN(C[C@@H](c2cccc(Cl)c2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1 22927942 YHDSDSYGZUMRGB-GJZUVCINSA-N 469.073 3.765 0 1 JHAF O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(C(=O)N2CCc3ccccc32)CC1 40504483 OQGDTXOTCOHFRR-UHFFFAOYSA-N 455.967 3.544 0 1 JHAF CC(C)CCOc1cc(CN(CCC(N)=O)c2cccc(CCC(=O)O)c2)cc(OCCCN)c1 45337988 HKNBGEHPGMNHQD-UHFFFAOYSA-N 485.625 3.738 0 1 JHAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCSC 82220370 FKIPTVDMQUIWEV-FCHUYYIVSA-N 462.656 3.673 0 1 JHAF CC(=O)N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1 88260937 RICSOXQKAWQJLZ-UIOOFZCWSA-N 454.636 3.726 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95689588 JAZMVIWKDLKWHZ-UMEGOILYSA-N 482.625 3.826 0 1 JHAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95797734 OJZQUYYEWYHBHO-OMNMMPEASA-N 459.590 3.870 0 1 JHAF O=C1N(Cc2ccc(-n3cncn3)cc2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173119 UAHFHOYJLIYZAC-UHFFFAOYSA-N 453.550 3.620 0 1 JHAF CC(=O)O[C@H]1CC[C@@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@H]1N 96177744 LOLRKVLXOGUMJN-FVFQAYNVSA-N 480.515 3.956 0 1 JHAF CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1 100634091 XYMGBQVLIQVGBW-BGYRXZFFSA-N 492.605 3.643 0 1 JHAF C/C(CN(C)C)=C1\C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1 147087235 NGJDPXNIQSSZNY-CBIIRDDDSA-N 452.559 3.847 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(Cl)c3F)C[C@H]3C[C@@H]32)c2ccccc21 205056180 LITIXFKLXUKKLH-VQTKTOELSA-N 455.877 3.994 0 1 JHAF COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NCc2ccccn2)cc1Cl 211322998 BCJVQQJQFQTUGB-IRXDYDNUSA-N 464.957 3.532 0 1 JHAF NC[C@H](c1cc(C(F)(F)F)ccc1F)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219031273 NHLVVBQVYVWDTO-LJQANCHMSA-N 478.469 3.845 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC=C3[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 255272797 VENIYJFGQULNDU-ZIHSIMSQSA-N 470.606 3.543 0 1 JHAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 299874047 ATXDVVWONZYVMN-YMVVMYQSSA-N 494.632 3.943 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299881909 OVPCSKXOYUZREY-KYPHJKQUSA-N 470.573 3.783 0 1 JHAF O=S(=O)(CCc1nc2ccc(I)cc2[nH]1)c1ccc2c(c1)CCC2 586919995 CDORYEOFTOJWHG-UHFFFAOYSA-N 452.317 3.673 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586938717 XTKZQJXOEZACDC-JTQLQIEISA-N 465.910 3.749 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c([C@H](C)n3ncc(I)c3C)nc2c1 587181714 AHRZEOBGACRTJX-QMMMGPOBSA-N 489.111 3.831 0 1 JHAF C[C@]1(c2cccc(S(=O)(=O)NCCC(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369550 KJHAXXKFHGSEOK-UKILVPOCSA-N 499.516 3.559 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CN1CCNCC1)c1ccc(Br)cc1 587544373 KKZUKLPLJUOYJY-WIOPSUGQSA-N 495.373 3.917 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1c(I)cnn1C 587861874 DHFUJMWSNRFRAU-UHFFFAOYSA-N 476.196 3.604 0 1 JHAF Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21 653845420 VDJFDZIICOTJPI-UHFFFAOYSA-N 468.561 3.713 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1cccc(C(=O)NCCNC(=O)OC(C)(C)C)c1)N(C)[C@@H](C)C2 962569081 MDXOSEGXXOURRU-XDHUDOTRSA-N 483.609 3.924 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](c2occc2C(=O)O)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963064183 JWYPTBGDQSBIQE-ZWOKBUDYSA-N 470.478 3.546 0 1 JHAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1ccc(-n2cccc2)cc1 963704884 PGOYYYADQYSPQH-GMQQYTKMSA-N 481.552 3.680 0 1 JHAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCC(O)CC3)c2n1 1772634166 RDBQZAOHLXXDCN-UHFFFAOYSA-N 454.095 3.523 0 1 JHAF CC(C)CCc1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C 1857582192 RJWUZTHDOQKEMB-UHFFFAOYSA-N 481.471 3.757 0 1 JHAF O=S(=O)(Nc1ccc([C@@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccc(F)cc1 1857634490 ZSHMDPCGQJPOQE-NRFANRHFSA-N 475.592 3.701 0 1 JHAF C[C@H](c1ccccc1)N(C)c1nc(=NCCN(C)C)nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]1 1857654079 ZPVWVQYZWWJKKY-GFCCVEGCSA-N 482.457 3.952 0 1 JHAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356313783 ZUQDCPQMIHPZNV-XRCDYVQYSA-N 468.667 3.582 0 1 JHAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3C[C@@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC 2356663642 PLZLLRPGNBZDSI-DXBBTUNJSA-N 481.545 3.730 0 1 JHAF COc1ccc([C@@H](CCN2CCOCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc1 13661044 MCDMHGWPNPQULY-HXUWFJFHSA-N 453.535 3.981 0 3 JHAF O=C(c1cc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)ccc1Cl)N1CCN(c2ccccc2)CC1 8683508 IAHGXVHKGNRTDQ-XFDIAKHOSA-N 463.965 3.838 0 1 JHAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(NC(C)=O)cc2)cc1 13761484 KJNXTLHIZCKQRF-MHZLTWQESA-N 473.481 3.781 0 1 JHAF Cc1ccc([C@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C 26825866 CGQZKFYVAINFRN-DHLKQENFSA-N 454.592 3.988 0 1 JHAF CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@@H](N(C)C)C4)nc3c2)n1 27548818 RGVZJIADHIMQML-LHUXKHBRSA-N 495.649 3.688 0 1 JHAF O=C(O)C[C@@H]1OC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21 29128530 PUNZTUWXCLUSNO-XWTGJVNOSA-N 491.548 3.822 0 1 JHAF C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CCCC1 43554224 NKXNJSXRFQUGAQ-DORZFYORSA-N 491.654 3.742 0 1 JHAF biogenic O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CCCNC2 66124151 TXJNHBFSSGFNQR-NRFANRHFSA-N 487.984 3.752 0 1 JHAF CCCC(=O)N1C(=O)[C@]2(SC[C@H]3C(=O)N(Cc4ccc(Cl)cc4)C(=O)N32)c2ccccc21 66251491 SILQQSNZGUROKH-FDDCHVKYSA-N 469.950 3.746 0 1 JHAF O=C(N[C@@H]1CCCCNC1=O)c1ccc(CNC(=O)c2coc(-c3ccc4ccccc4c3)n2)cc1 82081739 QSRMOZXJLGKQNL-HSZRJFAPSA-N 482.540 3.823 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)Cc2ccccc2OC)C1 82200445 IFFJFJCNQTZNTJ-JTHBVZDNSA-N 456.558 3.522 0 1 JHAF C[C@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccc(F)cc3)c(=O)n21 82212264 ICONULJYYMMNNK-ZDUSSCGKSA-N 464.419 3.695 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1nccs1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95680985 YMXFMJSKABUNPZ-SVMVAKDDSA-N 488.654 3.888 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)NC[C@@H]1C 95689888 YXLXBGWRVYMONT-PONJGIIJSA-N 458.534 3.563 0 1 JHAF NC(=O)[C@@H]1CCCN1c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114764093 IXNJXEGCAHYBDJ-QHCPKHFHSA-N 451.615 3.600 0 1 JHAF O=C(Nc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1)N1Cc2ccccc2C1 166691282 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962930617 YRUYFODSQIFDCD-MHZLTWQESA-N 494.613 3.950 0 1 JHAF COc1cc2c(cc1OC)[C@]1(C(C(=O)O)=CN(C)c3ccccc31)N(C(=O)c1ccccc1N)CC2 963154598 LFWFETYMZZYSMF-MUUNZHRXSA-N 485.540 3.646 0 1 JHAF CC(C)(C)c1ccc([C@@]2(c3c[nH]c(C(N)=O)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963231537 MXRLLJLGNISANA-YWEHKCAJSA-N 468.557 3.850 0 1 JHAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnnn2-c2ccccc2)N1C(=O)c1ccccc1 963444828 HCGXCXAPKBZOIR-WIOPSUGQSA-N 463.497 3.990 0 1 JHAF C[C@H]1[C@H](/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(C(=O)NCCO)CC1(F)F 1772600600 MAMOENPXWFQBBC-VSIWPYLTSA-N 488.506 3.849 0 1 JHAF COc1cc(/C=C/C(=O)N[C@@H](CC(C)(C)C)NC(=S)Nc2cccnc2)cc(OC)c1OC 1772618172 MCLSVNJBNCGSCN-SQUSKLHYSA-N 472.611 3.986 0 1 JHAF CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc([C@@H](C)CC)cc1 1857771734 AVWJLYSWXDFACL-KRWDZBQOSA-N 469.586 3.545 0 1 JHAF CC(=O)OC[C@]1(C(=O)O)CCC[C@@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@](O)(COC(=O)C(C)C)C3 2356489103 JRVDZOPVESPLJF-LTIWKKDXSA-N 464.599 3.957 0 1 JHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(CC=Cc5ccccc5)CC4)[C@@H]3[C@@H](O)[C@@]21C 2356621728 OENXBRAOGMLWJQ-BWJQEDEUSA-N 450.623 3.602 0 1 JHAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@H](O)[C@H](O)[C@@H](O)C[C@@H](O)C=CC=CC(C)=C1 2356715690 OXBKRYKWMRJSMZ-XSAAJHIVSA-N 483.649 3.594 0 1 JHAF COc1ccc(C[C@H](N)c2csc(NC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1 61907103 CAPJNBWREHDGBW-SFHVURJKSA-N 456.568 3.776 0 3 JHAF C(=C/c1ccccc1)\CN1CCN([C@H](c2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 72121417 OSTBJYKDPYQJOU-NRTJEHLZSA-N 494.599 3.854 0 3 JHAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1N 789983 QYFSFCKJZIHXSB-OFNKIYASSA-N 476.602 3.502 0 1 JHAF COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)c(C)c(C)n4C)cc2)ncn1 3634516 ILVXOYBENQPFDW-UHFFFAOYSA-N 465.535 3.647 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4152971 WWUXZBCQENKQJA-YQHSJXJLSA-N 452.551 3.996 0 1 JHAF N=C(N)c1cccc(C[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc2ccccc2)c1 6733287 QYKLXCYULDLMPX-QQJVBVIDSA-N 487.648 3.509 0 1 JHAF in-vitro COc1ccc([C@H]2[C@@H](C(=O)N3CCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 9776655 QRORSSSQPACWIZ-RDPSFJRHSA-N 468.550 3.828 0 1 JHAF CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)C)c1ccc(F)cc1 13674901 DNJSBDNZKQDHAG-SDHSZQHLSA-N 479.596 3.548 0 1 JHAF CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC)C(C)C)C(C)C 13798137 FARRCGIVYFCGFY-MQFRRQCYSA-N 455.684 3.540 0 1 JHAF O=C(CCc1ccccc1)c1cc(O)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 22930349 PSWWQPWWEQLNIU-AREMUKBSSA-N 474.601 3.765 0 1 JHAF COc1cc2c(c(OC)c1OC)-c1cc/c(=N/CC(F)(F)F)c(O)cc1[C@H](NC(C)=O)CC2 26984313 KIKPAWOOAIGIRO-MRXNPFEDSA-N 466.456 3.671 0 1 JHAF COc1c(C)c2c(c(O)c1C[C@@H]1C(Br)(Br)[C@]1(C)CCC(=O)O)C(=O)OC2 27981453 VOXXYPLPEPDDIH-APPDUMDISA-N 492.160 3.909 0 1 JHAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NCc3ccc5c(c3)NC(=O)CS5)C4)c2n1 28703212 QLPCUGFCMMHTOH-KRWDZBQOSA-N 472.574 3.515 0 1 JHAF COc1ccc(Br)cc1[C@H]1CCO[P@@](=O)(COCCn2cnc3c(N)ncnc32)O1 28974742 IWVWLMRPFIFHOT-FOGNVHKLSA-N 498.274 3.525 0 1 JHAF CC(=O)O[C@@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)Nc1ccccc1S2 38192588 YTCWZQOLIWKUPG-KHOMTPLRSA-N 483.590 3.834 0 1 JHAF c1ccc(Cn2nnnc2[C@@H](c2ccc(-c3csnn3)cc2)N2CCCN(C3CCC3)CC2)cc1 62225144 DPEPLUFCOTXIJN-RUZDIDTESA-N 486.649 3.890 0 1 JHAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82139948 DUGYPPAANBJLBI-NRFANRHFSA-N 475.568 3.955 0 1 JHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@@H](NC(C)=O)CC2 88260930 QPFQUKFRKAONTL-DQEYMECFSA-N 460.615 3.865 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)NC[C@@H]1C 95687470 XXRTVYZBLVRFRW-SMASLZHESA-N 476.524 3.702 0 1 JHAF O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2[nH]c(=O)[nH]c2cc1F 103252934 IQYQIFWKMHGAAL-UHFFFAOYSA-N 476.395 3.937 0 1 JHAF CS(=O)(=O)NCCOc1cc2c(cc1F)CCN[C@H]2C1(c2ccc(Cl)cc2)CCC1 114982987 VTQZTQGNJKTERC-OAQYLSRUSA-N 452.979 3.716 0 1 JHAF COc1cc(OC)cc(N(CCN2CCC[C@@H](N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204158522 WTEYUYQDYILCNS-HXUWFJFHSA-N 487.608 3.609 0 1 JHAF Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C4CC4)c3N3CC[C@H](N)[C@H](F)CC3)c(N)s2)c1 209925035 CYSBHVUICGXWOH-SJORKVTESA-N 487.580 3.889 0 1 JHAF CC[C@H]1Cn2c(nnc2-c2ncc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219115546 MLNVDFJOYSTXDN-LBPRGKRZSA-N 454.815 3.981 0 1 JHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(C)cnc(Cl)c3[nH]2)cc1 586932599 CCFOZQRDFKVSCQ-UHFFFAOYSA-N 483.937 3.664 0 1 JHAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(Br)ccc(Br)c2[nH]1 586957821 DCBWFTMJKPYBQL-HNNXBMFYSA-N 475.162 3.557 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(NC(N)=O)cc5)nc4c3)cc2)CC1 587244207 YFXILCZWFLYHFB-UHFFFAOYSA-N 497.603 3.763 0 1 JHAF C[C@@]1(CN2C(=O)c3ccccc3N/C2=C/N2CCOCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587518224 CUTCLRBJGBEVLM-FBRKSOCZSA-N 473.573 3.988 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(I)cccc12 587571311 QFRJXTVQXBZLJC-IERDGZPVSA-N 485.233 3.806 0 1 JHAF COC(=O)[C@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587590065 XAMAKLNCPDLSEX-IYJATWDHSA-N 469.490 3.665 0 1 JHAF CCCC[C@@]1([C@@H](C)CC)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O 961952325 OSEVXZYBSHDMIM-MONROFALSA-N 493.648 3.810 0 1 JHAF CC(=O)c1ccc2c(c1)[C@]1(CC[C@H](C(=O)O)n3cccc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621420 JQBFOSMNNILUIO-WYEJZRMESA-N 468.506 3.600 0 1 JHAF CCOC(=O)CCCC[C@]1(c2cccc(CN3CCN(C)CC3)c2)NCCc2c(C)ccnc21 963073541 QVLKINUCOPZWOK-MUUNZHRXSA-N 464.654 3.650 0 1 JHAF Cc1nncn1C1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1 1772579887 TTZDHGDYMSKHEK-UHFFFAOYSA-N 491.621 3.638 0 1 JHAF O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCCc1ccccc1)NC1CC1 1857603427 INGKYJLJBNXEDF-UHFFFAOYSA-N 479.631 3.706 0 1 JHAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC5CCCC5)ccc43)nc2N1c1ccn(C)n1 1857635296 BTDUDLNWZXNLKL-HXUWFJFHSA-N 498.591 3.720 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@@H](NCc2ccccc2C(F)(F)F)C[C@H]1O 2356288579 HOJJBFMLFGJECC-DHNNRRLOSA-N 475.486 3.992 0 1 JHAF CC1=C[C@@]23C(=O)[C@@H](C=C(CCCCCCCC(=O)O)[C@H](O)[C@]2(O)[C@@H]1O)[C@@H]1[C@@H](C[C@@H]3C)C1(C)C 2356854130 RLRYPFZIWXJLKS-ZDKJRRRRSA-N 460.611 3.638 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cccnc2SC)C1 4209553 RKLVJFUOAXJKAM-JTHBVZDNSA-N 484.666 3.846 0 1 JHAF CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](NC(=O)c2ccc(F)cc2)[C@H]1O 27520613 MNHSKPTYDJCZFV-FGZHOGPDSA-N 455.507 3.662 0 1 JHAF CCCCc1ccc(CNC(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27742658 DVLNNXZAGPUVDE-UHFFFAOYSA-N 456.550 3.722 0 1 JHAF CN1CCC[C@H](OC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 27987791 FKAFLSFFJLHFQK-XUZZJYLKSA-N 455.002 3.771 0 1 JHAF CN1CCN(CCC(=O)N[C@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 40955160 LXESGNWTRDSHAI-OEGZKJNMSA-N 474.693 3.790 0 1 JHAF CCCCOc1ccc(-c2ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc2)cc1Cl 49055524 HZVGZOQMJPNOFO-OAQYLSRUSA-N 457.891 3.918 0 1 JHAF 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CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccccc2OC(F)(F)F)CC1 40379877 PZNSZHOMCVJOPD-KRWDZBQOSA-N 499.555 3.872 0 1 JHAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccccc3)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 73337255 XZLSTDFFFYMQHP-NEBIIKFJSA-N 489.524 3.904 0 1 JHAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCCC1=CCCCC1 82071002 YQKGQYCNORCOTE-JOCHJYFZSA-N 484.622 3.582 0 1 JHAF CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCCC1)CC3 82201234 YTAMVGKPPJJJMG-QGZVFWFLSA-N 493.608 3.612 0 1 JHAF CN1CCN(C(=O)[C@H](COCc2ccccc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1 95552942 NEXRPVDFTJNSMM-QFIPXVFZSA-N 490.431 3.501 0 1 JHAF CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)ccn2)cc1 95577881 DYJPWLNHQUODAE-UHFFFAOYSA-N 489.561 3.656 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95687047 WMJBBURSGVKVBV-YYULODDRSA-N 471.573 3.790 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O 95709380 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CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C(C)=CC)[C@H]21 2356497411 MQLRFXKOLJMLHW-OUPKYBPWSA-N 488.577 3.982 0 1 JHAF CCN(CC)C(=O)[C@H]1CCCN(CC2CCC(CN3CCC[C@H](C(=O)N(CC)CC)C3)CC2)C1 38911428 ZMYFSPSNKUJOBD-HDLCADABSA-N 476.750 3.954 0 1 JHAF O=C(NCC1(N2CCOCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72181289 NBJILRZVNWFATM-UHFFFAOYSA-N 490.608 3.819 0 1 JHAF CCOCCOCc1ccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)c(OC)c1 73197191 CYHIQHDBFGBIFJ-UHFFFAOYSA-N 469.626 3.581 0 1 JHAF CC(C)[C@H](C(=O)NCCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15959047 NABXCDFZKCJLHA-QDPGVEIFSA-N 472.589 3.977 0 1 JHAF biogenic COc1ccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2ccccc2C)c(OC)c1 136423867 UPHVPPYQOPTOND-UHFFFAOYSA-N 464.551 3.714 0 1 JHAF Cc1ncsc1CCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@@H](C)CN2 82211659 BPBMAGPGHKGARZ-LBPRGKRZSA-N 481.500 3.515 0 1 JHAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82125230 BIRHXCMKVDGCQQ-SFHVURJKSA-N 479.581 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COC(=O)c1ccc2c(c1)C[C@@](NC(=O)CCCOc1ccc(Cl)c(Cl)c1)(C(=O)OC)C2 26386613 AIXPZUCILDTLAA-HSZRJFAPSA-N 480.344 3.766 0 1 JHAF CCO/C(O)=C1\C(COC[C@](C)(O)CO)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 26480254 HZQOMUFDPLLZFN-FNSGMJLWSA-N 488.364 3.545 0 1 JHAF C[n+]1cccc(C(=O)OCCOCCOCCn2ccc3cc(OCc4ccccc4)ccc32)c1 26996179 YKUXOFRMRNLOJO-UHFFFAOYSA-N 475.565 3.935 0 1 JHAF Cc1ccccc1CN(C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 27080022 AOXWFPMGOREYLC-UHFFFAOYSA-N 472.637 3.949 0 1 JHAF N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2C(F)(F)F)C1 27525639 CTAUBCHRUVBGIV-JTQLQIEISA-N 471.357 3.662 0 1 JHAF Cc1cc2c(cc1Cl)SC(N(N(C)C)S(=O)(=O)c1ccc(Cl)cc1)=NS2(=O)=O 28814802 STCACWIWRZDSJT-UHFFFAOYSA-N 480.420 3.620 0 1 JHAF CC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2 28883488 VUGLQUSKDGVICM-ZBTVKWRWSA-N 479.401 3.642 0 1 JHAF Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1 28898218 UTQFFMUHRGYGFM-YIXXDRMTSA-N 472.545 3.763 0 1 JHAF 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469.544 3.817 0 1 JHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(Br)cnc3[nH]2)c1 586951421 MUOSXMVADSEJSW-UHFFFAOYSA-N 472.162 3.591 0 1 JHAF COC(=O)c1cccc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c12 586956561 OARBPLDWQFWZDC-UHFFFAOYSA-N 463.515 3.777 0 1 JHAF O=C(O)CCC(=O)NC[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332735 MFNXCRCBUDZWMS-RSXGOPAZSA-N 481.451 3.906 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(c4ccccc4)CC3)nc3ccc(C)cn3c1=O)O2 587394390 GEQZYQYMUXQSJY-DEOSSOPVSA-N 495.583 3.927 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(I)cnn2C)N1 587737511 FPXHANPVOPOXDY-FUXBKTLASA-N 450.093 3.550 0 1 JHAF CN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 618011661 WVQCWIUCUBZOQS-UHFFFAOYSA-N 463.601 3.697 0 1 JHAF CN1CCC[C@H]1CCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ccccc3O2)nc1=O 653666927 SXMHUVMGMWWJBD-RBBKRZOGSA-N 489.572 3.548 0 1 JHAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2cccc(CN3CCOCC3)c2)(C2CC2)N1 962722415 WXTOPZOPLHGHQB-VWNXMTODSA-N 478.486 3.929 0 1 JHAF 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JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1 4296498 ZHIBPTGEUFBOTP-SQVLJLFZSA-N 458.942 3.869 0 1 JHAF COc1cc(CC[C@@H](C[C@H](CCc2ccc(O)c(OC)c2)OC(C)=O)OC(C)=O)ccc1O 13377896 DRDZHMFYPWLHJH-SFTDATJTSA-N 460.523 3.934 0 1 JHAF biogenic,in-vitro CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2S[C@@H](c2ccc(F)cc2)C4)CC1 27098850 CCBRZLUMKQELMD-GOSISDBHSA-N 457.502 3.577 0 1 JHAF CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(C)c1 28397031 OKMXNGZOJRNBHV-TVNLHAPGSA-N 487.685 3.905 0 1 JHAF COc1ccccc1CC(=O)NC[C@@H](c1ccccc1OC)N1CCN(c2ccccc2)CC1 28523036 TVFLYDDJEYBYQR-VWLOTQADSA-N 459.590 3.926 0 1 JHAF CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@@H]3[C@H](CC=C4CC=CC(=O)[C@@]43C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C 28969815 DVAOZDXOONOKIG-YTPDIAJSSA-N 468.590 3.970 0 1 JHAF CC(=O)N1Cc2ccccc2C[C@@]2(N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2)C1=O 36375485 XHZQTFKWGLCEBO-WNJJXGMVSA-N 484.552 3.836 0 1 JHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@H](NC(C)=O)CC2 88260933 KPJAUMQJYMYINR-JWQCQUIFSA-N 460.615 3.865 0 1 JHAF CNC(=O)CN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1 96921647 GRRFQSXRRGOCBD-UHFFFAOYSA-N 473.936 3.764 0 1 JHAF O=c1c(OCCN2CCn3c2nc2ccccc23)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1 148670609 PMQGNBOUOYQTPQ-UHFFFAOYSA-N 493.571 3.755 0 1 JHAF in-vitro C[C@@H](CO)NC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 169706892 NRMCNHRZOLZAMB-KRWDZBQOSA-N 487.612 3.567 0 1 JHAF Cc1ccc([C@H]2CCNC[C@@H]2COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc1 205527918 ZBELRVLBJKOYGL-HZPDHXFCSA-N 480.562 3.698 0 1 JHAF CN1CCC(C(=O)NC(=O)c2c(F)ccc(OCc3nc4cc(Cl)cnc4s3)c2F)CC1 210918844 WHLAOILNESDSJJ-UHFFFAOYSA-N 480.924 3.800 0 1 JHAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)CC1 299840998 XGVFNDUNPMLJSL-YYWHXJBOSA-N 480.012 3.994 0 1 JHAF CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC(F)(F)C3)n2)CC1 299858217 DKIKNCDTVATVTB-UHFFFAOYSA-N 456.419 3.815 0 1 JHAF COc1ccc(-c2nnc(-c3ccc4nc(CCc5ccc(S(N)(=O)=O)cc5)[nH]c4c3)o2)cc1 586929991 KGSZEJDJYBJVDQ-UHFFFAOYSA-N 475.530 3.721 0 1 JHAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(C)cc(Br)c3[nH]2)cc1 586940136 KKMCCBYEQSPSKQ-SFHVURJKSA-N 491.411 3.584 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nc(Cl)ncc5[nH]4)[nH]c23)cc1 586952723 GSAMUXKYKZYFNN-UHFFFAOYSA-N 454.899 3.964 0 1 JHAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1c(C)[nH]c(C(=O)OCC)c1C)CC2=O 587479681 AFCSTUVWEKZYRD-AREMUKBSSA-N 485.533 3.849 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572634 SWXXTRONXGFDIG-SQJMNOBHSA-N 450.418 3.911 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 587863689 QZVYFNXGUGWIJM-UHFFFAOYSA-N 459.833 3.567 0 1 JHAF COc1cccc([C@]2(C[C@H](C)C(=O)O)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963155429 YKCFVLQZZJQZAW-OLJPZDALSA-N 476.551 3.753 0 1 JHAF COC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)c2C1 1772646746 ICLMEKJUQKPSNH-UHFFFAOYSA-N 454.424 3.712 0 1 JHAF COc1cc(C(=O)O[C@@H]2C[C@]3(C)CC[C@H](C(C)C)[C@]3(O)CC[C@@]2(C)O)cc(OC)c1OC 2356682533 MXZWEUNFKTYREI-UWAYELFQSA-N 450.572 3.976 0 1 JHAF O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 2356745297 QFXWXDZTHUYYEM-KVOKEACQSA-N 496.954 3.989 0 1 JHAF COc1ccc(OC)c(NC(=O)C2=CC3=N[C@H](c4ccc5c(c4)OCO5)C[C@@H](C(F)(F)F)N3N2)c1 104007759 JVQQLDNRMRQYQB-XOBRGWDASA-N 490.438 3.550 0 3 JHAF COC(=O)[C@@]12CCCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCC12CC3CC(CC(C3)C1)C2 203469038 SPGAXSYKOJQAFG-OEHZWUKMSA-N 454.611 3.949 0 3 JHAF CCOC(=O)[C@@]1(C)c2[nH]c3ccc(OC)cc3c2CCN1C(=O)Nc1ccccc1C(=O)OC 2118946 BRPAJOOMBBICLP-RUZDIDTESA-N 465.506 3.832 0 1 JHAF biogenic COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1OC 4043482 PTKPZDWNYODXTR-UNMCSNQZSA-N 490.398 3.768 0 1 JHAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049077 AYMSESUYXAXIDD-BDYUSTAISA-N 455.558 3.894 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c1 4055803 RFHFLZTZAFRYGK-ISKFKSNPSA-N 469.969 3.959 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NC[C@H](O)CC 4152385 YWZNJDWKOWYDFA-PDXHDDNESA-N 491.382 3.835 0 1 JHAF CN1C(=O)N2[C@H](c3cccnc3)SC[C@H]2[C@@H]1C(=O)Nc1cccc(C(=O)c2ccccc2)c1 26656847 QHJAMINNBXQDHH-IMSXRSKXSA-N 458.543 3.801 0 1 JHAF Cn1c(CCNS(=O)(=O)c2ccc(F)cc2)ccc1/C(=C\CCCC(=O)O)c1cccnc1 27301223 PWJROBCGVCOUEB-HCDFXORVSA-N 471.554 3.767 0 1 JHAF COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NC(C)=O)c1cc(O)/c(=N/Cc3ccccc3)ccc12 27716135 UIHATFHITHAIMP-LNBJVWSJSA-N 476.573 3.792 0 1 JHAF Nc1cc(N2CCN3[C@@H](CCC[C@@H]3COc3ccc4cccnc4c3)C2)nc2nc(-c3ccco3)nn12 28635438 CWSLUZVZYCYUDL-VQTJNVASSA-N 496.575 3.637 0 1 JHAF Cc1ccc(C(=O)OC[C@H]2O[C@@H](N3C=CSCC3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1 29346060 OMOWRCWFMZVZAC-MQSCRBSSSA-N 467.543 3.847 0 1 JHAF C=CCCOC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1 35902900 XPXBZIBTBNBHEV-HHHXNRCGSA-N 468.513 3.959 0 1 JHAF C=CCOC(=O)/N=c1/[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1ccccc1 43554268 RWOBPSKFLLBULK-KBARMUAMSA-N 499.633 3.744 0 1 JHAF biogenic C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 45357773 WEEIYDPFNLRICS-NRFANRHFSA-N 479.588 3.541 0 1 JHAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCCN(c2ncccn2)CC1 45358181 HCLCPEQNORBHIY-GOSISDBHSA-N 466.561 3.554 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC 82197708 MSQRGHLMRMKEIR-WXGNNBKNSA-N 480.605 3.905 0 1 JHAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)[C@H](C)CN3)cc1 82211383 WYNOQCQAKSRKLJ-CYBMUJFWSA-N 461.349 3.972 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1cccnc1 95726124 UPRXTKFDLRBFGC-MPCDZSKCSA-N 478.568 3.635 0 1 JHAF C[C@H](Sn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc21)c1ccccc1 101033602 YPQGLDHGIMQEGT-AWEZNQCLSA-N 478.555 3.921 0 1 JHAF COC(=O)[C@@H]1[C@H](c2ccc(I)c(Br)c2)C[C@H]2CC[C@H]1N2C 101037157 SOOWMMHWPWUDNC-BAESOJJISA-N 464.141 3.793 0 1 JHAF CCC1(O)CCN(C(=O)O[C@H]2CC[C@H]3CCC[C@H]2N3S(=O)(=O)c2ccc(Cl)cc2)CC1 101099448 PQRXTVTWKPXNJI-RLLQIKCJSA-N 471.019 3.788 0 1 JHAF COc1ccc2nc(NC(=O)NC(=S)n3c(C)nc4cc(Cl)ccc4c3=O)sc2c1 103246323 BNSWETOTHVLHDE-UHFFFAOYSA-N 459.940 3.931 0 1 JHAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCN(C)CC1 104266316 HMEOBMUEXIZUBT-DQEYMECFSA-N 458.647 3.853 0 1 JHAF NC(=O)c1cccnc1COc1cc(-c2ccc(CN3CCOCC3)cc2)cc2ncccc12 147811554 KWIHZGPXHZCWIN-UHFFFAOYSA-N 454.530 3.807 0 1 JHAF C[C@@]1(O)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1 205442119 ANZVSVJXLRSKGN-HXUWFJFHSA-N 463.872 3.853 0 1 JHAF Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)n1 223537315 BQDHJFDZJGFRGD-VOJFVSQTSA-N 477.365 3.659 0 1 JHAF C[C@H](CCc1ccccc1)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 299881901 OVJAKHVQJNUVPQ-AVPJRLCVSA-N 486.616 3.847 0 1 JHAF O=C1COc2c(cccc2C2CCN(C[C@@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)N1 473145362 QVTFMRCALHRROQ-JOCHJYFZSA-N 486.568 3.868 0 1 JHAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)[C@H]2C1 587431837 IANXVUALZFYDRL-DPNDRGIASA-N 479.573 3.933 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(Cc2ncon2)c2ccc(Br)cc21 587459895 ZMHAQIBQYQDOAV-JOCHJYFZSA-N 484.306 3.898 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(I)cnn2C)N1 587738080 JWVSMWHIBQDXEZ-GLEZIHRCSA-N 464.120 3.724 0 1 JHAF CCCCNC(=O)c1ccc2nc(-c3cccnc3)c(NCc3ccc(NC(=N)N)cc3)n2c1 653801359 XUCQAFSOMFEJIH-UHFFFAOYSA-N 456.554 3.844 0 1 JHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2ccccn2)(c2cn(-c3nc(C)cc(C)n3)nn2)N1 962938872 ADSOJAUBTTYEPV-DWXRJYCRSA-N 450.550 3.767 0 1 JHAF COc1ccc2cc3[n+](cc2c1OCCCCCO[N+](=O)[O-])CCc1cc2c(cc1-3)OCO2 1772619817 FPAKEMZZVIMGKL-UHFFFAOYSA-N 453.471 3.845 0 1 JHAF CC[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cnc(=N)[nH]c1 1857597363 CFRHBJJMDMGLOR-IUIMMGEKSA-N 483.319 3.693 0 1 JHAF COc1cc(-c2cc(C(F)(F)F)cc(S(=O)(=O)NCCc3cccc(F)c3)c2)c(OC)nn1 1857634929 UWAXIZSYYILQMM-UHFFFAOYSA-N 485.459 3.840 0 1 JHAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)c3ccco3)c2=O)c1F 1857744427 VYAVPOZFKKWHAA-LJQANCHMSA-N 485.462 3.753 0 1 JHAF COc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN3CCOCC3)C[C@@H]2C(C)C)cc1 2356309857 UHTFMFLBBQOPLC-WRALFONMSA-N 486.657 3.510 0 1 JHAF COc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2C[C@@H]2COc3ccccc3O2)cc1 3039886 GQRZZZOOJQRQBK-PXDATVDWSA-N 450.535 3.580 0 3 JHAF CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 61921932 VFCOSEUKYCFOBF-QFIPXVFZSA-N 495.664 3.914 0 3 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 199359188 RQFADSLXFWWTDF-GOSISDBHSA-N 454.317 3.823 0 3 JHAF O=C(O)CCc1ccccc1C[C@H]1OCO[C@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1 3790816 MWQOKLJIUWWZJC-FYYLOGMGSA-N 484.936 3.974 0 1 JHAF COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1 13441815 HOWYBRUWCPHFED-QHCPKHFHSA-N 461.580 3.731 0 1 JHAF N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cc(Cl)ccc4O)c3O)nc2c1 14956764 QHNWGYJBPWRWJW-ZDUSSCGKSA-N 494.891 3.888 0 1 JHAF Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4F)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 20138169 QUWISDSGSMNHPR-OJXRJRMYSA-N 458.489 3.650 0 1 JHAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3ccc(OC(F)(F)F)cc3)ccc2=O)CC1 25409909 DJYIRZINIBODAD-MJGOQNOKSA-N 475.511 3.844 0 1 JHAF biogenic CN1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 28001261 FOIATOGDCIIDMZ-SANMLTNESA-N 453.030 3.799 0 1 JHAF COc1ccc(OC)c(S(=O)(=O)n2c3c(c4cc(OC)ccc42)[C@H](CN(C)C)CCC3)c1 28095848 FMMHFIJNISTTOF-INIZCTEOSA-N 458.580 3.886 0 1 JHAF CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 29397099 VYXFPVZHBSIZFX-UHFFFAOYSA-N 469.488 3.644 0 1 JHAF NCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1 34285190 FPDWDLAITHFTTP-UHFFFAOYSA-N 475.212 3.873 0 1 JHAF in-vivo COC(=O)c1cc(/C(=C\CCN2CCOC2=O)c2cc(C)c3on(C)c(=O)c3c2)cc(C)c1OC 36476124 XNBBXEBKNPSAJS-GXHLCREISA-N 480.517 3.818 0 1 JHAF COc1cc2cc(C(=O)Nc3ccccc3C(=O)N[C@H](Cc3ccccc3)C(=O)O)[nH]c2cc1OC 45286763 HFNXSLJJIVHTAZ-JOCHJYFZSA-N 487.512 3.863 0 1 JHAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)C1 68152699 RQWVKBRWYPLGMJ-HODYICPISA-N 482.646 3.980 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCN(C)C)cs1 82069273 HEUIGKYFVJKUQS-HXUWFJFHSA-N 467.591 3.655 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCN(C)C)co2)cc1 82071720 NNJDOIGCODLFLO-QFIPXVFZSA-N 467.591 3.787 0 1 JHAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(F)cc3F)cs2)CC1 82193516 IGJVFWVXIMDSSM-IBGZPJMESA-N 464.538 3.794 0 1 JHAF Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO 95601677 PFEWRFQNGBURGF-DNVJHFABSA-N 476.533 3.793 0 1 JHAF O=C(NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1Cl 95602947 IUXJWQVMGHARRI-IBGZPJMESA-N 492.016 3.829 0 1 JHAF CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C 95678603 SZJJHZGBIZRROX-CEYNDMKZSA-N 477.605 3.682 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 95687941 MZTUVCNMNHWJBB-DPOKWSEZSA-N 471.573 3.790 0 1 JHAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@H](c4ccc(-c5ccc(C)cc5)cc4)[C@@H]3C2)cc1 95871593 ANRYGWSWUCDGPA-ZWEKWIFMSA-N 471.557 3.874 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1 104534860 FPIQEGYGIRPLIO-WDJPJFJCSA-N 499.583 3.716 0 1 JHAF COC(=O)CCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117297237 KODBXXPNDCJHLE-QEIWAGNOSA-N 483.653 3.858 0 1 JHAF COc1cc(-c2cnn(C)c2CO)ccc1Nc1ncc2ccnc(NC[C@]3(C)CCOC3)c2n1 210919835 FIHOKEBZXLEGDC-VWLOTQADSA-N 475.553 3.508 0 1 JHAF CC(=O)c1ccc(O)c(-c2cc(O)c(C(C)=O)c(-c3c(O)ccc(C(C)=O)c3O)c2O)c1O 220731553 LMYZSUZRFYJGOK-UHFFFAOYSA-N 452.415 3.862 0 1 JHAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C1 299879990 LOZYVTIVRQVKDA-VDEOUVHESA-N 462.594 3.704 0 1 JHAF O=c1sc2ccccc2n1CCCCN1CCN(CCn2c(=O)sc3ccccc32)CC1 473085956 ZIMPWFVUTMMOLH-UHFFFAOYSA-N 468.648 3.537 0 1 JHAF CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O 473114106 MARJTHQRTDYWGB-AAQJLOEXSA-N 478.678 3.538 0 1 JHAF O=C(c1ccccc1)c1ccccc1OC[C@@H](O)CN1CCC(n2c(=O)oc3ccccc32)CC1 473144563 AJVUWOJCUJMYCS-QFIPXVFZSA-N 472.541 3.902 0 1 JHAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc5ccccc5cc4[nH]3)c2c1)N1CCOCC1 586959996 MCBPOMNDVMUWJM-UHFFFAOYSA-N 460.515 3.658 0 1 JHAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cccc(C(N)=O)c5[nH]4)c3n2)cnn1C 587128984 GYSXYNYSPQWCEU-UHFFFAOYSA-N 476.491 3.979 0 1 JHAF O=S(=O)(N[C@H](c1ccccc1)c1nc2ccnc(Br)c2[nH]1)c1ccc(F)cc1 587169676 HIOOUXLTTCGXLG-MRXNPFEDSA-N 461.316 3.927 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C(=O)NCCNC(=O)OCc3ccccc3)c1)O2 587385023 BBFDTRHXFOQJNK-DEOSSOPVSA-N 473.529 3.940 0 1 JHAF CCOC(=O)C(=CNc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1)C(=O)OCC 587433278 PVNWXXIKDXOHNR-IBVKSMDESA-N 465.502 3.780 0 1 JHAF C[C@H](NC(=O)CCC(=O)O)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587739423 BEAOBQWEZNJHIW-ALLJEULLSA-N 463.347 3.736 0 1 JHAF CCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587745186 VRDUPPWPUSZQKU-UYTHQXMGSA-N 455.368 3.720 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1 587869400 HUTFPKUSUHQUPL-UHFFFAOYSA-N 473.499 3.739 0 1 JHAF COc1ccccc1Cc1cc(C(=O)N2CC[C@H](Cc3nccnc3-c3ncc[nH]3)C2)ccn1 618016974 ZHJGBIYRKUKMKR-GOSISDBHSA-N 454.534 3.566 0 1 JHAF COC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963190039 WIUYLKGLWYEPSP-WDUKFBBWSA-N 453.844 3.937 0 1 JHAF COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)cc1)C[C@]21N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963552976 QEGREZIBQVXYES-IUGBQFMMSA-N 477.513 3.790 0 1 JHAF O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)nc1C1CC1)c1ncccc1-c1ncccn1 1772583747 HMBQAXPSSHQUTP-HOTGVXAUSA-N 469.471 3.988 0 1 JHAF Cc1ccc(S(=O)(=O)Nc2ccc3[nH]nc(-c4cccc(NC(=O)/C=C\C(=O)O)c4)c3c2)cc1 1772653527 VHRBAOFJRSFVHL-QXMHVHEDSA-N 476.514 3.918 0 1 JHAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2c(F)ccc(Cl)c2F)CC1 1857644064 CSOAUNPETVBQKA-UHFFFAOYSA-N 479.999 3.985 0 1 JHAF COCCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cccnc2c1O 1857648900 ZGTNWRUHUJIEBE-FQEVSTJZSA-N 459.590 3.908 0 1 JHAF C[C@@H](C[C@@]1(O)C(=O)N(C)C(=C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356627456 JWHSXBUUGFTVRQ-RGNHYFCHSA-N 475.027 3.892 0 1 JHAF CC(C)[C@@H](CCO)CC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356665719 CQDRJWAYTUMGAI-MFDSWSAISA-N 480.730 3.990 0 1 JHAF CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O1 2356694671 BHSWIEMRHAMRPG-FYBPZBEHSA-N 477.623 3.665 0 1 JHAF CC1=C[C@H](CNC(=O)C(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356875159 AMXBOZAVMBIGDU-ZRBLBEILSA-N 455.667 3.700 0 1 JHAF CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1 61905902 PCXSDEDHQGDFCW-HSZRJFAPSA-N 462.999 3.676 0 3 JHAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 61907479 CVNFWRWHSUBBAS-GOSISDBHSA-N 455.492 3.572 0 3 JHAF Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(OCc5ccccc5)ncnc43)CC2)c(C)c1 61947309 OHXYGRXPONZZPF-UHFFFAOYSA-N 484.604 3.675 0 3 JHAF COC(=O)C1=C(C)N(C)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H]1c1cccc(Cl)c1 199424455 AUARGNIAYPHBBT-NRFANRHFSA-N 473.957 3.945 0 3 JHAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)NCc3ccccc3F)ccc1O2 787879 SLINTMXSITZHDE-WIOPSUGQSA-N 495.595 3.729 0 1 JHAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC[C@H](O)CO)cc3)nc21 3962457 XCYATSRJUCZIJR-INIZCTEOSA-N 486.359 3.811 0 1 JHAF NCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1 13588680 SNMYABPHLKGWFL-VWLOTQADSA-N 476.621 3.943 0 1 JHAF COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CC4)CC(=O)N32)ccc1OC(C)C 15955012 HXNLIXSCBNHMLQ-QFQXNSOFSA-N 459.546 3.811 0 1 JHAF biogenic COc1cc2oc(=O)c(CC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(C)c2cc1Cl 15955614 OZOSXSGIJAJOAC-GOSISDBHSA-N 475.950 3.809 0 1 JHAF biogenic O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccncc2)c1 26181459 IZHQWOYBPUZTDX-UHFFFAOYSA-N 458.967 3.864 0 1 JHAF CN(CCOc1ccc(C[C@H](C(=O)O)S(=O)(=O)c2ccccc2)cc1)c1nc2ccccc2o1 26254515 MGZWRZKLJYAKDE-HSZRJFAPSA-N 480.542 3.813 0 1 JHAF COC(=O)CCc1cccc(Oc2ccc(CCNC(=O)CNC(=O)OC(C)(C)C)cc2)c1 26573283 OUGREKQPJJHUSA-UHFFFAOYSA-N 456.539 3.768 0 1 JHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1nccs1 28526742 DRKRJLHXAWZXGK-UHFFFAOYSA-N 485.997 3.927 0 1 JHAF O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCOCC1 29044289 VWGHPHKDTXAJJF-IRLDBZIGSA-N 486.037 3.823 0 1 JHAF CCc1cnc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82167102 LCUPGHSQUQQVKS-CQSZACIVSA-N 483.594 3.557 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198691 IDIOUTSNJGQLHZ-HRNNMHKYSA-N 493.648 3.682 0 1 JHAF CC[C@H]1Cn2c(c(NCc3ccc(C(=O)OC)cc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207681 ZTVGXGYVSQIJDO-QFIPXVFZSA-N 484.556 3.814 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95691788 AQYOFVQGYZLVTG-GAKIBJFNSA-N 471.573 3.790 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)CC1CC1 95730013 HECVFQDBQGDODC-XFAGBWLFSA-N 476.614 3.603 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)CC1CC1 95852718 AIHAJDLDDMXWEZ-XHNVNVPESA-N 471.642 3.767 0 1 JHAF O=C(O)CSc1nc(SCC(=O)O)c2c3c(sc2n1)CN(Cc1ccccc1)CC3 95926819 HWQGQKMESACCEE-UHFFFAOYSA-N 461.590 3.603 0 1 JHAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccnc(N2CCOCC2)c1 96170121 MMPWNABGQDWOHC-UHFFFAOYSA-N 474.948 3.806 0 1 JHAF CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4F)NN(C(=O)c4ccc(C)cc4)[C@@H]3C2=O)cc1 101263288 RKWWFHVUYIASKT-VXNXHJTFSA-N 473.504 3.793 0 1 JHAF O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1 114603417 OEUUOVONAQZIBE-UHFFFAOYSA-N 469.394 3.625 0 1 JHAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3cccc(C(F)(F)F)c3)cc2N1 116255238 NOYYKRBTVXBWHO-HSZRJFAPSA-N 454.404 3.886 0 1 JHAF C[C@@H](Cc1n[nH]c(=O)c2c1CCCC2)c1cccc(-c2cccc(C(=O)NCCN(C)C)c2)c1 142052986 VKLNTTARAAKNCR-IBGZPJMESA-N 458.606 3.953 0 1 JHAF CNc1nc(Nc2cc(OC)c(C(=O)NC3CCN(C)CC3)cc2Cl)ncc1C(F)(F)F 169705104 BZNBLAGOAMMSPJ-UHFFFAOYSA-N 472.899 3.767 0 1 JHAF CC(C)(Cn1c(=O)nc(Nc2cccc(OC(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O 200517059 OUDZDPSOGUVUGK-UHFFFAOYSA-N 494.882 3.563 0 1 JHAF C[C@@H]([C@@H](CCCCc1ccccc1)C(=O)N[C@@H](C(=O)Nc1cccnc1)C(C)(C)C)N(O)C=O 206835395 KFULGTLHROQOPP-PMOQBDJRSA-N 468.598 3.816 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)NN4CCC[C@@](CO)(Oc5ccc(F)cc5)C4)cc23)ccn1 217703027 OKBFPXPQTHMCPK-AREMUKBSSA-N 475.524 3.623 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3C[C@@H]4CN(C)C[C@H]4C3)cc2)n1 222595943 CBTSWOIZJPAPMH-FDTGPBLFSA-N 464.614 3.624 0 1 JHAF CCOC(=O)c1c[nH]c2ccc(OC)cc2c1=Nc1ccc(OCCCN2CCN(CC)CC2)cc1 473151533 PXYFETYOHQRSHY-UHFFFAOYSA-N 492.620 3.992 0 1 JHAF CCOC(=O)c1c(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]c2ccc(S(C)(=O)=O)cc12 587651408 SMJMWZBANKEQKU-UHFFFAOYSA-N 450.557 3.863 0 1 JHAF CCN1C=C(C(=O)OC)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 587766693 GYFLCOYDYIJUBD-XMHCIUCPSA-N 460.347 3.966 0 1 JHAF COc1ccncc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(SC)cc1 653871547 JFJIWUUJEMDXOD-UHFFFAOYSA-N 473.576 3.655 0 1 JHAF C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1c(Cl)cccc1-n1nccn1 1772572959 GSWFYQGXQASRJV-LIRRHRJNSA-N 465.867 3.883 0 1 JHAF COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccc(Cl)c(OC(F)(F)F)c3)nc(CO)c12 1772608804 HGGYFLJCJBLQLE-MRVPVSSYSA-N 459.812 3.894 0 1 JHAF C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1 1857534929 KAIWXKBZNMXPEK-UHFFFAOYSA-N 494.473 3.589 0 1 JHAF CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCN1CCOCC1 2356445258 ZVUHWOSJRCZGGC-KMDXXIMOSA-N 450.664 3.868 0 1 JHAF Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61905571 IYWZZWDBTFNMCK-QFIPXVFZSA-N 460.983 3.566 0 3 JHAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cc5ccncc5)cc4)CC3)c2cc1OC 13474805 DNJDMYKOPAOKQC-UHFFFAOYSA-N 484.560 3.987 0 1 JHAF COc1ccccc1N1CCN(CCCCn2c(=O)c3ccccc3c(=O)n2-c2ccccc2)CC1 13839383 SKHNQZNMIQHFQP-UHFFFAOYSA-N 484.600 3.763 0 1 JHAF CN1CCN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cccs2)CC1 20508607 AXIGAMLVVPFHSC-LOSJGSFVSA-N 480.678 3.725 0 1 JHAF CCCCC(=O)N1CCC(N2CCN(C(=O)c3c(NC(=O)NCC)sc4ccccc34)CC2)CC1 66073628 QQQBXHSLPSHWCX-UHFFFAOYSA-N 499.681 3.982 0 1 JHAF O=C(O)c1cccc(C(=O)Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)c1 72178207 JCSCIKQEPZVZHH-UHFFFAOYSA-N 462.487 3.828 0 1 JHAF NCCCNC(=O)C(CN)(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1 95573570 DDEVXUPNGQMWEQ-UHFFFAOYSA-N 461.450 3.920 0 1 JHAF CCCC(=O)N1CCC2(CC1)CN(C(=O)C1CCCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95666239 LRWQGMFHTQRSNA-JOCHJYFZSA-N 467.610 3.903 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C 95687503 JYGFGBGFPOJJBW-RRQZXNHTSA-N 499.652 3.948 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O 95700012 BCBYIZZMLGEEKG-SWYRRKHMSA-N 495.645 3.649 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccn1 95702388 DXOPJGHWGZXLLO-ISJBWFOZSA-N 495.645 3.649 0 1 JHAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)O3)cc1 95708235 PCRCNXPFNIRPJA-XMERXJNXSA-N 490.604 3.504 0 1 JHAF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(C)cc3)cc1)[C@@H]2CO 95866337 RDHMUURLBJTOQO-DXBVXKBHSA-N 471.557 3.874 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2 95888506 JIMJHZIUMLVXBA-IEIRFRATSA-N 465.550 3.835 0 1 JHAF CCCSc1c(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1 101580044 ZTQWBDPYISENON-NNPMYXDGSA-N 455.580 3.742 0 1 JHAF COc1cc(OC)nc(NC(=S)NC(=O)c2c(-c3ccc(Cl)cc3Cl)noc2C)n1 103184259 FJOZHCRJGZHKLR-UHFFFAOYSA-N 468.322 3.891 0 1 JHAF O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc2c(c1)OCO2 103244693 AVVIXBQVVAAVHK-QHCPKHFHSA-N 465.594 3.674 0 1 JHAF Cc1cc(-c2nn(C)c3nc(OCC(=O)N[C@H](C)c4c(C)nn(C)c4C)cc(C)c23)c(C)o1 117514673 LIKACLHWOBAKJP-CQSZACIVSA-N 450.543 3.760 0 1 JHAF COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1 118699749 FZTJERAWWYKCDB-UHFFFAOYSA-N 477.956 3.865 0 1 JHAF CCCC1([C@H](O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3C/C=C\CCCC(=O)NCCO)c2)CCC1 137017428 BQTKCNWHZNZDKI-XXMCAYFSSA-N 471.638 3.949 0 1 JHAF CCNC(=O)N1CCC(Nc2ncc(I)c(-c3c[nH]c4ccccc34)n2)CC1 263620250 AUFRUDIABNXVLI-UHFFFAOYSA-N 490.349 3.835 0 1 JHAF in-vitro CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)c2cccnc2Oc2ccccc2)C1 299876600 FYJOZNKXNUCTQM-GNLZIIPMSA-N 481.593 3.693 0 1 JHAF NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1 473124994 XVIJUQXXWONJQK-JOCHJYFZSA-N 472.467 3.826 0 1 JHAF O=S(=O)(NCc1nc2ccc(Sc3ccccc3)cc2[nH]1)c1ccc2c(c1)OCCO2 586941786 OIRXRHJSRXJWCE-UHFFFAOYSA-N 453.545 3.964 0 1 JHAF COc1cc2c3c(c1)O[C@@]1(c4cccc(OC)c4C(=O)c4ccc5c(c41)C(=O)C[C@](C)(O)C5)[C@@H](C2)C3=O 587448558 FJVPDFWPSLKSDK-VZILEOBVSA-N 496.515 3.819 0 1 JHAF C[C@]1(c2ccc(N3CCCS3(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615144 WNSVVDUAHKRWLE-XUZZJYLKSA-N 451.500 3.809 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nn(C)cc2I)N1 587733826 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C[C@H](Nc1ncnc(N)c1C#Cc1ncccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 219106141 XZZYHVABMXORNM-INIZCTEOSA-N 494.946 3.774 0 1 JHAF CCC[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc2c1OCO2 299825102 WNABZNZXSFWSQA-MHNQQFQPSA-N 470.533 3.691 0 1 JHAF O=Cc1cnn2ccc(-n3cc(CCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12 473112278 CGJFUPKHNBCZFP-UHFFFAOYSA-N 484.391 3.789 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(C(F)(F)F)nn3C)[nH]c2c1 587117327 ISMGBPLFAFPJEL-UHFFFAOYSA-N 451.430 3.792 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cncc(F)c5)[nH]c4c3)cc2)CC1 587176933 JXLSADFPESNOHV-UHFFFAOYSA-N 458.541 3.806 0 1 JHAF CCOC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572200 OKHAMSHJOIQIMC-HOFKKMOUSA-N 491.496 3.972 0 1 JHAF CCOC(=O)c1c([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c2ccc(S(C)(=O)=O)cc12 587651583 WREYKFOGNQMLBD-CQSZACIVSA-N 450.557 3.863 0 1 JHAF CCN(CC)S(=O)(=O)c1cccc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c1 587869662 MEYZVMRZYLGYJK-UHFFFAOYSA-N 482.484 3.692 0 1 JHAF 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COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3ccc(OCC=C(C)CC=CC(C)(C)O)cc3O[C@@H]1CO2 2356587014 VXBXQMZYISYYKS-NAKRPHOHSA-N 496.556 3.970 0 1 JHAF COc1ccc(N(C)S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 2459325 YBLSYWUUAYQWJZ-UHFFFAOYSA-N 465.369 3.582 0 1 JHAF C[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6C=CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4C 3786147 HHDYWLZQNLNPNX-FVLTZCIBSA-N 461.606 3.802 0 1 JHAF biogenic COc1ccccc1N1CCN(C(=O)c2cc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)ccc2Cl)CC1 8683510 ROVLVEVJMGRTEO-ZWYOGTPXSA-N 493.991 3.847 0 1 JHAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2S[C@H](c2ccc(F)cc2)C4)CC1 27098844 CCBRZLUMKQELMD-SFHVURJKSA-N 457.502 3.577 0 1 JHAF O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCOCC3)c2)c1Br 28711537 SEPNCGVQVYWECA-UHFFFAOYSA-N 456.314 3.930 0 1 JHAF CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccc(OCC)c3)nc2C(F)(F)F)cc1 49067609 PDEPDVKYOQSNRQ-UHFFFAOYSA-N 490.482 3.848 0 1 JHAF O=C(CCN1CCC(n2nccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66078729 KHZVAEYKJNLJMD-IBGZPJMESA-N 462.385 3.852 0 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485.592 3.692 0 1 JHAF C[C@H](Oc1cc(C(=O)N[C@H](C(=O)N2CC(F)(F)C2)C(C)(C)C)ncc1C1CC1)C(F)(F)F 146496245 VLLTWAIEGAIZNI-MEDUHNTESA-N 463.447 3.911 0 1 JHAF COC1CCC2(CC1)Cc1ccc(OCC(F)(F)F)cc1[C@]21N=C(N)N(CC(F)(F)F)C1=O 169700456 ICHCYPDHIPYINQ-ACQXTSFDSA-N 479.421 3.674 0 1 JHAF Cc1cc(CN(C)C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(C)c3[nH]2)n(C)n1 205652596 QJABWLIAYKNKEG-UHFFFAOYSA-N 469.553 3.725 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587378877 WRVYCBXGZKDBBN-WDZJFXIESA-N 495.528 3.912 0 1 JHAF COc1cc2c3c(c1)O[C@@H](c1c(I)cnn1[C@H]1CCCCO1)[C@@H](C2)C3=O 587427449 IKJMPHCKYXNJNK-IOHHAYIISA-N 466.275 3.684 0 1 JHAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1[C@H](c1ccccc1)[C@H](O)C(C)=O)[C@@H](C2)C3=O 587450718 FVIIBJJHARMEJQ-VBZWLAONSA-N 484.504 3.607 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587761044 NJYOQHDSFMDWPP-QENPMARHSA-N 471.367 3.748 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)CN(C(=O)OCc3ccccc3)C2)N1 587762301 SFHPRSNUMVBNCU-JLCFBVMHSA-N 461.331 3.929 0 1 JHAF CCOC(=O)[C@@]1(c2ccc3c(c2)OCCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587834321 KWRIXGKPMJHOQG-GTJPDFRWSA-N 450.304 3.700 0 1 JHAF Cc1nc(NC(=O)CCC(=O)O)sc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587852430 KZMZBHBBNXVMIE-UGZDLDLSSA-N 470.364 3.954 0 1 JHAF COc1ccccc1Cc1cc(C(=O)N2CC[C@@H](Cc3nccnc3-c3ncc[nH]3)C2)ccn1 618016978 ZHJGBIYRKUKMKR-SFHVURJKSA-N 454.534 3.566 0 1 JHAF O=C1[C@@H](Cc2ccc3c(c2)OCO3)[C@H](Cc2ccc3c(c2)OCO3)C(=O)N1Cc1ccccc1 653727895 HCLNCBQKCXFIMZ-SFTDATJTSA-N 457.482 3.731 0 1 JHAF CCc1cnc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5F)ncc43)CC2)nc1 653882134 JRWQQVIJNHRANF-UHFFFAOYSA-N 480.569 3.835 0 1 JHAF COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(C)C 653885923 ABYIXBHLPAQXPA-GMAHTHKFSA-N 491.588 3.862 0 1 JHAF CCOC(=O)C[C@@]1(c2ccc(Cl)cn2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962676994 ZDBQXPGWKAVVHN-RPWUZVMVSA-N 453.926 3.579 0 1 JHAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2cccc(CN3CCOCC3)c2)(C2CC2)N1 962722410 WXTOPZOPLHGHQB-ISKFKSNPSA-N 478.486 3.929 0 1 JHAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(C2=CC(=O)N(c3nn(C(C)=O)c4ccccc34)C2=O)N1 962954068 XFSQISNMZDWIJE-OQRWROFFSA-N 467.529 3.817 0 1 JHAF CCCC1=C[C@]2(CC(=O)O1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963069538 UOIPKUVRVKUSAA-DYLHXGEVSA-N 484.549 3.992 0 1 JHAF COC(=O)[C@]1(C(C)(C)C)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963805661 FDBLCVMQFFUHLH-MHZLTWQESA-N 478.545 3.867 0 1 JHAF C[C@H](c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3ccncc3)nc21 1772652858 XNJPZPJZLJYGEZ-CQSZACIVSA-N 451.469 3.980 0 1 JHAF Cc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)N[C@@H](CC3CCCCC3)C(N)=O)cc2)cn1 1857542263 SWVGPJMEEYAQFW-DEOSSOPVSA-N 487.604 3.665 0 1 JHAF COc1ccc(OC)c(N2CCN(C[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)c1 1857569935 MGFCICXZUMXPGD-IBGZPJMESA-N 461.562 3.900 0 1 JHAF CC(C)COc1ncc(-c2c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3nn2C)cc1Cl 1857619565 ARJLXICEGXWDEN-UHFFFAOYSA-N 462.959 3.546 0 1 JHAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 2356501509 CLFRRCNVHYTQAR-XFAFFCHDSA-N 462.521 3.971 0 1 JHAF COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H](OC(C)=O)[C@H](C)[C@@H](C)[C@@H]3O)OCO2 2356579151 RUJHQOHNFCOAFM-FONMHXCRSA-N 458.463 3.752 0 1 JHAF CC1=C(C)C(=O)O[C@H]([C@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@@H](O)CC(=O)[C@@]32C)C1 2356664774 HWAGUKMIVWYXPY-NWWJOXFUSA-N 470.606 3.784 0 1 JHAF COCCCC(=O)O[C@H](CCc1ccc(O)c(OC)c1)C[C@@H](CCC[C@@H](C)O)OC(C)=O 2356736730 LDNGGYVXNMZIEY-DUXKGJEZSA-N 454.560 3.545 0 1 JHAF O=C(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 8398353 RCQXLDQDNHSYCK-KUMAQKNCSA-N 474.601 3.742 0 3 JHAF O=C1[C@H](Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccc(Br)cc1 36382437 JUPULFGADPJEMU-FQEVSTJZSA-N 494.393 3.646 0 3 JHAF COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5c(cc43)nc(N)n5C)cc2)cc1 599989 HDVHULPVSPSYAG-UHFFFAOYSA-N 462.575 3.950 0 1 JHAF COc1ccc(-c2noc(-c3ccccc3)c2C(=O)NC[C@H](O)CO)cc1OCc1ccccc1 776467 ITFGIFODTHWLPW-NRFANRHFSA-N 474.513 3.679 0 1 JHAF COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC2(CC(=O)O)CCCC2)n(C)n1 12601954 IAOHZWSBHHTAOT-VWPQPMDRSA-N 494.636 3.815 0 1 JHAF biogenic CC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(F)(F)F)CC4)ncn3)cccc2s1 14974168 VGGWAAGNENKOKJ-UHFFFAOYSA-N 452.462 3.521 0 1 JHAF C[C@H](C(=O)NCc1c(F)cccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15954553 FHZRIROWYFCPID-OZAJXLCCSA-N 468.916 3.701 0 1 JHAF biogenic COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc3ccccc23)cc1 29234100 MDUTWDZUHDFPAV-SIBVEZHUSA-N 496.567 3.728 0 1 JHAF O=C(c1ccccc1)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)CC1 45299975 AOIQRIAWTIYQBH-UHFFFAOYSA-N 484.560 3.513 0 1 JHAF CN(C)C1CCN(Cc2cc3nc(-n4ccc5ccccc54)nc(N4CCOCC4)c3s2)CC1 95557529 ZNMFZCVNFSWQQP-UHFFFAOYSA-N 476.650 3.998 0 1 JHAF CN1CCC2=C[C@H](OC(=O)c3ccc(Br)cc3)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 96908971 WAWYSPHVWPFYJG-FNAHDJPLSA-N 498.329 3.670 0 1 JHAF O=C1[C@H]2[C@H]3CC[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100679266 FRZNUZUVDOGPJZ-AJIIZAQNSA-N 475.555 3.885 0 1 JHAF CC1(C)O[C@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)C2=CC(=O)O[C@@H](c4ccoc4)[C@]2(C)CC[C@@H]13 100778304 QUTATOGBENCRSS-KHFNKKPNSA-N 454.519 3.926 0 1 JHAF endogenous,in-man O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@@H]3CCc4cc(O)ccc4[C@H]3C2)CC1)c1ccccc1 100820706 WVLBEZFZHMDGBG-APTYZTEPSA-N 467.635 3.967 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@@](c4ccc(O)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 101165463 VRISETOTWZXGJT-LUKUFRGTSA-N 485.602 3.905 0 1 JHAF COc1cc2c(cc1OC)[S@](=O)(c1ccccc1)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 101809800 NRFHCHRTNZTCDD-UUWRZZSWSA-N 480.546 3.642 0 1 JHAF Cc1ccc(F)cc1N[C@@H](C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737343 XVLWXLUFVLGXKE-INIZCTEOSA-N 453.514 3.952 0 1 JHAF COc1cc(C[C@H]2CO[C@H](c3ccc(OC(C)=O)c(OC)c3)[C@H]2COC(C)=O)ccc1OC(C)=O 143152104 NOMOBMZKLQAXFS-ISJBWFOZSA-N 486.517 3.664 0 1 JHAF biogenic,in-vitro O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCC2(OCC3(CC3)CO2)C(=O)C1 169346007 QBDPCOPZXJHOBS-UHFFFAOYSA-N 483.874 3.822 0 1 JHAF COc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1F 169707384 XZXLGVTUWIFHBR-ZDUSSCGKSA-N 478.402 3.660 0 1 JHAF CCOC(=O)c1cc2cc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)ccc2o1 299828515 JTJCZFFHKOPEJG-UHFFFAOYSA-N 485.581 3.905 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 586945005 BBQLTGWQAUGPGC-CYBMUJFWSA-N 455.458 3.894 0 1 JHAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc3c(cc2[nH]1)OCCO3 586956874 YCILVYQEVKUUPN-UHFFFAOYSA-N 463.515 3.761 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CCCN(C(=O)CNC(=O)OC(C)(C)C)C2)N1 587762842 UVLPSAFSOBFXEG-CKNLXJGOSA-N 484.410 3.927 0 1 JHAF COC(=O)C1=CN(C(C)C)C(=O)[C@@H]2C(CN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)=CC[C@H]12 1857587469 BDRBKBGBTPABMD-FYYLOGMGSA-N 491.554 3.693 0 1 JHAF COC1(C)CCN(CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)CC1 1857602803 BYWLNWZZTQMCFW-UHFFFAOYSA-N 471.652 3.895 0 1 JHAF O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC[C@@H](O)C2)c1 1857606794 KCZKLMRPZQGNSI-OAHLLOKOSA-N 458.914 3.796 0 1 JHAF COC(=O)CN(C)C(=O)c1cn(C)c2ccc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc12 1857773780 UQTFXXTWXWSOCQ-FPLPWBNLSA-N 452.507 3.620 0 1 JHAF O=C(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)Nc1ccc(F)cc1 2356329824 MLGJNTWGTUAAQP-PUHATCMVSA-N 455.486 3.665 0 1 JHAF CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@]2(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@H]32)[C@H]1O 2356551940 XTAQJIXEGQHTGP-NRAGKIOXSA-N 494.669 3.897 0 1 JHAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN([C@H](C(=O)O)[C@@H](C)O)C3=O)C[C@H]1O 2356804947 VBMCJFBXQHGBRT-SCPSAXBQSA-N 487.593 3.709 0 1 JHAF COc1ccccc1NC(=O)C1=CC2=N[C@@H](c3ccc4c(c3)OCO4)C[C@H](C(F)(F)F)N2N1 104008441 RCZMQMZEKPLUMZ-AUUYWEPGSA-N 460.412 3.541 0 3 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H](c3ccccc3)ON2S(=O)(=O)c2ccc(C)cc2)cc1 205715482 CYADHHTVUJXUQG-XUZZJYLKSA-N 486.615 3.718 0 3 JHAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)c21 2496468 TYHSKTLRSXJEEF-UHFFFAOYSA-N 483.428 3.529 0 1 JHAF CC1CCN(S(=O)(=O)c2cn(CC(=O)N(C)c3ccc(Cl)cc3)c(=O)c3ccccc23)CC1 4148811 NZVBSOAJPXRDNL-UHFFFAOYSA-N 488.009 3.739 0 1 JHAF CC(=O)C[C@H]1c2c(ccc3c2OCO3)[C@@]2(C)[C@H](c3cc4c(cc3C[C@H]2OC(C)=O)OCO4)N1C 13380152 QNWHWSOSMRYOOT-NZZVAQPWSA-N 465.502 3.596 0 1 JHAF CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(-c2ccccn2)s1)C1CCCC1 26574153 RCMHRGWARAZPMG-QFIPXVFZSA-N 498.674 3.559 0 1 JHAF O=C(Nc1nc2ccccc2[nH]1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 34873007 SLQTUMVIMBTKIA-UHFFFAOYSA-N 495.465 3.586 0 1 JHAF O=S(=O)(Cc1ccccc1)N1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72186112 LLIIFWXOFHHLHC-QFIPXVFZSA-N 460.962 3.506 0 1 JHAF COc1cccc(CNC(=O)[C@@H](C)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC 82082912 PACIQLSSNWWVGT-CYBMUJFWSA-N 459.955 3.915 0 1 JHAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCCCN2CCCC2=O)c(OC)c1 82235146 VCRCFONDQPPKBR-UHFFFAOYSA-N 467.497 3.907 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F 95730399 LKWROLXNVKNHNW-RRQZXNHTSA-N 491.563 3.880 0 1 JHAF O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1 101448284 VIVZXPJCCFWJDH-SAZUREKKSA-N 478.544 3.977 0 1 JHAF COCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 103248812 XNIYLIPFJPHQSS-UHFFFAOYSA-N 457.392 3.841 0 1 JHAF CC(C)c1csc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)n1 114182374 SOZWVNLDDAJPSD-GJZGRUSLSA-N 471.631 3.581 0 1 JHAF C[C@]1(C(F)F)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccccc2O1 169704454 YYAAALZWNXLXEC-OXQOHEQNSA-N 457.474 3.544 0 1 JHAF Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(-n4ccnc4)cc3)CC2)c1-c1ccc(F)cc1 219318598 ITXFJWAJRISIAO-RUZDIDTESA-N 498.610 3.620 0 1 JHAF O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CCNC[C@H]2c2ccc(F)cc2)cc1F 220621860 XSBUZAIFXFCWIN-ZFWWWQNUSA-N 484.525 3.528 0 1 JHAF O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCN(C5CCC5)CC4)cn3)nc12 221276615 BAUPLMMFMLNKKB-UHFFFAOYSA-N 486.624 3.647 0 1 JHAF CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4cccs4)N[C@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 250641566 YYVHBGOPRVFBMQ-YGWSKSRPSA-N 476.554 3.663 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc([C@H](Cc3ccc(Br)cc3)NC(C)=O)[nH]c2c1 586983822 CSPCTBPJVSQDMH-FQEVSTJZSA-N 493.427 3.824 0 1 JHAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(S(=O)(=O)O)cc3[nH]1)N2 587031303 QJKAYZQCXATPGO-UQDQQJHMSA-N 450.567 3.937 0 1 JHAF O=C(O)c1cc(Br)cc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587186021 DWHRBDMXADZUIE-UHFFFAOYSA-N 483.063 3.943 0 1 JHAF O=C(O)CCCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587342183 ZMWOYIZEUHDHEQ-OZXSUGGESA-N 461.445 3.997 0 1 JHAF C[C@]1(c2cccc(S(=O)(=O)N3CCOCC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587371154 ZYWYGYOBGBDXSY-AZGAKELHSA-N 497.544 3.827 0 1 JHAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(CC(=O)Nc4cccc(C)c4)c4ccccc41)[C@@H](C2)C3=O 587435187 DKYDXZWUEGLVCN-CCLHPLFOSA-N 454.482 3.632 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569961 TVQRSPJWRPOGQH-OFVILXPXSA-N 466.417 3.529 0 1 JHAF O=C(O)CC[C@]1(c2ccc3c(c2)CCC(=O)N3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597725 VQRHLCKXEJTRHF-ZEQKJWHPSA-N 459.454 3.999 0 1 JHAF O=C1c2cccc(O)c2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c(O)cc(CO)cc21 587605950 CCNPWXVIPPAXMU-RBJSKKJNSA-N 482.444 3.746 0 1 JHAF CC(C)(C)NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nc1 587658916 WCXQHCQKMUOPEX-UHFFFAOYSA-N 470.501 3.803 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1COC[C@H]2CN(C(=O)OC(C)(C)C)C1 587769517 BIQIDZHCMQDSFS-NWANDNLSSA-N 455.368 3.831 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587833482 GLRPGAREYDAZQL-YTEVENLXSA-N 478.314 3.535 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)NCCCN(C)C)cc2)N1 587842608 UXWFHWFLZCIWAH-OYHNWAKOSA-N 498.462 3.616 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(I)n1 587867942 RTQDBCIIRKDBHD-UHFFFAOYSA-N 474.180 3.661 0 1 JHAF CS(=O)(=O)C[C@]1(c2ccccc2F)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962632378 FNPYTLKYWUQWKK-BKMJKUGQSA-N 450.579 3.861 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1cc(Cl)ccc1OCC(=O)NC[C@H]1CCCO1)N(C)[C@@H](C)C2 962634194 QBURYJWOFJTFEP-KGVVXCLESA-N 489.012 3.997 0 1 JHAF O=C(O)CCC(=O)CC[C@]1(c2cccs2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962694829 BMFQCTPFTWRFRG-JXFKEZNVSA-N 473.444 3.963 0 1 JHAF CCOC(=O)C(C(=O)OCC)[C@]1(C2(c3ccccc3)CCCC2)NCCc2c(C(=O)O)cccc21 963122405 MQZNELCQLLKISR-MUUNZHRXSA-N 479.573 3.980 0 1 JHAF CCOc1ccc([C@@]2(c3ccccc3OC(C)=O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963492010 OYSWPSIDMMSONV-HOFKKMOUSA-N 461.514 3.915 0 1 JHAF NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)c4ccc(F)c(F)c4)cc3)c(=O)oc2c1 1772582206 VCQQWTZRBSUMJR-UHFFFAOYSA-N 472.425 3.573 0 1 JHAF COc1cc(C[C@H](C(C)=O)C(=O)NCCCN=c2c3c([nH]c4ccccc24)CCCC3)ccc1O 1772630854 XELOYBKZBALWEO-JOCHJYFZSA-N 475.589 3.616 0 1 JHAF CN(C)C/C=C/C(=O)N1CCCc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2C1 1772651446 OSMWOWJTRFYNSD-YRNVUSSQSA-N 498.587 3.613 0 1 JHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C[C@@H]5CCC[C@H]5C4)C3)cc2c1 1857577457 YOJOBVMGQQAKEK-FIXSFTCYSA-N 486.616 3.762 0 1 JHAF CC(C)COc1ncc(-c2nn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)cc1Cl 1857616576 GGGNZWFRACLHHE-UHFFFAOYSA-N 462.959 3.546 0 1 JHAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3nc4ccccc4[nH]3)cc2)C1 1857747863 GQFOKGFPRLQWMC-QGZVFWFLSA-N 453.546 3.610 0 1 JHAF CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@](O)([C@@H]1CSC(=O)N1CO)C2 2356747971 KPHFCEHLXFRNMH-MNOXEHBPSA-N 451.585 3.522 0 1 JHAF Cc1cccc(C)c1N1C(=O)c2ccccc2NC(=O)[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 199248174 KTCLKIJNQHIWFD-HSZRJFAPSA-N 457.486 3.681 0 3 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2F)[C@H]1c1ccc(Br)cc1 199359801 ILOOOYGTYGWNAS-SFHVURJKSA-N 454.317 3.823 0 3 JHAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C[C@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]1(C)C2=O 299872563 CNSUXOYAIZBGRY-UIRAKSDUSA-N 472.578 3.948 0 3 JHAF in-vitro COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1N 791076 MATWMACCSWPZFJ-NOZRDPDXSA-N 479.621 3.703 0 1 JHAF Cc1c(C)c(S(=O)(=O)N(CCCCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2 1655146 YNPLYTOVSPVXDX-UHFFFAOYSA-N 455.665 3.506 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4296765 XYCOTYKVVYAMRV-FKCCAMBISA-N 468.550 3.614 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 4333194 RTLUMFKWKHCHRE-FPEZIWNNSA-N 479.621 3.790 0 1 JHAF Cc1nnc2n1[C@@H]1SC(CCC(=O)N3CCOCC3)=C[C@H]1C(c1ccccc1Cl)=NC2 11616434 CGVNVYILLVDSGT-HTAPYJJXSA-N 457.987 3.627 0 1 JHAF in-man NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)c1nc(C(=O)Nc2ccc3ccccc3c2)co1 13587019 GRNLMJYEOBQTRF-DNQXCXABSA-N 485.588 3.936 0 1 JHAF COc1ccc(F)cc1-c1cc([C@H](CC(=O)O)C(=O)O)cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O 14957016 ODBZBTDUGBBIBM-AWEZNQCLSA-N 492.463 3.677 0 1 JHAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1 27442597 AJHNROHOVIQWOE-UHFFFAOYSA-N 498.568 3.878 0 1 JHAF O=C(NC1=C[C@@H]2NN=C[C@@H]2C=C1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 28520635 QIHJHQBGHSSVAP-SHGLSTRNSA-N 465.617 3.966 0 1 JHAF COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC[C@H]1CCCO1 28822220 HSMZHFBSOHUDRO-CQSZACIVSA-N 457.893 3.992 0 1 JHAF COC(=O)CNC(=O)CCC/C=C\NC(=O)c1ccc(Cc2ccc(Br)cc2)cc1 36435571 SFWPUXXNFVVCPB-CPSFFCFKSA-N 473.367 3.743 0 1 JHAF CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C2 43195715 AUFLFYNRNWZZKB-DMOSHBFOSA-N 478.678 3.538 0 1 JHAF in-vitro Cn1nccc1CCOc1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 43206619 ZMYKWWZQOCYJDE-UHFFFAOYSA-N 471.487 3.882 0 1 JHAF CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Br)cc(Br)c21 45288115 RXZNCHCSXGCWNX-UHFFFAOYSA-N 493.092 3.863 0 1 JHAF CC(=O)N[C@H]1CC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1 58523585 ZNLUTNOVRZNDGL-VWVPQACVSA-N 455.910 3.985 0 1 JHAF CCN(C)c1ncc(C(=O)NCCc2cccc(F)c2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144542 IIHXPYHANBHZFQ-UHFFFAOYSA-N 468.529 3.737 0 1 JHAF O=C(NCCO)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82192540 DPUOFHCOFZWRCY-JWQCQUIFSA-N 450.579 3.643 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CN(Cc2cccc(F)c2)C1 95665918 MZCLJEIISLMCCO-QHCPKHFHSA-N 463.553 3.745 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1cccnc1 95726130 UPRXTKFDLRBFGC-XHNVNVPESA-N 478.568 3.635 0 1 JHAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95873583 VIHWZCDTBDDMNQ-GNKBHMEESA-N 481.593 3.501 0 1 JHAF C1=C2CCN3Cc4cc5c(cc4[C@H]([C@H](OCc4cccnc4)[C@H]1OCc1cccnc1)[C@@H]23)OCO5 103269009 ZSBHMVVAWMHLPK-YVHASNINSA-N 469.541 3.988 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104249308 BSOLNZDTGDPAQI-UKILVPOCSA-N 485.028 3.584 0 1 JHAF C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CCNCC2)c1-c1ccccc1 143154327 QPRMAEKTXODJGJ-INIZCTEOSA-N 496.550 3.503 0 1 JHAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC 169315640 CZFXKMHZLIYHEV-MAODMQOUSA-N 472.545 3.897 0 1 JHAF COc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1F 205656726 NWANSPFTSLYNOM-HSMVNMDESA-N 481.500 3.600 0 1 JHAF COc1cnc2ncc(=O)n(CCN3CCC(c4nc5cc(Cl)c(C)cc5[nH]4)CC3)c2c1 299833563 QEODGMHUDFTKEX-UHFFFAOYSA-N 452.946 3.518 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)c(Cl)nc3[nH]2)C(C)C)cc1 586932670 IPZRUAZXYUCCMO-INIZCTEOSA-N 470.382 3.576 0 1 JHAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc3c(c2[nH]1)CCCC3 586937027 PXKPIFNYOJITCH-LJQANCHMSA-N 482.027 3.549 0 1 JHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3nc(Br)c[nH]c-3n2)C[C@@H]2CCCC[C@@H]21 586958145 GMZXOISZBICJMB-QEJZJMRPSA-N 462.373 3.762 0 1 JHAF Cc1cnc(Cl)c2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc12 587136293 DAUONPOAWPSDDK-UHFFFAOYSA-N 489.754 3.509 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](C)NC(=O)CCC(=O)O)N1 587755145 MZNSWXUPCHPCFD-SOHPYSCWSA-N 463.347 3.736 0 1 JHAF CCOc1ccc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587802605 SNEDDYKHIAJXRI-WHEQGISXSA-N 464.331 3.897 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)Nc2ccccn2)cn1 587869792 OUWNGOOTZQZEPW-UHFFFAOYSA-N 476.440 3.553 0 1 JHAF CC(C)(C)OC(=O)c1ccc(CSc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 1857551616 FNIFKQCTMWPPDB-IBGZPJMESA-N 466.559 3.695 0 1 JHAF O=C(NCc1ncccc1F)c1csc([C@@H]2CCN(CCc3nc4ccccc4[nH]3)C2)n1 1857605837 BODYYJQTMUMJNT-OAHLLOKOSA-N 450.543 3.516 0 1 JHAF CCCn1cc(-c2ccccc2)n(-c2ccc3c(c2)c(N2CCOCC2)cc(=O)n3CC)c1=O 1857620081 HSYBUWDLHIUHLE-UHFFFAOYSA-N 458.562 3.887 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](CC=C6C=CCC(=O)[C@@]65C)[C@]3(O)CC[C@H]42)C1 2356484197 LNINXSFPCHLADE-MRMKDUHTSA-N 466.574 3.973 0 1 JHAF CC(=O)O[C@@H]1[C@H](C)C=C(C)[C@H](O)[C@H](C)C=CC(=O)N(C)[C@H](Cc2ccccc2)C(=O)O[C@@H](C)[C@H]1C 2356600813 AONWYFVWMXMNLE-AESTZCPOSA-N 485.621 3.705 0 1 JHAF CCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N2CCOCC2)=C1C 61921971 IVRPYCWNXYBPRX-QHCPKHFHSA-N 477.605 3.628 0 3 JHAF N=C(N)N1CCC(COc2cc(Cl)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1 1893789 XGGCAWQOJGOAFT-UHFFFAOYSA-N 458.367 3.745 0 1 JHAF NS(=O)(=O)c1ccc(CCNc2nc3c(-c4cccc(Cl)c4)nnn3c3ccccc23)cc1 2693085 JWZKXSYTUIHCAJ-UHFFFAOYSA-N 478.965 3.900 0 1 JHAF COc1cc(C(=O)c2cccc(NC(=O)[C@@H]3CS[C@H](c4cccnc4)N3)c2)cc(OC)c1OC 13737572 IXHPJPFGFGYBPD-UQBPGWFLSA-N 479.558 3.681 0 1 JHAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3cccc(C#N)c3)c2=O)cc1 25232942 AIGIPHITNHSBTO-QUCCMNQESA-N 483.528 3.632 0 1 JHAF biogenic Cc1cc(C)cc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1 26495038 NNDUTDPDZHXRRE-QDSKXPNFSA-N 467.610 3.837 0 1 JHAF COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O)ccc1OCCOc1cccc2ccc(C)nc12 28706684 CICOLAHSKDDBJB-HSZRJFAPSA-N 463.490 3.722 0 1 JHAF Cc1ccccc1C(=O)Nc1nc2cc(C(=O)N(C)C3CCCCC3)ccc2n1CCC(N)=O 28822749 FNXVJFNFVIRKEU-UHFFFAOYSA-N 461.566 3.877 0 1 JHAF CCN(CC)C(=O)[C@H]1CCCN(CC2CCC(CN3CCC[C@@H](C(=O)N(CC)CC)C3)CC2)C1 29485950 ZMYFSPSNKUJOBD-TXFWVUOCSA-N 476.750 3.954 0 1 JHAF CC(C)CCOC(=O)[C@]1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1 29563255 HZEIFUHFVDGIJZ-UHUZZHMISA-N 491.968 3.736 0 1 JHAF C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 44681403 KHDBCHBCXBDHKB-QPKAUWPPSA-N 491.698 3.968 0 1 JHAF biogenic CNC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1Cl 45189716 FAMGOUKIMXXDCZ-UHFFFAOYSA-N 481.912 3.800 0 1 JHAF O=C1C[C@@]2(CCc3ccccc3C2)C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 64245733 NLYUKIRGEDXGGB-VWLOTQADSA-N 471.523 3.762 0 1 JHAF Cn1cccc1CC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64550108 FOYXDHFHQOJUSI-UHFFFAOYSA-N 482.581 3.505 0 1 JHAF CC(C)NC[C@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)SC3)CC1)c1ccc(Cl)cc1 66259043 QJCNXDZONNGTKP-APWZRJJASA-N 460.047 3.868 0 1 JHAF CCCCOC(=O)COC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3cc(OC)cc(OC)c3)n2)C1 82081552 USRZWAIDNRFROK-MRXNPFEDSA-N 490.578 3.566 0 1 JHAF CC[C@@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207566 AWAUFWCHHMHGGP-OAHLLOKOSA-N 461.349 3.887 0 1 JHAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 82209194 ATXDVVWONZYVMN-CVJWPJSTSA-N 494.632 3.943 0 1 JHAF CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Br)cc3C2)C1 95594142 MNQOOKMQPFXMOG-UVFBAWLLSA-N 477.443 3.676 0 1 JHAF COCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95663071 VSKJWLDJBOPKCU-QHCPKHFHSA-N 499.558 3.511 0 1 JHAF COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@H](C)CO3)c1 95691112 XDWPDFGHDYXRAH-GGUMNFRJSA-N 484.597 3.775 0 1 JHAF Cn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21 96285831 QAEKSWBVYBVLNO-UHFFFAOYSA-N 470.430 3.902 0 1 JHAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 101020869 XBDKVLZSBHKVEF-UHFFFAOYSA-N 472.467 3.962 0 1 JHAF Cc1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=S)NCc4ccccc4)cc3)C(=O)CC2)cc1 103176181 WKCONMOSPFQITC-UHFFFAOYSA-N 492.626 3.879 0 1 JHAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc12 148334528 LOXKZRPOZBFRHM-HVETUWLQSA-N 467.928 3.942 0 1 JHAF NC(=O)c1nn(-c2cccc(O)c2)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2 165818951 XTDQWNKWDZEKLZ-UHFFFAOYSA-N 459.893 3.743 0 1 JHAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1 586940146 KZCXPGNNDQCENS-SFHVURJKSA-N 484.475 3.671 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(Cc5csc6nccn56)[nH]c4c3)cc2)CC1 587040018 JKNISGPNDXUCGL-UHFFFAOYSA-N 485.617 3.863 0 1 JHAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1 587147941 VLSPAINOSVGFSO-UHFFFAOYSA-N 469.494 3.993 0 1 JHAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2c(Br)cnc(Br)c2[nH]1 587203373 ORPFLULMIDCWET-LLVKDONJSA-N 498.131 3.925 0 1 JHAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583533 SRZVICQVRSFQKM-YATMFFRRSA-N 452.507 3.789 0 1 JHAF CCN(Cc1ccccc1)C(=O)C1CCC(C/N=c2/c(N3CCC(C)CC3)c(O)c2=O)CC1 618016743 KJHSANAOYWMBKO-NFFVHWSESA-N 451.611 3.620 0 1 JHAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962705239 VGXMRSYXKUXJDM-XWFZLUIHSA-N 451.416 3.813 0 1 JHAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2ccc([C@H]3CCCCO3)o2)N1 963733074 WMYJTVVPJYXGRY-WOLJRWFJSA-N 490.556 3.643 0 1 JHAF Nc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2nc(C(F)F)ccc12 1857604069 RWOYNAVVEALDEO-UHFFFAOYSA-N 465.957 3.852 0 1 JHAF CCCC[C@@H](O)[C@@H](CC=CCCCCCCCC(=O)OC)OCCOCCOCCOCCO 2356572678 JFYCBRUPNWHIDK-JWQCQUIFSA-N 490.678 3.815 0 1 JHAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CCC[C@]([C@H](C)OC(=O)C=C(C)C)(C1)[C@@H]23 2356593754 VYYBPXAJIJHIAS-NZTPSJBJSA-N 452.551 3.639 0 1 JHAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(=O)C=C(C)C)(C1)[C@@H]23 2356593756 VYYBPXAJIJHIAS-YOLCDMLRSA-N 452.551 3.639 0 1 JHAF COc1cccc(OC)c1CCC(=O)O[C@H]1[C@H]2CCCN3CCC[C@@H]4[C@H](C[C@H](C)C[C@@]243)[C@H]1O 2356619671 PCJKAEVVAJPRDT-DXLVOZAZSA-N 457.611 3.830 0 1 JHAF O=C(N[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12)c1cccs1 2356826838 HKRZWGNQMUKMJO-UNMCSNQZSA-N 459.527 3.589 0 1 JHAF COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc3c(c1)OCCO3)[C@H]1c3ccccc3CCN1C2=O 4100572 RFZAGGHVOYUNHE-IZZNHLLZSA-N 486.524 3.951 0 3 JHAF Cc1ccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)cc1C 11913540 BFDRCBJTQBCSMH-WNCULLNHSA-N 462.594 3.537 0 1 JHAF C[C@@H]1CCCC[C@@H]1N(Cc1ccccc1F)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 12469738 WWIUOXQKYOVTSP-VGSWGCGISA-N 468.616 3.846 0 1 JHAF O=C(O)C[C@H](NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1 13472620 OTRLSMNUUKTGCC-QHCPKHFHSA-N 474.561 3.779 0 1 JHAF COc1cc([C@H]2Oc3c(OC)cc(/C=C\C(=O)NCCc4ccc(O)cc4)cc3[C@@H]2CO)ccc1O 15153028 ICUAPJINGJGHPQ-RZUCOQSSSA-N 491.540 3.697 0 1 JHAF CC(=O)Oc1cc2c(cc1C)O[C@@](C)(COc1ccc(C[C@H]3SC(N)=NC3=O)cc1)CC2 27427662 KSJXUAQYPZFHNB-ZJSXRUAMSA-N 454.548 3.582 0 1 JHAF CN1CCC(OC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 28008967 YKLGCNHFUOYZQD-XMMPIXPASA-N 455.002 3.771 0 1 JHAF CS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3ccccc3)c3cccc(N)c3)CC2)cc1 28387957 UDSZYSJMYREKTD-MUUNZHRXSA-N 493.673 3.506 0 1 JHAF CC(=O)O[C@]12CCC(C(=O)OC(C)C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966532 UYYDTDGBJFEUKA-XHFMZKHVSA-N 460.523 3.649 0 1 JHAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@H](c2cccc(Br)c2)O1 28974476 VCWZBUTXYVFCHJ-SUMNFNSASA-N 468.248 3.516 0 1 JHAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4cccnc4)nc32)c1 34874664 PWTFTDKHCOVKRN-UHFFFAOYSA-N 474.471 3.924 0 1 JHAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[S@]1=O 35821826 UDCUABBHLILTLQ-RLSJLOHHSA-N 498.689 3.712 0 1 JHAF COc1cccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)c1 36381374 ZBDFEKPJTUEGCA-UHFFFAOYSA-N 466.588 3.878 0 1 JHAF O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)n1nc(O)c2cc(Br)ccc21 40423937 ZZTBKFFNMGGMNA-UHFFFAOYSA-N 498.358 3.944 0 1 JHAF COc1ccc(N(C(=O)c2occc2Cl)[C@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 40892834 VDSCLGPCJYTMEO-SZNDQCEHSA-N 490.915 3.974 0 1 JHAF CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCCN(C)CC1 40934597 CEGMRCDIICJVRP-UHFFFAOYSA-N 455.509 3.896 0 1 JHAF COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C 59185655 FNCXOQVFRIJGCX-UHFFFAOYSA-N 473.595 3.596 0 1 JHAF c1ccc(Cn2nnnc2[C@H](c2ccc(Cn3cccn3)cc2)N2CCCN(C3CCC3)CC2)cc1 62225148 XZALYZZHWXOXQO-MHZLTWQESA-N 482.636 3.616 0 1 JHAF Cc1cc(NC[C@H](C)NS(=O)(=O)C(C)C)c2cnn(-c3cccc(C(=O)NC(C)C)c3)c2c1 66101400 LYOSAMSHOLOGTO-SFHVURJKSA-N 471.627 3.600 0 1 JHAF CC[C@@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207572 BCAJFEZODNXYAM-OAHLLOKOSA-N 461.349 3.887 0 1 JHAF COc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1 84670983 UEAUYQCUAUXUNU-UHFFFAOYSA-N 483.572 3.707 0 1 JHAF CNCOc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 85567632 VRRCMSFFKZUYDL-IDISGSTGSA-N 493.556 3.949 0 1 JHAF biogenic,in-vitro CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688440 GLKVRACLSULUNI-MFEFFIJZSA-N 457.546 3.514 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)Cc1cccnc1 95725898 VRUDZELBOSSMDP-SSLJGLQOSA-N 486.616 3.999 0 1 JHAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H]1C 95794682 LACBMNRHJVAXIP-TWOQFEAHSA-N 473.536 3.794 0 1 JHAF O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cccnc3)CC2)C1 101448300 YXXGTVBNVRVOKC-RHDGDCLCSA-N 472.515 3.915 0 1 JHAF CCC(CC)Nc1cc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(C)=O)cn2)ccc1C(N)=O 103024459 MKJFRJFRSLBODT-FGZHOGPDSA-N 477.609 3.913 0 1 JHAF CCC(CC)Oc1ccc2nn(CC(=O)c3cc(OCCOC)cc(C(C)(C)C)c3)c(=N)n2n1 115496160 HRBATQQGLXZMFD-UHFFFAOYSA-N 469.586 3.783 0 1 JHAF C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1ccc(F)cc1 116734722 BUVOXPIAMOMOLT-MRXNPFEDSA-N 453.514 3.668 0 1 JHAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3cccnc3OCCO)cc2)o1 169696345 BMKKRIGAYCXIHA-YADHBBJMSA-N 462.502 3.519 0 1 JHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CCN(CCO)CC3)no2)cc1C#N 198841276 IAUJZTQDPPCOEK-XMMPIXPASA-N 473.577 3.660 0 1 JHAF COC(=O)N(C(=O)OC)C1(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)CC1 206113734 KBQARZYCSSUVFQ-UHFFFAOYSA-N 490.476 3.769 0 1 JHAF CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(Cc3cccc4ccccc34)nc21 207704803 GFGFMMBIXWNOIE-UHFFFAOYSA-N 460.578 3.595 0 1 JHAF COc1cc(/C=C\C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(OC)c(O)c2)ccc1O 209146205 XDTJJIJEOFWRLC-HCAATICFSA-N 496.468 3.533 0 1 JHAF C[C@]1(O)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1 224424216 WYEBITZXMREEND-NRFANRHFSA-N 459.428 3.651 0 1 JHAF Cc1nc(C(=O)N2CCCC[C@H]2CN2C(=O)c3cccc(O)c3C[C@@H]2O)c(-c2ccc(F)cc2)s1 299853338 IPGNSJNVSLZJCQ-AVRDEDQJSA-N 495.576 3.975 0 1 JHAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 586930206 HURWLKLGVOXDAV-UHFFFAOYSA-N 490.754 3.913 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](N)c5ccsc5)[nH]c4c3)cc2)CC1 587026184 KGFIHMPXTGVEIP-XMMPIXPASA-N 474.634 3.715 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cccc(NC(N)=O)c5)[nH]c4c3)cc2)CC1 587241317 BDKQINYXWHSJMK-UHFFFAOYSA-N 483.576 3.720 0 1 JHAF COc1cc2c3c(c1)O[C@@H](c1c4ccnc-4[nH]c(I)c1F)[C@@H](C2)C3=O 587427617 KFWLOWLGHYASSO-MGPLVRAMSA-N 450.207 3.756 0 1 JHAF CC(C)(C)OC(=O)N1[C@H]2COC[C@H]1CC1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587266 MAGKICYNHGKHLC-QINHECLXSA-N 453.491 3.891 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587758670 CVIVHMRQWRPQGB-QOKQMOMRSA-N 471.367 3.748 0 1 JHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C1CCN(S(=O)(=O)CC)CC1 587859838 MRIMUGOSWQBBJR-UHFFFAOYSA-N 460.383 3.958 0 1 JHAF COc1ccc(OCn2ccc(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)cc1 587868415 KTCKDWYVHWOVQJ-UHFFFAOYSA-N 473.411 3.903 0 1 JHAF COc1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3-c3cnc(N(C)C)nc3)C2)cc1 1772573507 OXOFXPBGERFMSF-SFHVURJKSA-N 452.580 3.787 0 1 JHAF N=C1NC(=N)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C2(CCSCC2)N1 1772590242 ADTUYNZFONFLJA-UHFFFAOYSA-N 452.795 3.935 0 1 JHAF CN1CC[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O 1772636131 QPFNXFHQWKPHCC-IQMFZBJNSA-N 496.970 3.923 0 1 JHAF CN1CCN(Cc2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccc(F)cc23)CC1 1772656435 AZTGMNJNRFRRPC-UHFFFAOYSA-N 466.376 3.527 0 1 JHAF C[C@H]([C@@H]1CS[C@H]([C@H]2CSC(c3ccccc3O)=N2)N1)C(C)(C)C1=N[C@@](C)(C(=O)O)CS1 2356308372 PHMUZYMDFNDBMZ-FUVHOETDSA-N 479.693 3.936 0 1 JHAF CC(C)C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@]21CC(c2cccnc2)=NO1 13660520 QJCRPTOOONWTCB-XMMPIXPASA-N 453.926 3.891 0 3 JHAF CCN1CCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(SC)cc2)CC1 20117343 WTXRINIWIIDTEO-BJKOFHAPSA-N 483.634 3.500 0 3 JHAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)[C@@H]1c1ccc(F)c(Cl)c1 61958820 JLDBXNGXSWBCSB-LJQANCHMSA-N 456.898 3.799 0 3 JHAF CC(C)(C)c1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)Cc5cccs5)C4)nc2-3)cc1 103970677 WTPZYNMFISHILQ-GOSISDBHSA-N 490.633 3.822 0 3 JHAF COc1ccc(-c2ccco2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 3648919 SEYFLTKCDPXVFU-UHFFFAOYSA-N 457.486 3.604 0 1 JHAF COC(=O)C[C@]1(C(=O)Nc2ccc(-c3ccccc3)cc2)CC(c2cccc(C(=N)N)c2)=NO1 3952616 JWZYFMFPLDIMGY-SANMLTNESA-N 456.502 3.703 0 1 JHAF COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)/C=C/c2ccc(OC)c(OC)c2)C3)nc1 11977511 IUVYWNOBBJZOQK-GPVYEGESSA-N 474.513 3.686 0 1 JHAF CC(=O)Nc1ccc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 13802476 NFOHZLIXUIWTDY-UHFFFAOYSA-N 471.609 3.894 0 1 JHAF O=C(O)C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1cccnc1 13833952 YLIOTEUATHEBPA-IAGOWNOFSA-N 467.419 3.747 0 1 JHAF N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1 28388966 IUMSWQHBDRYGAH-DEOSSOPVSA-N 483.081 3.952 0 1 JHAF CCCC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)nc(CCC)c2C(=O)OCC)C[C@H]1C 35176161 XLUPAIFJGLLPMQ-GOSISDBHSA-N 466.582 3.746 0 1 JHAF COc1cccc(CNC(=O)[C@@H]2CCCN(C(=O)c3coc(-c4ccc(C)cc4)n3)C2)c1OC 82069333 QRARBJYKEGRLQM-HXUWFJFHSA-N 463.534 3.836 0 1 JHAF CCCCN(CCCC)CCNC(=O)[C@@H](C)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82083354 IMYQZJWHFUHTST-GOSISDBHSA-N 490.670 3.964 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cccnc2SC)C1 82199506 OKRKIBRYWFMVGH-CTNGQTDRSA-N 487.622 3.537 0 1 JHAF CSc1ccccc1Nc1nc(N2CC[C@@]3(CCNC3)C2)nc2c(NCC3CC3)ncnc12 84756951 QZJMWNBZGMICLJ-XMMPIXPASA-N 462.627 3.897 0 1 JHAF CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO 95899137 IVUAVXPBXQRVFC-STSQHVNTSA-N 487.037 3.634 0 1 JHAF CCOc1cc(C(=O)Nc2cccc([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccn1 114348972 OZKLXNJWZUXQAC-HNNXBMFYSA-N 456.506 3.948 0 1 JHAF Cc1nn(C2CCOCC2)c2sc(C(=O)Nc3ccc(N4CCN(C)CC4)c(F)c3)cc12 114712538 LOPKCQHAULZWLI-UHFFFAOYSA-N 457.575 3.901 0 1 JHAF CS(=O)(=O)N1CC2(CCN(C(=O)c3ccc(-c4cccs4)nc3)CC2)c2ccccc21 148582526 MJHLMDCNIDQNQI-UHFFFAOYSA-N 453.589 3.764 0 1 JHAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(C(F)(F)F)o2)c1 169311670 YITOCBDUPRBZKJ-UHFFFAOYSA-N 460.821 3.819 0 1 JHAF COC1CCC2(CC1)Cc1ccc(OCC(F)(F)F)cc1[C@@]21N=C(N)N(CC(F)(F)F)C1=O 169700455 ICHCYPDHIPYINQ-RMQAYUOVSA-N 479.421 3.674 0 1 JHAF COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3C)cc1OCCN(C)C)CO2 201667758 JEZPZXAMLGEGDI-IBGZPJMESA-N 450.539 3.524 0 1 JHAF CO[C@@H]1COCC[C@H]1NC1CCN(C(=O)c2ncnc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1 208193323 NYGXBUQUFALXSG-WOJBJXKFSA-N 494.423 3.834 0 1 JHAF CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)C[C@@H]1C 221304198 OPZYOZIXBOTMIQ-IBGZPJMESA-N 488.640 3.892 0 1 JHAF CN(C)CCOc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586949976 KGLANGNUHYAHMO-UHFFFAOYSA-N 494.573 3.742 0 1 JHAF CC(C)(C)OC(=O)NC1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CCC(O)CC1 587237179 MAYFARJLLHFTLN-UHFFFAOYSA-N 463.478 3.511 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587726071 UEBJSUCNKKSZSQ-MQJDWESPSA-N 468.294 3.646 0 1 JHAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587766649 GZGIRYPFKPNZOD-IJHUGTEESA-N 489.385 3.930 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587806325 HWLZLAPYVILKBU-LAJNKCICSA-N 450.304 3.507 0 1 JHAF CC(=O)c1ccc2c(c1)[C@@](c1ccccn1)(C1CCNCC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627392 GADZMLFSDQHKDI-WXVAWEFUSA-N 479.577 3.774 0 1 JHAF COc1ccc(OC2CCN(c3nc4c(nc3NC3CCC3)CCN(C(=O)N(C)C)C4)CC2)c(F)c1 1772588396 MBEGIEVLFABLED-UHFFFAOYSA-N 498.603 3.676 0 1 JHAF CS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772588947 UDWNGAZVVZLPKX-MRXNPFEDSA-N 465.453 3.700 0 1 JHAF CS(=O)(=O)[C@H]1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)NCc4ccccc4)c(F)c3)n2)CC1 1772625675 GALPQXQDIHMYCJ-UAPYVXQJSA-N 482.581 3.866 0 1 JHAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(C)c3)c3c(N)ncnc32)C1 1772643064 ZEGZXRQIYJSVFF-HXUWFJFHSA-N 469.549 3.707 0 1 JHAF CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)/C=C/c4ccc(OC)cc4)CC3)c(=O)oc2c1 1857556323 GESFSLQIFXFONI-MDWZMJQESA-N 489.572 3.646 0 1 JHAF Cn1nnc(-c2ccc3nc4[nH]c(Cc5ccccc5)nc(N[C@H]5CC[C@H](O)CC5)c-4c3c2)n1 1857564917 VCKBIEPOOJRNKS-IYARVYRRSA-N 454.538 3.559 0 1 JHAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC(F)(F)F)c2)o1 1857576019 AHGLJHZENXRHON-QGZVFWFLSA-N 499.486 3.735 0 1 JHAF O=C(CCNCCc1cccnc1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857610383 YIAHFXYJZAQRDX-UHFFFAOYSA-N 464.620 3.621 0 1 JHAF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=NC2CC3(C2)CC(F)(F)C3)[nH]1)C1CC1 1857656782 RMLKOVRFURMNDJ-LLVKDONJSA-N 454.447 3.996 0 1 JHAF COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)Nc3ccc(F)cc3)CC[C@@H]2CC(=O)O)CC1 2356857835 SNEFXQUUCSRTOT-RTWAWAEBSA-N 498.599 3.991 0 1 JHAF C[C@@]12C(=O)N(c3ccccc3C(=O)NCc3ccco3)C(=O)N1CCc1c2[nH]c2ccccc12 2111277 ZNZWBMRDMYNMSI-AREMUKBSSA-N 454.486 3.931 0 1 JHAF biogenic O=C(NCCN1CCOCC1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049076 AYMSESUYXAXIDD-AHKZPQOWSA-N 455.558 3.894 0 1 JHAF COC(=O)[C@](NC(=O)OCc1ccccc1)([C@@H](C)[S@](=O)c1ccc(C)cc1)C(F)(F)F 5923140 NSEIZLQQOYDXGX-OSYKLOEHSA-N 457.470 3.892 0 1 JHAF O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 13778475 PECSXFVCAXHEGF-JOCHJYFZSA-N 478.530 3.786 0 1 JHAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C)cc54)c3=O)C[C@@H]21 13807876 ZVEGISGGPKQZEM-OXJNMPFZSA-N 461.587 3.883 0 1 JHAF CC1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N4CCCC[C@H]4c4cccnc4)cc3c2=O)CC1 20754020 JJRUWPLLWXGCNY-DEOSSOPVSA-N 494.617 3.711 0 1 JHAF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)c1ccccc1 29552091 BQUPJNDJJVOABF-CCDWMCETSA-N 487.685 3.965 0 1 JHAF Cc1cn([C@@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2O)c(=O)[nH]c1=O 40786253 XYMZBTFKUMWINB-RGSZASNESA-N 484.552 3.502 0 1 JHAF COc1cc2c(cc1N1CCNC(C)(C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 52637060 MFAQXHQVWNJIMD-UHFFFAOYSA-N 484.647 3.758 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82198427 VORSAJGWPKMELE-JXIHGPTESA-N 494.632 3.605 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC3CCCCC3)cc2OC[C@@H](C)N(C)C[C@H]1C 95679200 GNZBSBOYCWHFES-PMAPCBKXSA-N 460.619 3.577 0 1 JHAF Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95712790 QPTYATRKOYLKCJ-OHUGHZGNSA-N 472.651 3.772 0 1 JHAF CC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Cc4ccc(N5CCN(C)CC5)cc4)nc23)cc1 96169578 AMCWNCKHYOWRRU-UHFFFAOYSA-N 489.645 3.921 0 1 JHAF CNc1cc(C)c(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131411 FMJBVRLVRDXZCO-SFHVURJKSA-N 485.548 3.919 0 1 JHAF CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1 116341766 HYFZBJIDQLQGIG-QFIPXVFZSA-N 497.539 3.659 0 1 JHAF Cc1cc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@H]3C2)nc(C(F)(F)F)n1 116825127 RGRPJKUKFHYYQG-GASCZTMLSA-N 472.446 3.608 0 1 JHAF CC(C)(CO)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCC1 117294426 LJTQZRGVGODBAS-BKFWDETESA-N 455.643 3.533 0 1 JHAF COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2 143081691 YKSAJIGICMLACT-UHFFFAOYSA-N 497.603 3.686 0 1 JHAF Cn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3ccc(Cl)cc3)cc12 169350960 ITCWGWPKAQLPEG-UHFFFAOYSA-N 464.934 3.821 0 1 JHAF N#Cc1cc(-c2ccnc(Nc3ccc(OCCN4CC[C@H](F)C4)nc3)n2)cnc1N1CC[C@H](F)C1 221004673 PRZNLTVMMUQQBI-PMACEKPBSA-N 492.534 3.520 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC[C@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 221513627 JOJOCAYSEQYLGK-GHTZIAJQSA-N 472.467 3.737 0 1 JHAF O=C(Cn1[nH]c2ccc(C(F)(F)F)cc2c1=O)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1 253806829 PSCBTTNPZFBOIJ-MSEWRSJXSA-N 472.511 3.875 0 1 JHAF C[C@H](OC(=O)/C=C/c1ccccc1)[C@@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 255200734 BPTWUMQKPBIGJX-WEWFRUMZSA-N 496.644 3.772 0 1 JHAF Cc1ccc2c(c1)C(=O)C(=O)N2C[C@H](CO)NCCCCNc1ccnc2cc(Cl)ccc12 299826217 GCSCUTYMJLMHHT-GOSISDBHSA-N 466.969 3.569 0 1 JHAF O=C(OC[C@@H]1CCCO1)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OC[C@@H]2CCCO2)[C@H]1c1ccc(O)cc1 299845245 HWHVDBBSSBHSOU-FRSCJGFNSA-N 496.556 3.656 0 1 JHAF COC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1OC 587171668 UELFIQKVTUOERX-UHFFFAOYSA-N 455.467 3.965 0 1 JHAF CC[C@@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)n1cc(I)c(C)n1 587184636 KBKQFMCKCRAKOE-SFHVURJKSA-N 465.339 3.504 0 1 JHAF COC(=O)c1cc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2cn1 587218038 GFOXDDDENBPMSS-MRXNPFEDSA-N 468.510 3.834 0 1 JHAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)C1 587479098 AYWQDHMKXFFFQM-IPLYWENSSA-N 472.582 3.927 0 1 JHAF NS(=O)(=O)c1ccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609293 UYCZFNRJGSFVEG-QPPBQGQZSA-N 462.483 3.533 0 1 JHAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587760438 JWVWEXKECVQJGK-HCQWSFJTSA-N 471.367 3.890 0 1 JHAF CN1C(=O)C2=C(Nc3ccccc3)NN(CCc3ccc(C(F)(F)F)cc3)[C@H]2N2C1=N[C@@H]1CCC[C@@H]12 653689990 LYYXKHZUXMFJFA-QTEQDKRBSA-N 496.537 3.783 0 1 JHAF Brc1ccc(-n2cc(CN3CCCN(c4noc5ccccc45)CC3)nn2)cc1 653702454 WFVJKYYFJYPVTM-UHFFFAOYSA-N 453.344 3.883 0 1 JHAF CN1CCN(CCC(=O)N2CC3[C@@H](c4ccccc4)CC(N(C)C)(C[C@@H]3c3ccccc3)C2)CC1 653890290 SKQVZKLNDASHNM-IHILWJIMSA-N 474.693 3.744 0 1 JHAF COC(=O)Cn1c(C)c([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c2ccccc21 963134086 CRWBFVONERRIAK-XLIONFOSSA-N 485.562 3.915 0 1 JHAF CCS(=O)(=O)c1c(Cl)cccc1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963145226 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CC(=O)[C@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356515306 JSEOJMNUDFVEQJ-HMRHUIHSSA-N 494.628 3.980 0 1 JHAF COc1cccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C/C=C/c3ccccc3)CC2)c1OC 72136227 PICRIPCYJSWATE-XOJVXBCLSA-N 476.625 3.866 0 3 JHAF COCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(CCC2=CCCCC2)C1=O 95570411 DIYODRSNKJPMCO-RLWLMLJZSA-N 460.615 3.886 0 3 JHAF CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 11689045 YFYYWLWHOINTHH-AXICBBAZSA-N 452.514 3.700 0 1 JHAF biogenic CCO/C(O)=C1\C(COCc2nnn[nH]2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 26467902 GRXBARICDYAKCL-TXCMAPRMSA-N 482.324 3.515 0 1 JHAF OCCN1CCCC[C@@H]1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12 28527511 ZKPKJBOKOMILAA-LJQANCHMSA-N 481.988 3.697 0 1 JHAF CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)ccc3N2C1 35921055 AGUCOHPFWHZBEG-UHFFFAOYSA-N 453.442 3.827 0 1 JHAF 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HZQBBOCKFPBXER-KAYWLYCHSA-N 472.497 3.957 0 1 JHAF O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1 40863296 FVTIZFQEARZLMQ-UHFFFAOYSA-N 465.573 3.553 0 1 JHAF in-vitro CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccccc2[n+]1C 45253128 PLSJMEAFJJRTRK-NMGXZBPKSA-N 464.661 3.662 0 1 JHAF COc1ccccc1-n1c(SCC(=O)Nc2ccc3nccnc3c2)nc2c(c1=O)CCCC2 58548010 AXVDURNCPXUGDZ-UHFFFAOYSA-N 473.558 3.794 0 1 JHAF in-vitro Cc1ccc(N2CCOCC2)cc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O 59286401 CDUCIDFYKNEFHA-UHFFFAOYSA-N 481.902 3.993 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4cccnc34)CC2)cc1 64623292 LZESXGBXRZYDAN-UHFFFAOYSA-N 451.577 3.573 0 1 JHAF CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1 71334569 NJERBSIVWAFMTQ-HXUWFJFHSA-N 464.537 3.929 0 1 JHAF O=C(Nc1ccccc1C(F)(F)F)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72176563 KRLOAMFPRATHRO-AYOQOUSVSA-N 458.440 3.742 0 1 JHAF COc1cccc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c1 72178853 YAZQRROKGKZZDY-NHTMILBNSA-N 497.555 3.794 0 1 JHAF Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2cccnc2)c1C(=O)N[C@@H](C)C(C)(C)C 73195878 WJHDCBQZDWBYKV-HNNXBMFYSA-N 459.547 3.680 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCOCCN(C)C)cc2)cs1 82069914 HYPARQKPUWAORO-UHFFFAOYSA-N 497.617 3.874 0 1 JHAF CN(C)CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82081101 PNPPLNAIRPZEJA-HSZRJFAPSA-N 457.530 3.941 0 1 JHAF COC(=O)c1ccc(CNc2c3n(c(=O)n(C(C)C)c2=O)C[C@H](CC2CCCCC2)N3)cc1 82207131 BMPNHDYEKNYSKS-FQEVSTJZSA-N 454.571 3.754 0 1 JHAF CC(C)[C@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)no1)C(=O)O 84654492 OJMUYYIBFLKIRT-INIZCTEOSA-N 457.874 3.873 0 1 JHAF CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2nc(N)sc2C1 95579982 YZWDIMZALKFOTP-OAQYLSRUSA-N 452.672 3.594 0 1 JHAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 114981336 PANWIDGBRNAWPE-QHCPKHFHSA-N 471.026 3.861 0 1 JHAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC(CCO)CC4)cn3)nc2n1C1CCCC1 117719292 RACWEUJOKLUZLV-UHFFFAOYSA-N 477.613 3.986 0 1 JHAF Cc1cc(CN2CCCC2)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O 169711465 OTMIJBMKVBEOGC-UHFFFAOYSA-N 452.942 3.658 0 1 JHAF CO[C@@H]1CC[C@H](c2c(NC(=O)c3nc(-c4ccccc4F)sc3N)cnn2C)CC[C@H]1N 209926119 JEDVVRARJJKKAC-SRCQZFHVSA-N 458.563 3.517 0 1 JHAF CN(C)C1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1 222323265 VYZKFCDHLBDTHK-UHFFFAOYSA-N 478.988 3.922 0 1 JHAF C[C@](O)(Cc1cn(CC(=O)c2ccc(F)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 299824729 BRGVWZPPDMOKID-VWLOTQADSA-N 479.533 3.583 0 1 JHAF CSc1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 586943694 FEXPXNGHKFGJGL-UHFFFAOYSA-N 479.027 3.896 0 1 JHAF CC(C)(C)OC(=O)NC1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CCC(=O)CC1 587234780 VYNYDLDVWBMVQI-UHFFFAOYSA-N 461.462 3.720 0 1 JHAF O=C(NC1(c2nc3cnnc(O)c3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237041 CRSPRXYGRUNMSJ-UHFFFAOYSA-N 457.490 3.603 0 1 JHAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccc(Cl)cc1 587368033 AAKCDERMQWWQKW-MJGOQNOKSA-N 461.861 3.834 0 1 JHAF O=C1c2ccc(O)cc2O[C@](c2ccc(Br)s2)(C(O)O)[C@H]1c1ccc(F)cc1 587377231 QZFLVROJENAFFB-PXNSSMCTSA-N 465.296 3.920 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587614653 UDHQPOILIWHSNO-XMLVGPMBSA-N 474.922 3.613 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@](O)(c2nccn2C)C(F)(F)F)N1 587710871 UUXCJMSQLQJOSE-YKJXYISPSA-N 450.274 3.911 0 1 JHAF CCOC(=O)c1nocc1[C@@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587789980 BDCSDIOVHBWYSX-QKVFXAPYSA-N 460.303 3.974 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1 587841889 SKDBGVDQGQTFGD-ASSNKEHSSA-N 499.402 3.529 0 1 JHAF COc1ccc2c(c1)[C@@](C)(C1=C3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON1)N(C(C)C)CC2 962088360 HAEZZXYXORTFLG-BWKNWUBXSA-N 467.953 3.561 0 1 JHAF Cn1cccc1CN1CCc2sccc2[C@H]1c1c[nH]cc(I)c1=N 962401024 VAPBNSAXYVVVHT-SFHVURJKSA-N 450.349 3.646 0 1 JHAF C[C@@]1(c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962670062 QWRWGPJLAFJPSN-DHIUTWEWSA-N 460.502 3.593 0 1 JHAF C[C@]1(c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962670071 QWRWGPJLAFJPSN-GOTSBHOMSA-N 460.502 3.593 0 1 JHAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962701667 RPLOCTWUAZJWNS-AUSIDOKSSA-N 497.441 3.608 0 1 JHAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(OC3CCOCC3)nc2)N1 963168060 FFHNUAIJWJFRQF-IEBWSBKVSA-N 456.848 4.000 0 1 JHAF CCOc1ccc(C(=O)C[C@]2(C(=O)OC)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963181597 GXHLVPISCCODBA-AVRDEDQJSA-N 499.869 3.998 0 1 JHAF NCc1ccc2c(n1)CCC[C@]21c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963413395 HEEDJSAHTQDDHI-RBJSKKJNSA-N 466.541 3.753 0 1 JHAF Cc1ccc(S(N)(=O)=O)cc1[C@@]1(C)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963918307 YHEQGSIZEHIQQY-CJAUYULYSA-N 488.606 3.851 0 1 JHAF CN(C)CCCOc1ccc(-c2cc3c(cc2F)ncc2c3n(C3(C)CCOCC3)c(=O)n2C)cn1 1772608033 ALMNQGLNZWNMGU-UHFFFAOYSA-N 493.583 3.945 0 1 JHAF Cn1c(=O)n(C2COC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3ncc21 1772611475 ZFNJITCOJTUEJF-UHFFFAOYSA-N 473.577 3.776 0 1 JHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CC5(CCC5)C4)C3)cc2c1 1857556360 KOSWKTQJKRTIFL-QFIPXVFZSA-N 472.589 3.516 0 1 JHAF Cn1nnc(-c2ccc3c4c(N[C@H]5CC[C@H](O)CC5)nc(Cc5ccccc5)[nH]c-4nc3c2)n1 1857574245 KLMCGSFNXVAKRG-IYARVYRRSA-N 454.538 3.559 0 1 JHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C(C)C)CC4)cc3n2)cc1Cl 1857621335 SMQNUVMEFWEYEH-UHFFFAOYSA-N 479.002 3.532 0 1 JHAF COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCc2ccc(O)cc2)cc1 1857771664 IISSJEJXPYVNIX-UHFFFAOYSA-N 474.966 3.505 0 1 JHAF O=C(O)C1CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)C1 1911575704 GQBKURDDXBZKGO-UHFFFAOYSA-N 476.537 3.959 0 1 JHAF O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1 8438915 JRWSQVZDSYOMSP-WOJBJXKFSA-N 467.953 3.908 0 3 JHAF CCCCCCNC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 5809858 FXYLHVOJWYXULB-UHFFFAOYSA-N 475.567 3.694 0 1 JHAF CN1CCN(C(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 20575983 CKUWHQIKERGMNN-UHFFFAOYSA-N 489.567 3.653 0 1 JHAF O=C(O)CN1CCCC[C@@H]1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12 28527934 PFCOFKBCTGBATD-GOSISDBHSA-N 495.971 3.789 0 1 JHAF O=C(c1ccc(F)cc1)[C@H]1CCN(CCn2nc3n(c2=O)CCCC3)C[C@H]1c1ccc(F)cc1 29569544 IDCGUXMXNTZBLV-GOTSBHOMSA-N 466.532 3.648 0 1 JHAF CC[C@H](C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 40428970 HZNSVSMNJYPZPC-INIZCTEOSA-N 476.570 3.572 0 1 JHAF CC(C)CCOc1cc(OCCCN)cc(-c2ccc(CCC(=O)O)c(CCC(N)=O)c2)c1 45369270 GTLQEALGUVPBNN-UHFFFAOYSA-N 456.583 3.941 0 1 JHAF CC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1 45483903 SEOWTMUSEZPOPX-UHFFFAOYSA-N 489.576 3.910 0 1 JHAF COCC(=O)O[C@]1(CCN(C)CCCC2N=c3ccccc3=N2)CCc2cc(F)ccc2[C@H]1C(C)C 66076858 VAUNPLJVKPLDPO-WDYNHAJCSA-N 495.639 3.821 0 1 JHAF O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCNCC1)c1coc(-c2ccc3ccccc3c2)n1 82086075 QQXHZXWJTWFSCS-AREMUKBSSA-N 498.583 3.632 0 1 JHAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NC[C@H]3CCCO3)c2cc1OC 82119684 GBSXUWXAVKTWEL-LJQANCHMSA-N 455.603 3.693 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3cccc(C)c3)n2)CC1 82145391 AZHVEKPFMDHZHB-ZKZIVCHGSA-N 475.637 3.921 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)c2cnccn2)C1 82199480 CVKVBIRDQRRMSX-FOIQADDNSA-N 465.381 3.542 0 1 JHAF CNS(=O)(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1 95560132 QHGCJZAERWMAPE-UHFFFAOYSA-N 496.972 3.930 0 1 JHAF C[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)Cn2cc(C(F)(F)F)nc2C(N)=N1 95579992 IZRCDGKIORKECW-SFHVURJKSA-N 471.365 3.519 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCC2)[C@@H](CO)N3C)cc1 95793586 GDEYPADDHJISEC-DNRSQYFGSA-N 461.606 3.946 0 1 JHAF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccc(C)c3)cc1)[C@@H]2CO 95797273 RZOQTESVPDTACV-DXBVXKBHSA-N 471.557 3.874 0 1 JHAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95873585 VIHWZCDTBDDMNQ-MZKUHISZSA-N 481.593 3.501 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cccc3ccccc23)CC1 104187611 QRLOBNJCSLDYLK-VPUSJEBWSA-N 456.590 3.685 0 1 JHAF COc1ccc(Nc2ncc([C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1 113154222 JGMAWYHYNAVLJS-CQSZACIVSA-N 491.577 3.527 0 1 JHAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3cccc(Br)c3)cc2N1 116258000 JSMIWUUKHVQDRY-HSZRJFAPSA-N 465.303 3.629 0 1 JHAF Cc1ccc(OCCN2CCC[C@H](COC(=O)c3ccccc3N3C(=O)C[C@@H](C)C3=O)C2)cc1 195510391 YPDJZXNKXCHJTO-RTWAWAEBSA-N 464.562 3.842 0 1 JHAF CCC(=O)N[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2[C@@H]1Cc1ccccc1 221602629 QDBRZAUREOFPNF-IZZNHLLZSA-N 495.645 3.550 0 1 JHAF CC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1 238780984 PJCBYROINUEMCX-BSVPCRTCSA-N 454.475 3.829 0 1 JHAF CC(C)C[C@H](CN)NC[C@@H](Cc1ccccc1)N(C)CCCCCNC[C@H](N)Cc1ccc(O)cc1 299833393 RYNVEHUAXKQWMB-MPFGFTFXSA-N 497.772 3.528 0 1 JHAF O=C(O)C1CCN(c2ccc(Nc3ncc(Br)c(NC[C@@H]4CCCO4)n3)cc2)CC1 299852879 YTVLQFIOXVPBHU-KRWDZBQOSA-N 476.375 3.875 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299887208 YKYWMNVONDWXSJ-PKWOTWBQSA-N 498.576 3.623 0 1 JHAF CC/C(C)=C/C(=O)O[C@H](C(=O)[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/[C@H](C)C(=O)O)O1)[C@H](C)CC(=O)O 473169840 OGFVGXHKWVSOCS-PCHRBMMOSA-N 496.597 3.536 0 1 JHAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(S(=O)(=O)N(C)C)cc3[nH]1)C(=O)OC2 586916122 VKKTUIPUUPWICH-MKMNVTDBSA-N 499.589 3.628 0 1 JHAF Cc1c(I)cnn1[C@H](C)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587181716 ALGRQJYCSJCVMU-RXMQYKEDSA-N 456.597 3.696 0 1 JHAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2c(Br)cnc(Br)c2[nH]1 587224888 KWRJJDSWMJUXIO-VIFPVBQESA-N 454.122 3.567 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 587870161 XEODFVUUJOLUDB-MRXNPFEDSA-N 494.495 3.714 0 1 JHAF COc1cc(/C=C/C(=O)N[C@@H](COC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc(OC)c1 653804913 NFZTVYWPCLQQIS-XXFRDUSWSA-N 480.561 3.508 0 1 JHAF CCOc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1 653884589 DLKLSEQEOIJHQF-UHFFFAOYSA-N 480.960 3.967 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc([C@@]2(C)NCC3(CC(=O)C3)c3ccccc32)cc1)C(=O)O 962621395 JOGZOUMOZYNFMB-BKMJKUGQSA-N 464.562 3.674 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1cc3c(cc1OCc1nc(C)no1)OCO3)N(C)[C@H](C)C2 962644442 YAOBINPYIFWYGW-YEBMWUKDSA-N 453.495 3.669 0 1 JHAF Cc1ccc2c(c1N)[C@@]1(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)c1ccccc1C2=O 962967817 CBYYELXWWQYOCJ-MZNJEOGPSA-N 454.860 3.944 0 1 JHAF COc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)C(=O)[C@]21NCCc2c(C)ccnc21 963072487 SGFRMZIBVDTMED-HOFKKMOUSA-N 476.529 3.517 0 1 JHAF C[C@]1(c2ccc(NC(=O)C[C@@H]3Nc4ccccc4NC3=O)cc2)NCCc2c(C(=O)O)cccc21 963131744 ODRSGXSVURGUDM-WNCULLNHSA-N 470.529 3.555 0 1 JHAF CCOC(=O)[C@]1(c2ccc(C)c(F)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151102 QZHRQCAWPIKYKQ-ZHRRBRCNSA-N 464.515 3.644 0 1 JHAF COc1ccc(-c2cc3c(cn2)nc(O)n3-c2cc(OC)c(OC)c(OC)c2)cc1C(=O)O 1857603365 STXYOEIVNORTMI-UHFFFAOYSA-N 451.435 3.526 0 1 JHAF CCCCCC=CC[C@H](O)CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@H](O)CCCC(=O)O 2356430094 FZJOTYMARNGISF-BQJUDKOJSA-N 457.633 3.506 0 1 JHAF CC(=O)O[C@H]1CC[C@@H](OC(C)=O)[C@@H]2[C@H]1[C@H](OC(C)=O)C=CC21Oc2cccc3cccc(c23)O1 2356585466 RCUVSKATLBDJQO-JXMABMCHSA-N 466.486 3.698 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61903177 TXABEEKZEBTYHQ-RUZDIDTESA-N 484.524 3.670 0 3 JHAF COc1ccc(-c2ccc3c(c2)CN(C(=O)[C@H](N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1 3982719 CGEAURAKLLDRQE-FTJBHMTQSA-N 474.557 3.593 0 1 JHAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(F)cc2Cl)C1 4076865 GZOJXNZCBQCTFX-SCWSEQNSSA-N 464.324 3.961 0 1 JHAF Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H](CS(=O)(=O)Cc2cccc(C)c2)N3)cc1 8596220 RMVYCXOYFQSQBC-XMMPIXPASA-N 477.586 3.581 0 1 JHAF CC(C)OC(=O)N1c2ccccc2C[C@H]1C(=O)N[C@H](C(=O)c1nnc(C(C)(C)C)o1)C(C)C 13862585 XYYFNLZWNFTMCW-ROUUACIJSA-N 456.543 3.667 0 1 JHAF COc1ccc2c(c1)CN(S(=O)(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2 35282557 ZOIRCWBPDQGUKB-UHFFFAOYSA-N 460.665 3.887 0 1 JHAF CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553336 FEQKAHORKQMJQQ-ZZFRZPPWSA-N 479.687 3.848 0 1 JHAF biogenic O=S(=O)(/C=C/c1ccc(Cl)cc1)N1CCN(CC2CCN(c3ccncc3)CC2)CC1 58660877 ZOSSOFIFNGGDKG-GIJQJNRQSA-N 461.031 3.570 0 1 JHAF in-vivo FCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@@H]1CCCN[C@H]1c1ccccc1 78937988 KSKJMSAKVZSMMV-MJGOQNOKSA-N 450.440 3.570 0 1 JHAF in-vitro COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82066675 SPVPQIYXPZAEDP-HDICACEKSA-N 454.575 3.579 0 1 JHAF COc1ccc(Oc2nc(NC[C@H]3CCCO3)nc(N(C)CCc3ccc(OC)c(OC)c3)n2)cc1 82067200 YZKCMHVPPVXCQR-OAQYLSRUSA-N 495.580 3.960 0 1 JHAF CC(C)Cn1c(NC(=O)c2ccccc2)nc2cc(C(=O)NCc3cccc(C(N)=O)c3)ccc21 82191600 QONPWJJDOFMFDJ-UHFFFAOYSA-N 469.545 3.974 0 1 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCO 82213511 IOAGYIXEBMMPRG-CURVBKJFSA-N 494.632 3.691 0 1 JHAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@@H](N1CCC1)CC2 88260781 CCAVNVYPXNXAMY-UIOOFZCWSA-N 472.626 3.881 0 1 JHAF COc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@H](c2ccc(C)o2)C1 95585714 SCNDCKRAJYKFLQ-IBGZPJMESA-N 479.514 3.706 0 1 JHAF CCC(=O)N1CC2(C1)CN(Cc1cccc(Cl)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95664299 IUMANORIKFYXPT-OAQYLSRUSA-N 453.970 3.869 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O 95691225 OXTPNGYEOOIGNP-WZOHSFFVSA-N 482.625 3.826 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CN(Cc2ccccc2)C1 95796685 LGSDFNLODLFSRV-XMMPIXPASA-N 468.557 3.515 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95796767 OYQKYLADJSEEFH-WHSLLNHNSA-N 485.547 3.794 0 1 JHAF Cc1cc(C)n2nc(SCc3nnc(SCc4cc(=O)c5ccccc5o4)o3)nc2n1 96911313 WNLBCFUMUDELPI-UHFFFAOYSA-N 452.521 3.815 0 1 JHAF O=C(CCSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(Br)cc1 103205883 TVUHJLGTACETSP-UHFFFAOYSA-N 459.329 3.746 0 1 JHAF CC1(C)OC[C@@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N=C1N 113655782 QYJJAJOYUWJUAO-LJQANCHMSA-N 471.277 3.862 0 1 JHAF COc1ccc(C(=O)CCC(=O)Nc2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)cc1 139687905 BQDKGYHLBBLGAK-UHFFFAOYSA-N 463.509 3.989 0 1 JHAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1 146482196 ZXGJHWCNCLPEEQ-VIFPVBQESA-N 453.845 3.684 0 1 JHAF CC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12 169703507 YZONWCSCFZOUKN-UHFFFAOYSA-N 460.929 3.882 0 1 JHAF CC(C)S(=O)(=O)NC[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207169684 OAHYRHHHHTYSAW-GFCCVEGCSA-N 489.648 3.771 0 1 JHAF CC(C)[C@@H](C)CC[C@@H](C)[C@]1(O)[C@H](O)C[C@H]2[C@]3(O)[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255260974 QJGMIPVHFFEAFN-TUNHEWPDSA-N 466.703 3.886 0 1 JHAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2N[C@H](C)c2ccccc2)C(C)C)ccc1OC 299866127 OLCBDZOSTAUIBI-IEZKXTBUSA-N 483.653 3.900 0 1 JHAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 473247194 BBWKYWWVUFTLJD-VWNXMTODSA-N 458.942 3.945 0 1 JHAF CC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@H](CSCCO)[C@H]2[C@@H]1OC(=O)c1ccccc1 473247532 FFVDFGCSXCTFPA-RKRDXVFESA-N 490.618 3.795 0 1 JHAF Cc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2cc1Br 586946139 NWIBRFNVAWDGQL-CQSZACIVSA-N 450.358 3.758 0 1 JHAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cccc(S(=O)(=O)N(C)C)c3[nH]1)N2 587031278 MRENJXOBMOIWQF-KMHUVPDISA-N 477.637 3.940 0 1 JHAF CSc1sc(-c2nc3cnncc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182195 BMMBENWQDKOCHW-UHFFFAOYSA-N 480.378 3.590 0 1 JHAF CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587337624 BUBXMIKGIUMNOJ-OZXSUGGESA-N 480.492 3.751 0 1 JHAF COc1cc2c3c(c1)O[C@@H](c1c(I)cnn1[C@@H]1CCCCO1)[C@@H](C2)C3=O 587427455 IKJMPHCKYXNJNK-VRHCTWJESA-N 466.275 3.684 0 1 JHAF COCCOCC(=O)N1C[C@H](c2ccc(F)cc2)[C@]2(C1)CN(CC(C)C)C(=O)N2c1ccccc1 618016754 BRKQXRKYJNEZSF-SQHAQQRYSA-N 483.584 3.752 0 1 JHAF CC(C)(C)[C@@]1(Cn2cc(C(=O)O)nn2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964746 ZEKVJRZGXHDZGK-NRFANRHFSA-N 452.477 3.588 0 1 JHAF O=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)nc2)cn1)c1cc2ccncc2s1 1772615041 QPQZEGGMVBVYPC-UHFFFAOYSA-N 478.477 3.868 0 1 JHAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccc(OC(C)=O)cc3)C2=O)cc(OC)c1OC 1857613113 WVUMHWPKPCCFKE-ZNQUXATOSA-N 465.502 3.884 0 1 JHAF COc1ccc(C(=O)NN2CC(c3c(-c4ccccc4)n(C)c4ncccc34)=CC2=O)cc1OC 1911575850 JHCAFLLFTBLZFU-UHFFFAOYSA-N 468.513 3.828 0 1 JHAF CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2CO)CC1 13660094 RXRFMYZSTDBIQW-UHFFFAOYSA-N 493.482 3.801 0 3 JHAF Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1 61908946 JSOSOVQISVPGRJ-JOCHJYFZSA-N 497.539 3.816 0 3 JHAF O=S(=O)(c1c(F)cccc1F)N(CCc1ccc(F)cc1)C[C@@H](O)COCc1ccccc1 61931184 TUDLUAMUYUNUTB-OAQYLSRUSA-N 479.520 3.915 0 3 JHAF COc1ccc(Cn2cc(CN3CCc4onc(-c5ccc(Br)cc5)c4C3=O)nn2)cc1 95569173 YCKBGEDSMMAIPB-UHFFFAOYSA-N 494.349 3.951 0 3 JHAF CCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1S 13533018 UOJWUCNSORGZQV-UHFFFAOYSA-N 465.988 3.992 0 1 JHAF CCCc1nc(COC)n2nc(C)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13737992 OWDFGHGUFMRKTF-UHFFFAOYSA-N 454.538 3.970 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4cc5ccccc5s4)CC3)[C@H]1CO2 26655856 IHCKEJIXIYLTFT-HYBUGGRVSA-N 479.602 3.848 0 1 JHAF COc1cccc([C@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)c1OC 38382268 SJBHAUHEWRTYDX-DEOSSOPVSA-N 477.540 3.677 0 1 JHAF O=C(NCCCN1CCCC1)c1ccc2c(c1)NC(=O)c1ccc(-c3cc[nH]c(=O)c3)cc1N2 43009623 SSHMVHIWYXYYDN-UHFFFAOYSA-N 457.534 3.567 0 1 JHAF O=C1CC[C@@H](C(=O)OCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)N1 61854993 DEVFVYMIUVABMX-OBEZDTBJSA-N 457.530 3.631 0 1 JHAF C[C@H]1CN(c2ncc(C(N)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 66078352 VUFZRRBDIQMYNW-INIZCTEOSA-N 462.425 3.662 0 1 JHAF O=C(Nc1ccccc1NC(=O)c1ccc(CO[N+](=O)[O-])cc1)c1ccc(CO[N+](=O)[O-])cc1 72175321 OVMPNKAYZAGACT-UHFFFAOYSA-N 466.406 3.608 0 1 JHAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085290 UFXWZNHXCRXWMC-NRFANRHFSA-N 484.597 3.693 0 1 JHAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCCCOC(C)C)c2cc1OC 82136535 ANTFDSHJWYAOHF-UHFFFAOYSA-N 466.586 3.596 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC 82214408 ATEGWFYKFGGQCJ-MOXGILHDSA-N 496.604 3.524 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 82214416 OILVWEFBTNLMHQ-LVWFGULYSA-N 496.604 3.524 0 1 JHAF CCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1 95563617 ZUOAULGCZMGYNY-UHFFFAOYSA-N 454.527 3.917 0 1 JHAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO 95675722 VDBDKUPLXIXHLN-NSISKUIASA-N 483.462 3.695 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(OC)cc1)O2 95712697 ZQLUKHBDIKDPTR-BATIXPTISA-N 482.581 3.507 0 1 JHAF CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO 95899221 OWPXWWCVMFAFIQ-NMMYMHLASA-N 483.074 3.803 0 1 JHAF Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N(C)C)CC3)c2)n1 96909769 RCQJIFGJZJTRMW-UHFFFAOYSA-N 488.592 3.676 0 1 JHAF CN(CCCC/N=c1\c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2 101394345 LENODDIBXRWXAM-JWTBXLROSA-N 495.675 3.882 0 1 JHAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(F)(F)F)n[nH]2)c1 114345258 HQFSVUYOFJMCQJ-LLVKDONJSA-N 469.427 3.896 0 1 JHAF Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)ccn3n2)c1 147363994 DTLBZAFGFPAYAT-NRFANRHFSA-N 453.568 3.654 0 1 JHAF NC(=O)c1nn(-c2ccc(O)cc2)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2 149686281 ONACAMJPIPNTHR-UHFFFAOYSA-N 473.920 3.930 0 1 JHAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1 473086048 ADSRAQFBQNFKGE-UHFFFAOYSA-N 464.957 3.869 0 1 JHAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccnc(O)c3[nH]2)cc1 586949690 WWJFANDBMDQRTA-UHFFFAOYSA-N 470.507 3.547 0 1 JHAF CN(C)C(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586958029 FVEHJRRGDCGPLH-XGRCMKMKSA-N 452.580 3.959 0 1 JHAF Cc1onc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)c1COc1ccccc1Cl 587063496 OLMMBJDMJNYXDZ-UHFFFAOYSA-N 495.967 3.509 0 1 JHAF COC(=O)C[C@@]1(c2cncc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547719 QYLOSQWHMODUSF-KNQAVFIVSA-N 470.275 3.970 0 1 JHAF Cc1ccc(S(=O)(=O)NNC2=CCC[C@]3(C2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587606099 GMKQONSPXFTRHP-JYFHCDHNSA-N 492.553 3.952 0 1 JHAF C[C@H]1C[C@@H](C(F)(F)C(F)(F)F)n2nc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2N1 587651046 ABWXHTGZJBQUMC-SDBXPKJASA-N 461.778 3.878 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccnc(N(C)C)c3)c(=O)c3ccccc23)c(O)c1 587666019 XGNURHIBSXHUQE-UHFFFAOYSA-N 457.534 3.765 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(I)cccc12 587734128 QICQZKOOTLBCEH-WNWIJWBNSA-N 487.110 3.923 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c[nH]c(C(=O)N3CCC[C@@H](CO)C3)c2)N1 587793603 RKHQBKFNPNRGEV-XDEPDNQISA-N 464.379 3.559 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(CO)cc12 587824990 FDRBTJDJONTZMB-YDGUKXNOSA-N 484.321 3.862 0 1 JHAF Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3ccc(NC(=O)c4ccncc4)cc3n2)cn1 653716256 HFCUOGDBTTWZPG-UHFFFAOYSA-N 495.465 3.777 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cc(F)cnc1NC(=O)C(C)(C)C 963156343 ZYVKTMBQDBRMHV-GJZGRUSLSA-N 478.546 3.998 0 1 JHAF COC(=O)Cc1ccc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)n1C 963863494 XVEZVCWKDQPPFD-WZONZLPQSA-N 456.539 3.775 0 1 JHAF CS(=O)(=O)NC(=O)c1cccc(OCc2ccc(Cl)cc2)c1NC(=O)c1ccccc1 1772580110 AZHXTBGBGXLVNL-UHFFFAOYSA-N 458.923 3.861 0 1 JHAF COc1cc2c3c(ccc2cc1NS(C)(=O)=O)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3 1772605069 DSAQPXUTUJAYBB-LAUBAEHRSA-N 452.454 3.641 0 1 JHAF CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)NCCN(CC)CC)C1 1772629622 CXVOBZSGNQTDII-UHFFFAOYSA-N 483.609 3.573 0 1 JHAF COc1ccc(C2=C(c3ccc(C)cc3)C(=O)N(Cc3ccc(S(C)(=O)=O)cc3)C2=O)cc1OC 1772651888 SXJKRYTWQJBMKS-UHFFFAOYSA-N 491.565 3.896 0 1 JHAF CCOC(=O)[C@H](C(=O)c1ccc(OC)cc1)[C@H](NC(C)=O)c1cc(OC)ccc1Br 1857579218 MWAVKGBDYLXJRB-VQTJNVASSA-N 478.339 3.706 0 1 JHAF CC(C)(C)OC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCC2)cc1 1911586304 OFIUEGPAPYOGDG-JOCHJYFZSA-N 452.551 3.903 0 1 JHAF COC(=O)[C@]1(C)C(=O)O[C@@H]2C(C)=CC[C@@H]3C(C(C)C)=C(OC)C(=O)O[C@]3(C)CC[C@H](C)C(=O)[C@@H]21 2356324069 PECJFSSLYKTHRU-BQWXLFECSA-N 476.566 3.531 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=CN[C@H](N)C=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356836014 KWDXSOJMCGXMFB-OCNKILFJSA-N 460.530 3.639 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4044607 HHBPFPILQZRLOI-DANFDKMISA-N 487.600 3.963 0 1 JHAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4045248 MWMQWZXOYURWRF-BBVXACFBSA-N 473.573 3.573 0 1 JHAF O=C(CCc1nc2ncccc2c(=O)n1Cc1ccccc1)NCCc1c[nH]c2ccccc12 9407564 ADCFNXWPIBFJHA-UHFFFAOYSA-N 451.530 3.613 0 1 JHAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 9776654 QRORSSSQPACWIZ-GBXCKJPGSA-N 468.550 3.828 0 1 JHAF C[C@@](CO)(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 13802532 MZHNHIDJANIPQX-MHZLTWQESA-N 458.610 3.643 0 1 JHAF CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CCC[C@H](N)C3)nc12 14948070 GOXWKSGPJSRKKD-WMZOPIPTSA-N 471.631 3.528 0 1 JHAF O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OCC2CC2)cc1 29417011 CQXUMMHWSSOPOB-QFIPXVFZSA-N 466.534 3.513 0 1 JHAF C[C@H](C(=O)N[C@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 35780224 HSXYNNCNVKVASQ-GGYXIUMZSA-N 456.546 3.786 0 1 JHAF biogenic NCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084575 TXYPWTCXRMBOTF-LJQANCHMSA-N 476.023 3.997 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@H](c2ccccc2)CN3)cc1 82208492 QAYSBTDSQCHYBY-DEOSSOPVSA-N 481.556 3.644 0 1 JHAF COc1ccc(C(=O)Nc2c(OS(=O)(=O)c3ccc(C)cc3)c3ccccc3n(C)c2=O)cc1 84617541 OCQGPRJEPQJWHQ-UHFFFAOYSA-N 478.526 3.876 0 1 JHAF Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@H]1CO 95675338 PFEWRFQNGBURGF-VABKMULXSA-N 476.533 3.793 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C 95691672 AQYOFVQGYZLVTG-UZEJHQAJSA-N 471.573 3.790 0 1 JHAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3cc4ccccc4o3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95818357 ZYMLKFVDMNBXHS-RHGYRFJNSA-N 494.592 3.765 0 1 JHAF CCCS(=O)(=O)Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(CCCC(N)=O)n2)c1F 96174611 HQRATVGMLHOGJP-UHFFFAOYSA-N 486.573 3.510 0 1 JHAF CC(C)(C)c1n[nH]c2c1[C@H](c1ccccc1OCC(N)=O)N(c1ccc(-c3ccon3)cc1)C2=O 96177083 YKWUFTGCFBCSOU-QHCPKHFHSA-N 471.517 3.976 0 1 JHAF O=C(c1nc2c(C(F)(F)F)cc(Br)cn2c1Cl)N1CCC(N2CCOC2=O)CC1 148343174 DIZOUCIJBFGVOX-UHFFFAOYSA-N 495.683 3.826 0 1 JHAF Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccccc12 168071035 MUCGSGOMAYJYJQ-UHFFFAOYSA-N 450.934 3.664 0 1 JHAF CC1=C[C@H]2[C@H]([C@H](O)C[C@]3(C)[C@H]2C[C@@H](C)[C@]3(O)C(=O)CO)[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12 169366792 FKAINCOIINXAOK-FLHVDFCESA-N 488.628 3.730 0 1 JHAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ncc(Br)cn3)cc1[C@]21N=C(C)C(N)=N1 169708545 XDEGBKYUJYVGEV-JTPBLVHTSA-N 497.397 3.607 0 1 JHAF CC(=O)N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 199684614 IKTMTGFFGGSCKF-JWQCQUIFSA-N 491.053 3.825 0 1 JHAF O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccc(Cl)cc1)c1ccc2ccccc2c1 211941687 WGAFVMJHVYZATD-UHFFFAOYSA-N 477.008 3.647 0 1 JHAF N#Cc1ccc(Cl)cc1-c1cc(=O)n(CC(=O)Nc2ccc(C(=O)O)cc2)c2c1C(=O)CCC2 221000792 NRGZCFKAGOCLTA-UHFFFAOYSA-N 475.888 3.896 0 1 JHAF CC(C)c1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CSCC4)c(=O)c2c1 222044194 ZCIZHGXKCHYHDO-BRJLIKDPSA-N 465.579 3.778 0 1 JHAF O=C(O)Cn1cc(I)c(-c2nc3cc(Oc4ccccc4)ccc3[nH]2)n1 587184591 DJVPGXZNMMDVEG-UHFFFAOYSA-N 460.231 3.908 0 1 JHAF O=C(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587579868 AGTWPLJPVQIQEE-NRFANRHFSA-N 459.454 3.727 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(I)cnn2C)N1 587738079 JWVSMWHIBQDXEZ-AYVTZFPOSA-N 464.120 3.724 0 1 JHAF CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1nnnn1C 587759343 KHRSJHPNGJCTSM-LAJNKCICSA-N 476.350 3.713 0 1 JHAF CCOC(=O)C1CCN(C(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587769304 OIGQRYIVJMCJCA-ZSEKCTLFSA-N 455.368 3.529 0 1 JHAF COC(=O)N1C[C@@H]2CC[C@]3(C[C@@H]2C[C@H]1C(=O)O)N[C@@H](C)Cc1cc(Br)c(F)cc13 587773982 KZYRQQBJYDTKEK-XGVOJRLTSA-N 469.351 3.659 0 1 JHAF O[C@@](CN1CCC(c2nc(-c3ccc(F)cc3)no2)CC1)(Cn1cncn1)c1ccc(F)cc1F 653757189 VDJWLNRAOXETDW-DEOSSOPVSA-N 484.482 3.513 0 1 JHAF O=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2sc(C(F)(F)F)c([C@@H]3C[C@H]3CO)n12 653842844 KGPOTSSQCVGUOP-POYBYMJQSA-N 472.798 3.788 0 1 JHAF COc1cc(C)c(CNC[C@H](NC(=O)c2cc(C)on2)c2ccc(CCCC(N)=O)cc2)cc1C 653843979 KUNCVDHORJUFRT-DEOSSOPVSA-N 478.593 3.677 0 1 JHAF Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5ncccn5)cc4Cl)C3)ncc(Cl)c12 1772588010 KEBDKOMVVMMYGA-GFCCVEGCSA-N 470.320 3.578 0 1 JHAF O=C(NCC(=O)N1CC[C@@H](F)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772596255 OEFUEUOSANJZFJ-OAHLLOKOSA-N 462.403 3.741 0 1 JHAF COc1cc(/C=C/C(=O)N[C@H](CC(C)(C)C)NC(=S)Nc2ccccn2)cc(OC)c1OC 1772608649 PWCHXSCRYUGXCF-CFGKVWFZSA-N 472.611 3.986 0 1 JHAF Cc1cc(C)c(CNc2nc(-c3ccc(N4CCNCC4)nc3)nc3c2ncn3C2CCCC2)c(O)n1 1857567059 LFIFRVADJSXUGB-UHFFFAOYSA-N 499.623 3.743 0 1 JHAF COc1ccc(N=c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)c3sccc3[nH]2)cc1O 1857612464 NAJUMTLTFZGWER-UHFFFAOYSA-N 467.503 3.828 0 1 JHAF Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 8586343 DZKFJCDJZJZWDD-SFHVURJKSA-N 484.603 3.520 0 3 JHAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)o2)nc1C 1842128 PSRLDZCHERLWPG-ROUUACIJSA-N 466.515 3.994 0 1 JHAF CN(C[C@H](C(=O)O)c1ccc2c(c1)OCC2)C(=O)CC[C@@H]1CCc2cc3c(nc2C1)NCCC3 13860645 ZBPWDXMZTZUZSY-JTSKRJEESA-N 463.578 3.587 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@H]1CO2 22930667 YMYZKGIHGMHZDL-HCCBQUGOSA-N 463.578 3.536 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3C[C@@](c4ccc(O)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 26008227 VRISETOTWZXGJT-XJEWSRJBSA-N 485.602 3.905 0 1 JHAF NCCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O 26271800 RKPBQBYHWRMMNA-JWQCQUIFSA-N 494.680 3.881 0 1 JHAF CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@@H]3[C@@H](C)[C@@H](O)O[C@@]3(O)C=C12 26402164 VUBFFVCJUJKTKT-CMIWVKCCSA-N 450.572 3.791 0 1 JHAF CC(C)(C)OC(=O)N[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCc2ccccc2C1 28336653 VBTDCFSIEVUCJQ-SANMLTNESA-N 451.567 3.914 0 1 JHAF Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCC(C)C)C(=O)[C@H]24)cc1C 36066349 JSAHXPKVWWREHU-YVXTWPRQSA-N 493.648 3.888 0 1 JHAF Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC(F)F)CC3)cccc2n1 40891807 BILQJDKHRSUCQZ-UHFFFAOYSA-N 466.532 3.898 0 1 JHAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3nc4cc(Cl)ccc4o3)CC2)c2ccccc21 45286941 IMGIFCKAGVOILR-UHFFFAOYSA-N 460.943 3.827 0 1 JHAF Nc1nc(N[C@@H](c2ccc3ccccc3c2)C(F)(F)F)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1 45317175 PBPZTYJTIDVGLQ-OALUTQOASA-N 482.466 3.944 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2CCN3c2ncc3ccc(F)cc3n2)c1 53293727 DVESWXHEJYNRLH-PMACEKPBSA-N 457.513 3.542 0 1 JHAF COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccnc2)cc1 71330815 OGJORPHKCUQQGQ-UKILVPOCSA-N 475.589 3.796 0 1 JHAF COc1ccccc1C(=O)N1[C@H](C(C)C)COc2cc(Br)ccc2S1(=O)=O 72104668 KZUNDDYYZZWIJS-HNNXBMFYSA-N 454.342 3.706 0 1 JHAF CCCCOC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82069205 ZKXRIYRVZMYZHQ-NRFANRHFSA-N 464.518 3.878 0 1 JHAF O=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95677374 QIJBHKKZJCMHEO-YTFSRNRJSA-N 469.973 3.643 0 1 JHAF COc1ccccc1CN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H]1C 95693258 ZMJDYVBEASXUEV-UDCNLSRBSA-N 483.609 3.660 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccccc3)c2O[C@@H]1CN(C)CC1CC1 95834250 ZLXXAXIPEZQCHF-XLNZFTOWSA-N 480.609 3.893 0 1 JHAF CNC[C@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95857245 XNIDTZXWZJJKTK-DPOKWSEZSA-N 476.577 3.923 0 1 JHAF CCCNC(=O)N1CC2(CCN(Cc3cccnc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95865774 PLPTXHNGMBOPHL-DEOSSOPVSA-N 491.636 3.584 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 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CN1C(=O)[C@H](NC(=O)c2ccccc2I)N=C(c2ccccc2)c2ccccc21 26378975 AXVHDVOFVUKUNK-NRFANRHFSA-N 495.320 3.861 0 1 JHAF COc1cccc(-c2c3n(c(=O)n(C[C@@H](N)c4ccccc4)c2=O)[C@@H](c2ccccc2)CO3)c1F 28135299 UHWFKVBMPMUNLY-NHCUHLMSSA-N 473.504 3.507 0 1 JHAF COc1c(N2CCc3sc(C(=O)O)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 28821935 PKPWPKXXEQSGLJ-UHFFFAOYSA-N 458.467 3.505 0 1 JHAF CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)c(OC)c3)c(=O)[nH]c12 33971703 XYVCOUHLXZBTBD-UHFFFAOYSA-N 454.523 3.792 0 1 JHAF Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1 34037880 AKNWXVJEVORFRQ-UHFFFAOYSA-N 482.934 3.699 0 1 JHAF NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(NC(=O)Cc4cccs4)cc3)n2)cc1 34643273 MZUCCTLUJWKQJY-UHFFFAOYSA-N 465.560 3.777 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82198456 LPRLSCHTWTZLNN-BHWQCOLDSA-N 480.605 3.735 0 1 JHAF CC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C 95678602 SZJJHZGBIZRROX-HHJKRLRDSA-N 477.605 3.682 0 1 JHAF O=C1C(=O)N(Cc2cn([C@@H]3C(=O)N(C4CCCCC4)[C@@H]3/C=C/c3ccccc3)nn2)c2ccccc21 96904695 AWVMAUPFLATCQZ-ULYWAXSHSA-N 481.556 3.806 0 1 JHAF NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(F)c1 96916692 LOAOSOPCDWHXJF-UHFFFAOYSA-N 458.081 3.887 0 1 JHAF Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(C)n3n2)c1 147379075 DFNQVMYKQXNBSK-NRFANRHFSA-N 455.584 3.702 0 1 JHAF NC(=O)c1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccn12 148272516 JBEYTVKTNHFEKV-KRWDZBQOSA-N 475.427 3.572 0 1 JHAF CC(=O)N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 199684585 IKTMTGFFGGSCKF-LOSJGSFVSA-N 491.053 3.825 0 1 JHAF CCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(C(C)C)no3)n2)CC1 203008758 MTFFFWCBDMEUEZ-UHFFFAOYSA-N 451.579 3.686 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1 299883211 QYFZFQWCJSXFGH-LSWJPFSZSA-N 455.942 3.568 0 1 JHAF O=C(NCCNC(=O)c1ccc(OC2[C@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)cc1)Nc1ccccc1 473112552 FFFSXZNDIJPPFO-XHBXXDGWSA-N 477.561 3.896 0 1 JHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(F)c(Br)cc3[nH]2)cc1 586947042 RKFIPQDFDNDSLJ-LBPRGKRZSA-N 454.321 3.589 0 1 JHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(F)c(F)c(Br)cc3[nH]2)cc1 586947459 ZJAOAGXCHMWFDX-LLVKDONJSA-N 472.311 3.728 0 1 JHAF O=[S@@](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(c1ccccc1)c1ccccc1 586961783 XRQFWFQUDDSOQA-XIFFEERXSA-N 495.626 3.622 0 1 JHAF O=C(CCc1nc2c(Cl)c(Br)cnc2[nH]1)Nc1nnc(-c2ccncc2)s1 587023490 CXBLVXRDRGDQIS-UHFFFAOYSA-N 464.736 3.859 0 1 JHAF Cc1nn(C)cc1[C@@]1(CCN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342825 PZLIBVRWIYQTLP-AZGAKELHSA-N 465.525 3.550 0 1 JHAF COC(=O)[C@@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587586795 JTAHGJAFLMTGKH-MUEKUWCCSA-N 469.490 3.665 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805695 HDGNMLCEJXAZOR-ZLOXQWCVSA-N 494.357 3.906 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H](c2cc(F)cnc2NC(=O)C(C)(C)C)c2scnc2C[C@@H]1C(=O)O 963156342 ZYVKTMBQDBRMHV-CABCVRRESA-N 478.546 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Cn1ncc(NC(=O)c2nc(-c3cccc(Cl)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216890532 BXAXIWAXJXEWFW-BZPMIXESSA-N 482.944 3.688 0 1 JHAF CC(C)C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1 220861494 UYRVDGVWUDXBAW-KRWDZBQOSA-N 493.934 3.599 0 1 JHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(C)(=O)=O)cc3[nH]2)C[C@@H](C)O1 586969864 PGGWENAZCBWDKJ-GASCZTMLSA-N 483.619 3.816 0 1 JHAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(Br)cnc2[nH]1)c1ccc(F)cc1 587169695 HUAZRXAIAZQLLS-KRWDZBQOSA-N 461.316 3.927 0 1 JHAF COC(=O)c1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2n1 587219309 NYOZXNWCLDNBDQ-KRWDZBQOSA-N 468.510 3.834 0 1 JHAF O=C1c2ccc(O)cc2O[C@](c2ccc(Br)s2)(C(O)O)[C@@H]1c1ccc(F)cc1 587377233 QZFLVROJENAFFB-XLIONFOSSA-N 465.296 3.920 0 1 JHAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Br)c1OCC(=O)N(C)C 587414348 URZZSQWRCKNJSA-IVZQSRNASA-N 490.350 3.812 0 1 JHAF COc1cc2c3c(c1)O[C@@](c1c[nH]c(C(=O)NCCO)c1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587421200 UDINRGRFBDIPOM-XDHUDOTRSA-N 487.339 3.743 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c1=O)CC2=O 587484325 NRVARLSWTMMYTR-YVHKJVDXSA-N 477.561 3.981 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584637 ZQWDHCLJMIWVQJ-ADLZZSLISA-N 483.517 3.913 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808606 NZNCMEMJCNFFFK-LAJNKCICSA-N 450.304 3.507 0 1 JHAF CCOC(=O)COc1cc2c(cc1[C@@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)OCO2 587832733 CGUYQPQNTRCPNK-WSVYEEACSA-N 466.303 3.882 0 1 JHAF CC(=O)c1ccc2c(c1)[C@@H](c1cc(O)c3oc(N)nc3c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962617948 DEDTXTYFYDKYLE-PKOBYXMFSA-N 467.478 3.654 0 1 JHAF CC(C)C[C@]1(c2c[nH]c(C(=O)NCCCN(C)C)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962769590 SGSAGCVGJFMYFY-GBXCKJPGSA-N 478.559 3.632 0 1 JHAF COc1cc2c(cc1OC)[C@]1(C[C@@H]2N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963412636 FBPDKQGBBSHDKZ-HKLKAILGSA-N 497.551 3.984 0 1 JHAF C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)cs2)CO1 1772582600 WKQPDCHFDUEQDH-DBQHQPDYSA-N 462.935 3.532 0 1 JHAF CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCCC(=O)OC(C)(C)C 1772621166 RVFQCXZVGCGLSP-NRFANRHFSA-N 476.614 3.500 0 1 JHAF CS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCc2ccccc2)cc1 1857601823 FCFJQVYFUTVFOL-RUZDIDTESA-N 489.597 3.870 0 1 JHAF CS(=O)(=O)c1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1 1857760226 DOQIAUOAJLSPND-UHFFFAOYSA-N 480.496 3.772 0 1 JHAF COc1cc(OC)c(I)c(OC(=O)C=Cc2ccc(OC)c(O)c2)c1 2356283872 FDLOHSOEDTVSKR-UHFFFAOYSA-N 456.232 3.641 0 1 JHAF CC(=O)O[C@@H]1C=C[C@H](C)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231 2356445732 LUBWRLOYGODWRL-ZLHJQGMOSA-N 491.628 3.946 0 1 JHAF CC(=O)O[C@H](C)C=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@@H]2CC(C)=CC(=O)O2)O[C@@H]1C 2356483908 CDYGVGCTHMNLJY-MCIGMTSASA-N 459.583 3.947 0 1 JHAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356805356 VHCYJFKVLONIKQ-GKVMGPGLSA-N 450.660 3.704 0 1 JHAF COc1ccccc1NC(=O)C1=CC2=N[C@H](c3ccc4c(c3)OCO4)C[C@H](C(F)(F)F)N2N1 104008436 RCZMQMZEKPLUMZ-IFXJQAMLSA-N 460.412 3.541 0 3 JHAF CCOc1cc2nc(=S)n(Cc3ccc(C(=O)NCC(OC)OC)cc3)c(O)c2cc1OCC 253496909 ZNLTZAAQNBHAGJ-UHFFFAOYSA-N 487.578 3.666 0 3 JHAF CCCOc1ccc([C@H]2CN3C(=O)CN(CCOC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2127279 BBGZBKMAMXUSDA-PIIWDFAUSA-N 491.588 3.643 0 1 JHAF biogenic COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 2491751 UFIXKENBSOVOON-XMMPIXPASA-N 483.584 3.587 0 1 JHAF COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@H]1O 6716820 XPQNJJQQAZIHMI-XJUOHMSHSA-N 458.946 3.524 0 1 JHAF O=C1CCc2cc(S(=O)(=O)N[C@@H](C(=O)Nc3ccc(F)cc3F)c3ccccc3)ccc2N1 9610551 SVQHBQYKZRYTPS-JOCHJYFZSA-N 471.485 3.508 0 1 JHAF O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCN(C[C@H]2COc3ccc(F)cc3O2)CC1 27897239 IXSSECMHELRRCG-INIZCTEOSA-N 451.420 3.964 0 1 JHAF COc1cccc(-c2cc([C@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1 36242969 ZINRKMQKYFVMPO-KRWDZBQOSA-N 474.473 3.538 0 1 JHAF COc1ccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 38147494 ZYEFPZVKGCDVEY-DPZBCOQUSA-N 452.570 3.960 0 1 JHAF C[C@@H]1NCCn2cc(-c3nc4c(cc3F)C(=O)[C@H](C(=O)O)CN4c3ccc(F)cc3F)cc21 45288910 HMVSWAMXNUMRIZ-XHDPSFHLSA-N 456.424 3.667 0 1 JHAF CCOc1ccc(C(=O)NCCNC(=O)c2cn(C3CCCCC3)nc2C(F)(F)F)cc1 49071768 GADKCLLVIQHXON-UHFFFAOYSA-N 452.477 3.966 0 1 JHAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)nc2n1C1CCCC1 68201480 SGBLGMZZKLPXCW-UHFFFAOYSA-N 476.629 3.917 0 1 JHAF N[C@@H]1C[C@H]1c1cccc(OCCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1 72173585 BVNMLBBFZSMIPV-NXCFDTQHSA-N 457.574 3.775 0 1 JHAF CCCCCNc1nc(Nc2cc(Cl)ccc2C)nc(N2CCN(CCN(C)C)CC2)n1 73224443 BNPFOGKPPROPQC-UHFFFAOYSA-N 461.058 3.863 0 1 JHAF Cn1ncc2c3c(CCN4CCC(NCc5cc6c(cn5)OCC6)CC4)c(Cl)cnc3ccc21 84835277 LUIGKXMBFQFWNP-UHFFFAOYSA-N 477.012 3.902 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)NC[C@H]1C 95687826 YVMZISKIILHRSJ-MCFFVMPBSA-N 458.534 3.563 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CN(CC2CC2)C1 95865387 YUOSGYNCYRJFDR-DEOSSOPVSA-N 461.606 3.708 0 1 JHAF CCOC(=O)c1nc(N)sc1Sc1nc2cc(OC)c(OC)cc2c(=O)n1-c1ccccc1 96258059 ONXHLHQJGISYDJ-UHFFFAOYSA-N 484.559 3.770 0 1 JHAF NS(=O)(=O)c1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 96905485 QANGVWSVBMPVJM-UHFFFAOYSA-N 454.118 3.744 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cncnc4)cc23)c1F 113507444 PDZUTJYMOJFETL-UHFFFAOYSA-N 457.462 3.681 0 1 JHAF C[C@@H]1CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@@H]2[C@@H]3C[C@@H]4C[C@@]12C[C@@]4(C)O3 169293797 SGVMATNPYFJZIR-YBNBGPJDSA-N 457.523 3.704 0 1 JHAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Cc1ccc(Cl)cc1 169353760 BVPVUSPPHFLKMI-SKPFHBQLSA-N 454.954 3.789 0 1 JHAF C[C@H](CO)NC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 169706894 NRMCNHRZOLZAMB-QGZVFWFLSA-N 487.612 3.567 0 1 JHAF O=C(Nc1ccccc1-c1cnco1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724929 GVQDVGRHSIGEEU-QUCCMNQESA-N 457.490 3.787 0 1 JHAF O=C(c1ccc(OC(F)F)cc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 221043925 SDIJXIDQYRUFBE-GLQYFDAESA-N 495.412 3.535 0 1 JHAF CCCOc1cc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c2cc1Br 586937745 NGYYFUUVWLEREF-BLVKFPJESA-N 498.399 3.523 0 1 JHAF O=S(=O)(NCCc1nc2ccc(Br)nc2[nH]1)c1c(Cl)cccc1Cl 586943415 VTQWDXIQNWOJDP-UHFFFAOYSA-N 450.145 3.548 0 1 JHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(Br)c(F)c2[nH]1 586965391 PIBVDSZOEOUKHE-UHFFFAOYSA-N 450.341 3.921 0 1 JHAF CCOc1cc(/C=C\c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc(Br)c1OC 586977333 FJXSBVAYBCOFIZ-FPLPWBNLSA-N 452.330 3.551 0 1 JHAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(Cc3csc4nccn34)nc1-2 587040409 KXQOCVJTAMWINK-UHFFFAOYSA-N 496.535 3.786 0 1 JHAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(I)cnc2[nH]1 587112928 LVEBVWQMFDWMJU-MRXNPFEDSA-N 474.224 3.981 0 1 JHAF COc1cc(-c2nc3c(Cl)c(Br)cnc3[nH]2)ccc1OCC(=O)NC(C)C 587219564 CXYIGAMWJUJWHO-UHFFFAOYSA-N 453.724 3.953 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c1=O)CC2=O 587484320 NRVARLSWTMMYTR-HOIFWPIMSA-N 477.561 3.981 0 1 JHAF COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@]1(c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587526381 QYFJJDLPBAATKG-IGKIAQTJSA-N 460.530 3.863 0 1 JHAF CCc1nnc2n1C[C@@H](C(=O)n1nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c1=O)CC2 587667106 GXRHNQFWZQCYHX-KRWDZBQOSA-N 486.576 3.672 0 1 JHAF CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769084 NAGJLMDDOJTKIP-PSLXWICFSA-N 474.374 3.581 0 1 JHAF O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccc(N3CCOCC3)nn2)cc1 653764960 BLAYBUOKKSDJFI-UHFFFAOYSA-N 483.528 3.633 0 1 JHAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(CCOc4ncc(Br)cc43)N12 962667147 NGVOUUKHYMLPDQ-YADHBBJMSA-N 454.324 3.517 0 1 JHAF Cc1c2c(nn1C)[C@](c1cccc(CN3CCCCC3)c1)(c1ccc(F)cc1F)N[C@H](C(=O)O)C2 962705879 FXZUFWNMYMHGNS-IGKIAQTJSA-N 480.559 3.883 0 1 JHAF 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JHAF CC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)CC1 299849763 UKIBQUCRXNUREB-OSTZGAJYSA-N 475.626 3.759 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299875620 DFGZEGFWVCDFHF-HFPSYUQMSA-N 470.566 3.718 0 1 JHAF 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 504581054 MFEBZGVGGHPYMT-PGSZWAPMSA-N 460.014 3.908 0 1 JHAF biogenic COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(OCc4ccccc4)c3[nH]2)[C@@H](C)O)cc1 586934302 FNHCJGOYVKJALH-OPAMFIHVSA-N 467.547 3.551 0 1 JHAF O=S(=O)(NCCc1nc2ccc(Cl)nc2[nH]1)c1cc(Br)ccc1Br 586943045 MXDUEOYPZUUFPT-UHFFFAOYSA-N 494.596 3.657 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(Br)cnc(Cl)c2[nH]1 586945037 BSSQAYBVUMXJSQ-NSHDSACASA-N 485.791 3.807 0 1 JHAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587571714 PBHMVRPLLQXQOI-HFZDXXHNSA-N 490.443 3.588 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](N)Cc3ccc(O)cc3)c(=O)c3ccccc23)c(O)c1 587665122 MOIQWEKSVAQBAJ-QHCPKHFHSA-N 472.545 3.531 0 1 JHAF CN1CC[C@H](N(C)CC2CCN(c3ncnc4sc(C(=O)N(C)C)c(-c5ccccc5)c34)CC2)C1 653667751 URAWCBPFFMSGMN-NRFANRHFSA-N 492.693 3.912 0 1 JHAF C[C@@]1(/C=C(\NNC(N)=S)c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953722 KIAUXDUGDHNKSB-PZHBDVNGSA-N 476.568 3.951 0 1 JHAF CCOC(=O)c1c(N)oc(C)c1[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189517 WYDYRRLUSFZPHS-ORAYPTAESA-N 460.836 3.882 0 1 JHAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)cn(Cc2cccs2)c1=O 1857602639 WYAOFZNKDWHKPL-JULDFFDYSA-N 493.564 3.759 0 1 JHAF Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)[C@H](C(=O)O)C2)c1 1857636818 GFCNJILOIOHVJK-KRWDZBQOSA-N 452.502 3.685 0 1 JHAF C[C@H](CCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356345417 QHLYWGFFZVVDPY-LSJKLMFJSA-N 491.581 3.770 0 1 JHAF 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3.875 0 1 JHAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 95891716 HOJLAZVRQXMLAS-HFSMHLIXSA-N 487.940 3.928 0 1 JHAF COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)N[C@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O 101314557 WYTCMUVGVBDDKB-UKWMHNODSA-N 470.525 3.520 0 1 JHAF C[C@H](c1ccc(F)cc1)[C@@H](C)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12 169701221 DNPXDDFEIYVAMY-RBUKOAKNSA-N 495.595 3.967 0 1 JHAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCCCC1 211039184 DDWIMXPIGZMOPL-DQLWACAZSA-N 498.574 3.660 0 1 JHAF COc1ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2n1 586926068 LJAJJDNXVJVGKO-UHFFFAOYSA-N 472.567 3.807 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc5ccccc5cc4[nH]3)cccc12 586935233 KSBSZMYQPKWCIT-JOCHJYFZSA-N 487.585 3.830 0 1 JHAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(S(=O)(=O)O)ccc4[nH]3)cc2)c1C(F)(F)F 587115283 RGPUVBDXRWURFE-UHFFFAOYSA-N 480.424 3.858 0 1 JHAF 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475.537 3.867 0 1 JHAF C[C@]12CC[C@@H](OC(=O)NC3CCCCC3)[C@](C)(CO)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1ccco1 2356322625 TUHVBXCVHSLOPL-MVBHDGGJSA-N 490.641 3.899 0 1 JHAF C[C@@H]1C2=CC(=O)OC2=C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)c1ccccc1)[C@]1(O)C(C)(C)CCC[C@]21C 2356566919 ZOMRETXXEMAKTL-FRAUJBMCSA-N 452.547 3.783 0 1 JHAF CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNC(=O)NCc3ccccc3)n(C)n2)cc1 2356835924 KVLUZHHTXPAFKB-ZKMPZPQNSA-N 472.637 3.830 0 1 JHAF Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)CC1(CC(=O)O)CCCC1 2356846599 OOQQZCPVFCTMSU-FHWLQOOXSA-N 470.639 3.868 0 1 JHAF CC1=C[C@H](CNC(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356862715 NPYJJUDRWDVSPV-JIMJEQGWSA-N 475.657 3.968 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61897014 UWENAOJXPIHWHD-IBGZPJMESA-N 487.430 3.973 0 3 JHAF O=c1[nH]c2ccccc2n1C1CCN([C@H](c2ccccc2)c2nnnn2Cc2ccccc2)CC1 72137911 RSVIIHNJYFISID-RUZDIDTESA-N 465.561 3.791 0 3 JHAF 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0 1 JHAF C#CCCC(=O)/N=c1/[nH]c2ccc(C(=O)c3ccccc3C(=O)Nc3ccc(F)cc3)cc2[nH]1 59049586 SCUABOYBDYATEF-UHFFFAOYSA-N 454.461 3.959 0 1 JHAF COc1cccc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@H]3C2)c1 72178854 YAZQRROKGKZZDY-YFNKSVMNSA-N 497.555 3.794 0 1 JHAF CC(C)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82082369 PSGRPDHEMYBFHY-JOCHJYFZSA-N 466.607 3.938 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@@H](C)NC[C@@H]1C 95687469 XXRTVYZBLVRFRW-KIMHZCHSSA-N 476.524 3.702 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)NC[C@H]1C 95692591 BTAIGOZCFZRKBT-MCFFVMPBSA-N 458.534 3.563 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2 95703573 KNEFQEIUBZRATN-KYTVRQNUSA-N 490.604 3.504 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccc(F)c1)CC31CCN(C(C)=O)CC1 95867568 KMOMJLPASCAXGN-QHCPKHFHSA-N 451.542 3.745 0 1 JHAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N4CCCCC4)O[C@H](CO)[C@H]2O3)cc1 95899832 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O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1 1857534091 DCLSCGPJFHMCEP-UHFFFAOYSA-N 478.618 3.762 0 1 JHAF Cc1c(C(=O)N2CCC(c3nc(-c4cccnc4)cs3)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857592862 WDDFORBAGMTWKN-UHFFFAOYSA-N 487.589 3.703 0 1 JHAF NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)o1 1857647654 PTIANDTXNSPAKN-UHFFFAOYSA-N 499.449 3.990 0 1 JHAF COCCN[C@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2[C@@H](c2cccc(OC)c2)C1 2356308821 BKDIFBOIZNFBKT-FUJBWUKOSA-N 463.578 3.757 0 1 JHAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[N@]2[C@H]3C=C[C@@]14CC[C@@H]1C[C@@H]5C[C@H](O)C6(CCCC6)[C@@H]5N[C@H]1[C@H]4[C@]32O 2356368789 OJUUBNUQDFUPFZ-XYKHUOEUSA-N 474.645 3.612 0 1 JHAF COC(=O)[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356817830 DNRPEPTUACADRG-NNCKIBRWSA-N 480.686 3.536 0 1 JHAF O=C1CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)CO1 34128760 OBYVYGBKVWLLAJ-LLFAZODMSA-N 492.616 3.935 0 3 JHAF CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N2CCc3ccccc3C2)cc1 36388156 ZZLDTUCWTXSTMH-UHFFFAOYSA-N 489.576 3.563 0 3 JHAF CC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 771167 DAZNBSLQVGRZIO-DNQXCXABSA-N 495.595 3.918 0 1 JHAF Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2)c1C 13298068 ABGKZMLRHLADIO-YQXZIBMNSA-N 455.558 3.577 0 1 JHAF CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1NS(C)(=O)=O 13832863 VSMVTWJLIXGKTO-UHFFFAOYSA-N 463.567 3.717 0 1 JHAF C[C@H](NC(=O)Cc1ccccc1Br)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 28089796 VETICZWHDKLSQW-JXFKEZNVSA-N 489.410 3.566 0 1 JHAF O=C1CC[C@](c2ccc(C(=O)O)cc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 40972734 UPVYFHOSLXYKOX-DEOSSOPVSA-N 485.378 3.734 0 1 JHAF COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(NCc4ccc(F)cc4)n3)CC2)c1 45196411 MTVOAGMGVOKANA-UHFFFAOYSA-N 478.528 3.805 0 1 JHAF Cc1ccc2[nH]c(C(=O)NCCOCCOCCNC(=O)c3cc4cc(Cl)ccc4[nH]3)cc2c1 70719629 AHZZVJKLSGUIDM-UHFFFAOYSA-N 482.968 3.804 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)NCc3ccccc3Cl)c(-c3ccc(F)cc3)n2)CC1 82140955 ZRXAJUATLXAXJA-UHFFFAOYSA-N 467.932 3.535 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C 82208666 WPPZDSLQRQYILT-JAXLGGSGSA-N 477.671 3.507 0 1 JHAF CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2ccco2)cc1 82214339 NZIHBCMRZLGUIT-JWQCQUIFSA-N 492.572 3.846 0 1 JHAF COc1ccc2cc3[n+](cc2c1OCC(=O)NCc1ccccc1)CCc1cc2c(cc1-3)OCO2 84618235 XQEZAXLKTAVURI-UHFFFAOYSA-O 469.517 3.783 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C 95680834 ODKKPEHESSSRSO-FHAGJXEFSA-N 497.640 3.618 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C 95692614 LPOPNFSKLDAMKV-MRUHUIDDSA-N 485.547 3.794 0 1 JHAF CCn1nc(-c2ccccc2)c2cc(C(=O)N[C@@H](C)CN3CCN(c4ncccn4)CC3)sc21 96900083 QQNPMGDBNUSVCE-SFHVURJKSA-N 475.622 3.515 0 1 JHAF Cc1ccc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)cn1 116185193 GVKNRMRXEWKCGC-LJQANCHMSA-N 456.441 3.722 0 1 JHAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cccc2sccc12)C(C)C 144816842 RSDRESUMVABCOP-GMWOSMDTSA-N 478.618 3.672 0 1 JHAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1 146196773 BFGIWJCXRSZXEX-UHFFFAOYSA-N 456.467 3.821 0 1 JHAF Cc1ccc(C(=O)NC2CCCCC2)cc1Nc1ncnc2cnc(N3CCCN(C)CC3)nc12 148175723 CZZZYPADJDYWHV-UHFFFAOYSA-N 474.613 3.676 0 1 JHAF O=C(Nc1ccc(C(F)(F)F)nc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168530851 GWSBPFYNFWQXBZ-KOUHRCEDSA-N 476.543 3.860 0 1 JHAF Cc1cccc(S[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Cl)cc4F)CC3)C2)n1 211092423 QJDQOERXXLNYJC-AEFFLSMTSA-N 499.999 3.543 0 1 JHAF CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]213 238752327 VFEKKHXLJKMKBO-BWPNLDSUSA-N 491.628 3.946 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)nc2c1 587163687 NNWFWGPQALTKDG-UHFFFAOYSA-N 459.275 3.529 0 1 JHAF Cc1cncc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c12 587177048 MGZLGCPIRBCXGN-BETUJISGSA-N 479.535 3.630 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc1)O2 587409693 NSXFIKSOJNUXGU-XMMPIXPASA-N 466.515 3.957 0 1 JHAF COc1cc2c3c(c1)O[C@](c1ccc4c(c1)OCO4)([C@H](O)c1ccc4c(c1)OCO4)[C@@H](C2)C3=O 587451572 IGWXBVOBXIGBNZ-ZCXSQJBPSA-N 460.438 3.529 0 1 JHAF CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532050 MLYYUWDOPUCHBH-VWLOTQADSA-N 471.575 3.630 0 1 JHAF O=C(CN1CCN(Cc2ccccc2)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587662050 WWGUTYVKWNZPNS-UHFFFAOYSA-N 456.521 3.661 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(I)ncn2C)N1 587730621 GRDKJELVNFSBQC-JVXZTZIISA-N 450.093 3.550 0 1 JHAF COc1cc(N)c([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 653691130 ZMAWUIBVFAKBNR-VWNXMTODSA-N 466.490 3.544 0 1 JHAF CCCNC(=O)C1CCN(C(=O)c2c(CO)c3sccc3n2Cc2ccc(OC)cc2)CC1 653784807 LTNNLESLZKDUTO-UHFFFAOYSA-N 469.607 3.630 0 1 JHAF Cc1ccnc2c1CCN[C@@]21C=CN(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]1Cc1ccccc1 963064719 CGSNLANATNBOEZ-NEKDWFFYSA-N 453.542 3.875 0 1 JHAF COc1cncc(OC)c1[C@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963067762 RTCHWKHGLHEGFU-XFAGBWLFSA-N 497.548 3.667 0 1 JHAF Cn1ncc([C@H]2c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963187061 LCYBDLXAELPCJS-LADGPHEKSA-N 470.485 3.758 0 1 JHAF COc1cc(/C=C/C(=O)N[C@@H](NC(=S)Nc2ccccc2C)C2CC2)cc(OC)c1OC 1772589654 GNVDJHYRQJCHER-SRLUVNLFSA-N 455.580 3.873 0 1 JHAF COc1ccccc1N1CCN(C[C@H]2CN(CCNc3ccnc4cc(Cl)ccc34)C(=O)O2)CC1 1857754591 KGWPXKZVBRUSEH-FQEVSTJZSA-N 496.011 3.952 0 1 JHAF CC(=O)O[C@@H]1C=C(COC(=O)C[C@](C)(O)CC(=O)O)CCC=C(C)CC[C@@H]2[C@@H]1CC[C@@H]2C(C)(C)O 2356389294 PQMCTZNOWSKAGI-DHADCPQOSA-N 494.625 3.937 0 1 JHAF COc1cc2[nH]cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)c(=O)c2cc1OC 2356764528 OJSGVMBSSVKZEK-ILGRESSZSA-N 463.578 3.581 0 1 JHAF CCN(CC)C(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841642 IAEKXQBVMAKSHL-IGDHQNPBSA-N 472.655 3.956 0 1 JHAF biogenic CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4055492 TVBUMBYTMRZZQZ-LADGPHEKSA-N 469.969 3.959 0 1 JHAF O=C(O)CSc1c2c(nc3cc(C(=O)N4CCN(C5CCCCC5)CC4)ccc13)CCC2 20331165 PGXWNWSHSYFNJE-UHFFFAOYSA-N 453.608 3.991 0 1 JHAF Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 36216194 WVYNHNGKKPVPMO-BDYUSTAISA-N 493.611 3.988 0 1 JHAF COC(=O)[C@@H](NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1)c1ccc(OC)cc1 45318426 HCTPVJAOEQNOKN-NRFANRHFSA-N 467.503 3.824 0 1 JHAF COC(=O)c1ccc2c(c1)c1c(n2CCCNS(=O)(=O)c2cc(F)cc(F)c2)CCCC1 73167348 KCUSBSLBAVTMPD-UHFFFAOYSA-N 462.518 3.954 0 1 JHAF CCOc1ccc(CCNc2ncc(C(=O)N3CCOCC3)c(-c3ccccc3F)n2)cc1OC 82151272 GVXDFPFUIWYKNL-UHFFFAOYSA-N 480.540 3.817 0 1 JHAF COc1ccccc1CN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H]1C 95687336 ZUNFVDQFBBFBKV-UDCNLSRBSA-N 483.609 3.660 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(CC1CCCCC1)CC31CN(C(=O)C2CCOCC2)C1 95867626 WAYFAYLWZGJUBM-XMMPIXPASA-N 481.637 3.612 0 1 JHAF COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C5=CCCC5)cc4)[C@H]3C2)cc1 95874816 DELNGUYUBPNGNY-ZONZVBGPSA-N 482.646 3.876 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 95888678 SDSAGCWMRFKOFQ-LSWJPFSZSA-N 471.598 3.502 0 1 JHAF CCn1ncc2c(N3C[C@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN)cc4)cc3)nc21 101300269 ODSKIIXTBSXLGG-FGZHOGPDSA-N 498.591 3.984 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cccc3ccccc23)CC1 104215639 WUGHDFPJGWGXOJ-XRKRLSELSA-N 499.659 3.751 0 1 JHAF O=C(Nc1ccccc1OC(F)(F)F)Nc1ccc(Cl)c(S(=O)(=O)C[C@H]2CCNC2)c1O 115477496 UCTMKTXPZVSONA-NSHDSACASA-N 493.891 3.971 0 1 JHAF O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@@H]1CCOc2cc(C(F)(F)F)ccc21 144448960 LDNSRVPJJGNLDF-MRXNPFEDSA-N 450.417 3.691 0 1 JHAF CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cn[nH]c5)s4)c3)sc2C1 167964113 UOMWJXFLQYIMLU-UHFFFAOYSA-N 478.603 3.765 0 1 JHAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N3CCC(N4CCCC4=O)CC3)[nH]c12 222322637 SGPXJUXFSIHBMC-UHFFFAOYSA-N 498.591 3.637 0 1 JHAF O=C(Nc1ccc(F)cn1)c1ccc([S@](=O)Cc2cc(OC(F)(F)F)ccc2O)nc1 261071483 ADGKVDMZEPMSEV-WJOKGBTCSA-N 455.389 3.780 0 1 JHAF C[C@@H]1[C@H](NC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C 299884229 SRMFJZXCZQZSER-PHKWEXSMSA-N 468.642 3.844 0 1 JHAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 504651103 ZGWLOBCQHKCSSG-YXFRCJLQSA-N 450.579 3.767 0 1 JHAF biogenic CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc5c(c4[nH]3)CCCC5)cccc12 586934315 FRTIKBBBCINAMC-OAQYLSRUSA-N 491.617 3.556 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc2c1 586955567 REAHVEDBEQJMEN-UHFFFAOYSA-N 492.395 3.989 0 1 JHAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(-n4cnnn4)cc3[nH]2)c1C=O 586968385 QZZHURAMKYCBCW-UHFFFAOYSA-N 464.942 3.850 0 1 JHAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Br)c1OCC(=O)N(C)C 587378630 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CCOC(=O)c1coc([C@H]2c3cc(F)cc4c3C[C@@](C(=O)OCC)(C4)N2C(=O)OC(C)(C)C)n1 962716629 ZKKCQLJNXYBKAM-HOYKHHGWSA-N 474.485 3.731 0 1 JHAF Cc1cc2c(cc1O)[C@H](c1ccc(-c3cnc4ccc(NC5CCOCC5)nn34)cc1)N[C@H](C(=O)O)C2 963529293 WTYGYPVPWNIDLE-CUNXSJBXSA-N 499.571 3.690 0 1 JHAF O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C1CCCCC1)C2 1857566321 PDROCZGGFKWXJS-QHCPKHFHSA-N 453.652 3.588 0 1 JHAF CC(C)(C)Nc1c(-c2ccc(Cl)cc2)nc2c3ncn(CCN4CCOCC4)c3ncn12 1857576034 NCQPRQGKXCMALU-UHFFFAOYSA-N 453.978 3.942 0 1 JHAF Cc1c(C(=O)N2CC[C@@]3(CCCCN3C(=O)OC(C)(C)C)C2)cnn1-c1nc(O)c2sccc2n1 1857600620 WPGSUXRZSVCCIZ-DEOSSOPVSA-N 498.609 3.897 0 1 JHAF Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(C)CC4)cc(Cl)cc32)cc(C)c1F 1857754947 JWZAQUXBYYOGFA-UHFFFAOYSA-N 483.035 3.655 0 1 JHAF CCCC[C@@H](O)[C@H](CC=CCCCCCCCC(=O)OC)OCCOCCOCCOCCO 2356572680 JFYCBRUPNWHIDK-RPBOFIJWSA-N 490.678 3.815 0 1 JHAF O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc(-c2ccccc2)cc1 2356818133 DQRNBBGJBAACAP-UARRHKHWSA-N 475.549 3.773 0 1 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465.561 3.791 0 3 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC 772329 UWQOUQSTERGWGG-QUCCMNQESA-N 476.957 3.592 0 1 JHAF COc1ccc(C2=NN(c3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC 13519227 JBMNQTIIWJVUPM-UXHICEINSA-N 456.502 3.787 0 1 JHAF NCCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4cccc(NC(=O)c5ccccc5)c4)C3=O)cc12 13603484 JQRGFXOHNIOGFA-RUZDIDTESA-N 481.556 3.585 0 1 JHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@@H]3CC[C@]12C 28358357 BYLAPBQVCLRTRM-VSHDFMQUSA-N 471.642 3.571 0 1 JHAF COc1ccccc1CC(=O)NC[C@H](c1ccccc1OC)N1CCN(c2ccccc2)CC1 28523035 TVFLYDDJEYBYQR-RUZDIDTESA-N 459.590 3.926 0 1 JHAF NC(=O)[C@@H](Cc1c[nH]cn1)N(Cc1cccc(Br)c1)Cc1cc(-c2ccccc2)on1 29559089 CEYZTLVBILUAJF-OAQYLSRUSA-N 480.366 3.926 0 1 JHAF Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 35080019 XTVPTIAFWYQSSW-UHFFFAOYSA-N 456.542 3.870 0 1 JHAF in-vivo CCOC(=O)N1CCN(c2nc(NCCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)CC1 82128556 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CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCN)C1=O)c1ccccc1 207794267 MPNJIEHJLOQRCL-SACAOSOOSA-N 472.633 3.671 0 1 JHAF COc1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1 216886826 KPTBMNUTTIWVDG-HLIPFELVSA-N 475.471 3.538 0 1 JHAF CC[C@@H](C)C(=O)O[C@@H]1C[C@@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@@H](C)OC(C)=O)[C@@]12C 255220165 ISTGJAJSYUTWNZ-GVXFEJLYSA-N 494.669 3.755 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)cc2F)C1 299883691 RUFNVTABOHOGMG-OZOXKJRCSA-N 464.324 3.961 0 1 JHAF C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl 584905699 YEUSGXFRXSLYPA-UHFFFAOYSA-N 464.957 4.460 0 1 JHAF in-vitro CN1CCN(c2ccc3nc(C[C@@H]4CC(=O)Oc5cccc(Br)c54)[nH]c3c2)CC1 587002799 HDDXTJCNAOUOEL-CQSZACIVSA-N 455.356 3.713 0 1 JHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccnc(Br)c5[nH]4)nc3n2)cn1 587128387 MLATVQJMEJHEKH-UHFFFAOYSA-N 488.300 3.764 0 1 JHAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 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ODRSGXSVURGUDM-KCWPFWIISA-N 470.529 3.555 0 1 JHAF COC(=O)C[C@@H]1C(=O)[C@H](C)CC[C@]2(C)OC(=O)C(OC)=C(C(C)C)[C@H]2CC=C(C)[C@@H]1OC(C)=O 2356322723 AGENWZPQZJGIGC-STWLHUQKSA-N 478.582 3.921 0 1 JHAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 770662 PYECGUHBQROWMO-HSZRJFAPSA-N 483.584 3.909 0 1 JHAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 4044798 HXKLIASSYMKXEY-GVUKDKGQSA-N 462.594 3.705 0 1 JHAF COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N[C@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O 9598185 WYTCMUVGVBDDKB-PVIBPIFHSA-N 470.525 3.520 0 1 JHAF Cc1cc(OCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c2c(C)c(C)c(=O)oc2c1 15955576 BLEVSQZIXYSZQD-GOSISDBHSA-N 455.532 3.600 0 1 JHAF biogenic Cc1nc(C(=O)N(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C[C@H]2CCCO2)cs1 19300763 XEKRAWRKOJLQLA-OAQYLSRUSA-N 484.597 3.921 0 1 JHAF CCCC[C@@H](O)[C@H](CCC)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 26399151 RBZZOEXGSSEUSS-NMLBUPMWSA-N 457.656 3.513 0 1 JHAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C3C=CC=C[C@@H]3N(C)C(=O)[C@@H]2c2nnn[nH]2)cc1 26574837 JKCBHCHDWISWIV-URXFXBBRSA-N 492.587 3.676 0 1 JHAF CNC(=O)N1CCC[C@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 27994767 VSCLPVCMHBLNNY-NIYFSFCBSA-N 496.055 3.509 0 1 JHAF COc1cc2[nH]c(N3CCC(N4CCC[C@H](O)C4)CC3)n/c(=N\c3ccc(Cl)cc3)c2cc1OC 40954365 AUZUCMHFUOGOFB-FQEVSTJZSA-N 498.027 3.891 0 1 JHAF O=C(c1cnccn1)N1CCN(CCCNc2nnc(-c3ccccc3)c3c2cc2ccccn23)CC1 49067887 UBFOHSDZACWGDX-UHFFFAOYSA-N 492.587 3.600 0 1 JHAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3ccccc3Cl)c(-c3ccccc3F)n2)C1 82152510 HRTWKBZPVSEFEJ-INIZCTEOSA-N 467.932 3.568 0 1 JHAF CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(F)(F)F)C1 82196201 AHWXPEWWKGWEAV-UHFFFAOYSA-N 456.509 3.721 0 1 JHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@@H](NC(C)=O)CC2 88260931 QPFQUKFRKAONTL-RPBOFIJWSA-N 460.615 3.865 0 1 JHAF O=C(NCc1ccc(Br)cc1)[C@H]1c2ccccc2C(=O)N1CCc1ccccn1 95557114 BKVFCMNILFLKCW-OAQYLSRUSA-N 450.336 3.900 0 1 JHAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95755164 KCNSNDYEXGJQPQ-VTJXTGGHSA-N 494.514 3.789 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1Cl)CC31CN(C(=O)C2CC2)C1 95796478 CZCWAHPUBYSOTP-QFIPXVFZSA-N 465.981 3.869 0 1 JHAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95907026 HAXCBELUUVWPRR-ILZDJORESA-N 482.915 3.860 0 1 JHAF CN([C@H]1CC[C@H](CCCCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 101190697 KWDTUWVYRBUKHP-TYKWCNGQSA-N 494.620 3.732 0 1 JHAF CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c3ccccc3nc-2c1O 103061234 CUDRUGSKTMRDJP-UHFFFAOYSA-N 466.563 3.730 0 1 JHAF Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3cncnc3)cc2c1 115832561 YMHMIBRQTUFFNZ-UHFFFAOYSA-N 452.474 3.654 0 1 JHAF C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1F 116740009 CGUREZDGUCCNPM-CQSZACIVSA-N 489.494 3.946 0 1 JHAF C[C@@]1(CF)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(Cl)cc2O1 169704452 MIAQICINTXVLBM-XLIONFOSSA-N 473.929 3.902 0 1 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450.413 3.631 0 1 JHAF CCOC(=O)[C@@]1(c2ccc(OC)cc2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962627495 POEPESGYBBNPNL-WXVAWEFUSA-N 497.544 3.951 0 1 JHAF CCOC(=O)Cn1c(C)cc2c1CCC[C@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962660069 FZGLDDYCTYJUQU-SVBPBHIXSA-N 461.562 3.586 0 1 JHAF CCOC(=O)[C@@]1(c2cc(F)ccc2C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963146434 OENQTNDEOHUJHL-OPAMFIHVSA-N 464.515 3.644 0 1 JHAF COc1ccc2c(c1OC)C1(CCN(CC(=O)OC(C)(C)C)CC1)N(C(=O)c1ccccc1N)CC2 963158813 NXESTEGXTOLPTO-UHFFFAOYSA-N 495.620 3.617 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(C[C@H](C(=O)O)Oc3ccc(F)cc32)N1 963171333 BVHWARHZSOKSTM-CFZJUORYSA-N 459.779 3.576 0 1 JHAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cc(-c4ccccc4)no2)C3=O)ccc2c1COC2=O 1772570972 RWPWIJKKWCFKJJ-DEOSSOPVSA-N 487.556 3.873 0 1 JHAF O=C(Nc1ccc([S@@](=O)C(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1 1772624933 HAXPPAGULHJZJY-UYCLUKJHSA-N 494.470 3.733 0 1 JHAF O=S(=O)(Nc1ccc([C@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccccc1F 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469.973 3.643 0 1 JHAF Cc1nccn1CC(I)=C(I)I 96903330 WEXYSQWYPIHLJK-UHFFFAOYSA-N 499.859 3.666 0 1 JHAF COc1cc(-c2nnc3n2CCC[C@]3(Cc2ccc(F)c(F)c2)C(N)=O)ccc1-c1cnc(C)o1 113196078 WHFFUFGTQVHTKG-VWLOTQADSA-N 479.487 3.955 0 1 JHAF NCCCNS(=O)(=O)CCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114978767 UTGREPLRQLKDPU-XMMPIXPASA-N 492.085 3.686 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C(F)(F)F)cc4)c3)nc2n(CCC)c1=O 115155478 NYHYABVCXYOMRB-UHFFFAOYSA-N 484.482 3.640 0 1 JHAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cc[nH]c3)cc2)[C@H]1c1ccccc1OCCO 169695225 LTYKDRVVAAFCCQ-PKTZIBPZSA-N 460.530 3.941 0 1 JHAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3cccnc3OCCCO)cc2)o1 169696325 WLLHZBMLGAEZOA-PKTZIBPZSA-N 476.529 3.910 0 1 JHAF O=C(O)c1cccc(N=Nc2c(S(=O)(=O)O)ccc3c2C(=O)c2ccccc2C3=O)c1O 263607706 SGZIPXUJJLQYDT-UHFFFAOYSA-N 452.400 3.528 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 299883321 RDBVWYAEUUZFRB-WXFUMESZSA-N 491.588 3.900 0 1 JHAF 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3.961 0 1 JHAF C[C@H](C(=O)O)N1C(=O)[C@]2(c3cc(Br)ccc31)c1c(F)cccc1C[C@H]1CCCN12 963117740 XTQHACZCBGDJNM-SIMDFCGZSA-N 459.315 3.672 0 1 JHAF COc1ccc2c(c1OC)[C@]1(CCN3Cc4ccccc4N[C@H]31)N(C(=O)c1ccccc1N)CC2 963154643 LKARQLPNKNQEJC-IZLXSDGUSA-N 470.573 3.837 0 1 JHAF Cc1ccc(C(=O)C[C@@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1 963732427 SQIFNSYVSHRACK-QEMZJVQQSA-N 486.568 3.597 0 1 JHAF Nc1nc(Cl)nc2c1ncn2[C@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl 1857602358 GVZXIDYHNGQYGV-LBPRGKRZSA-N 450.113 3.857 0 1 JHAF Cc1nc2ccc(-c3ccc(=O)n(CC(N)=O)c3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2)[nH]1 1857606747 AGOSABOMDRCUOR-CQSZACIVSA-N 481.478 3.866 0 1 JHAF COc1ccccc1NC(=O)NC[C@@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@H]1O 2356299467 HUSXEZIUPRHBCP-XQFWAAQXSA-N 455.486 3.762 0 1 JHAF COc1cc2c(cc1OC(C)=O)[C@H]1c3cc(OC(C)=O)c(OC(C)=O)cc3C[C@@H](C2)[C@H]1COC(C)=O 2356404473 OGIHSYGRYIKGNT-NZBDPPQNSA-N 496.512 3.511 0 1 JHAF CCCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6481291 FJEFTBHZJRFWKG-HNNXBMFYSA-N 480.034 3.594 0 3 JHAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCCCC1)C2 95602380 DYZNTBHFFNOWIF-HRFSGMKKSA-N 482.577 3.784 0 3 JHAF O=C(O)Cc1ccccc1OCC[C@H]1Oc2ccccc2N(Cc2ccc3c(c2)OCO3)C1=O 12358470 DHJJYRJNQKTFND-HSZRJFAPSA-N 461.470 3.806 0 1 JHAF O=C1N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1 14907367 YXVAZXDWVZTGGD-VIJSPRBVSA-N 480.649 3.631 0 1 JHAF COc1ccc(C(=O)Nc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CCC(N)=O)cc1 28822302 VYOIHSHYYYZOMA-UHFFFAOYSA-N 477.565 3.577 0 1 JHAF CN1CCN(CCCNc2c(Br)cccc2Nc2ncnc3ccncc23)CC1 29133647 NHFDUEXGKUKCHY-UHFFFAOYSA-N 456.392 3.580 0 1 JHAF Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@H](O)CNC(=O)CO 36480006 ZNZYHCAWXHUQGO-DRMXPCRNSA-N 485.646 3.633 0 1 JHAF CSc1ccc(CN[C@@H]2CCCC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 40428800 WBPSLXPFDYXHRH-NHCUHLMSSA-N 494.583 3.957 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 45302288 VACJDEIFVNAXDQ-VWLOTQADSA-N 486.572 3.530 0 1 JHAF CCCCOc1ccc(-c2ccc(CC[C@](N)(CO)COP(=O)(O)O)cc2)cc1Cl 49055527 HZVGZOQMJPNOFO-NRFANRHFSA-N 457.891 3.918 0 1 JHAF CCN(c1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2cc(OC)c(OC)cc12)C(C)C 49785619 SEYPUJDWMJKNQD-UHFFFAOYSA-N 469.567 3.671 0 1 JHAF COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1 72172285 NJFRMDBEAVUKJH-UHFFFAOYSA-N 455.986 3.794 0 1 JHAF COc1cccc(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F 73294933 RECVUKARQVUVBY-XMMPIXPASA-N 451.452 3.818 0 1 JHAF in-vitro CCCC[C@H](Nc1nc(-c2cc(O)cc(O)c2)cs1)C(=O)NC1CCN(C(=O)OCC)CC1 82194663 KTLONZCQEIKLNM-IBGZPJMESA-N 476.599 3.929 0 1 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCO 82213510 IOAGYIXEBMMPRG-UKVSSRBASA-N 494.632 3.691 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 95735178 DUJQZBWFZFXOJW-XLNZFTOWSA-N 465.594 3.536 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H]1CO2 95893144 BYJFOJVMGKORHN-ODGPQVTHSA-N 497.567 3.651 0 1 JHAF O=C(c1ccc(C(=O)N2C[C@@H]3CC[C@@H](C2)C3N2CCCC2)cc1)N1C[C@@H]2CC[C@@H](C1)C2N1CCCC1 101698617 ABHPHENAXTYOLN-CQJMVLFOSA-N 490.692 3.579 0 1 JHAF O=C(O)CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 103248824 UMRVVSZGGLUUSV-UHFFFAOYSA-N 471.375 3.669 0 1 JHAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)ccc1OCCO 104075633 USSFNZDBOANICH-SBUREZEXSA-N 457.523 3.597 0 1 JHAF COc1cc([C@H]2[C@@H](C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 110755171 VRUAJCSEFBRRHX-VXKWHMMOSA-N 494.931 3.913 0 1 JHAF C[C@](O)(CN1CCN(C2CCCC2)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 149370953 BZUHELFZZKOYDH-QHCPKHFHSA-N 463.550 3.629 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)cc1 169294370 RMMHAMDRTFVCGD-AYJWCTLKSA-N 474.667 3.583 0 1 JHAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cn(C)c(=O)c(N2CCOCC2)n1 220753265 VUCDTBXJRRGGMN-UHFFFAOYSA-N 472.467 3.863 0 1 JHAF CCCC[C@H](OCCOCCOCCOCCO)[C@H](O)C/C=C\CCCCCCCC(=O)OC 238743599 IRAMXDFYUMBDLR-BUXBNBIHSA-N 490.678 3.815 0 1 JHAF CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]213 238787712 VFEKKHXLJKMKBO-VJWREFHXSA-N 491.628 3.946 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586937636 RHPCAGXXSKIABK-SFHVURJKSA-N 460.625 3.654 0 1 JHAF O=S(=O)(c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1)C(F)(F)F 587188106 NTOVWLFBXYCZBM-UHFFFAOYSA-N 492.220 3.776 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587724396 HQVBTQJFFSBUNW-FIKIJFGZSA-N 468.294 3.911 0 1 JHAF COc1cccc(OCc2ccc(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)cc2)c1 587781356 IPBHZUUGBBBNNK-UHFFFAOYSA-N 486.572 3.568 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587832466 BVCMXXZJKLYIAT-YTEVENLXSA-N 478.314 3.617 0 1 JHAF Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(C(=O)O)c5)ccc4=O)c3)nc2)cn1 653695805 MIEFGXCZZGDPPG-UHFFFAOYSA-N 479.500 3.591 0 1 JHAF C[C@@]1(CCc2ccc(OCCC(=O)O)cc2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962629963 GYEUIRMMBJHTRY-JTSKRJEESA-N 467.440 3.886 0 1 JHAF Cc1ccc([C@@]2(c3cccc(CN4CCN(C)CC4)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962904110 BKJZGMLXANAIGZ-WNJJXGMVSA-N 473.592 3.772 0 1 JHAF Cc1cccc2c1[C@@]1(COC[C@@H]1NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963832345 OMJRRTHENSAEEH-UZEJHQAJSA-N 476.570 3.750 0 1 JHAF O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1)c1ccccc1)N1CCOCC1 1772599844 PVMFAWQOSZLUHS-XZOQPEGZSA-N 459.550 3.523 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](C=CCCCc4ccccc4)(CO)C[C@H]4[C@@H](C2)N(C)CC[C@@]341 1857560317 OESAPSZYHHYFTL-UHTUKGRDSA-N 475.629 3.893 0 1 JHAF CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@H]1CCCN1C(=O)c1ccccc1O 2356543939 WMHMGPUINRVYES-KJXAQDMKSA-N 476.614 3.676 0 1 JHAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=S)Nc2ccccc2)CC1 2356826043 HVLKYLPEAYHENZ-ZDXQCDESSA-N 479.694 3.514 0 1 JHAF COc1cc(O)c([C@H](CC(=O)N2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661323 IZRMMIKIEYXOOJ-GOSISDBHSA-N 459.539 3.970 0 3 JHAF CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)N2CCOCC2)cc1 769581 PEIFHBBVNKCSCG-PZJWPPBQSA-N 476.346 3.605 0 1 JHAF COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 776675 HXLGDSFRMITROD-ZEQRLZLVSA-N 493.604 3.745 0 1 JHAF Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)O)ccc43)cnc2n1 3820328 ORMJWSHZQMNLEH-UHFFFAOYSA-N 469.505 3.650 0 1 JHAF in-vitro COc1ccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1OC 13558956 UUKINOITTHKNGO-FQEVSTJZSA-N 484.593 3.653 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1 13740243 FMUKOOMJZFZAGO-LWSSLDFYSA-N 468.594 3.922 0 1 JHAF COc1ccc(C[C@H](COC(C)=O)[C@@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc1OC 14437675 OJKXLUIFUZRGOO-NHCUHLMSSA-N 458.507 3.576 0 1 JHAF biogenic COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(NCc3ccccc3)c2cc1OC 40917590 WMWNZZDWZWBEDL-UHFFFAOYSA-N 473.533 3.815 0 1 JHAF COc1cc([C@@H]2CC(c3cccc(Br)c3)=NN2C(=O)COC(C)=O)cc(OC)c1OC 64373372 QEPVLRFHFDDUJS-SFHVURJKSA-N 491.338 3.716 0 1 JHAF CC(C)(CNC(=O)c1ccoc1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64560365 YSNROTHUHBZNDE-UHFFFAOYSA-N 455.511 3.830 0 1 JHAF O=C(N[C@@H]1CCCCNC1=O)c1ccc(CNC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 82081692 VXVNPAGKNDKFMN-LJQANCHMSA-N 482.993 3.792 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3F)O[C@@H]1CO2 95888148 POEBCKBFWNTCKG-FRGLQRNOSA-N 498.555 3.767 0 1 JHAF COC(CCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC 100636997 SFIPKWJHJWSFQM-OYRHEFFESA-N 459.631 3.693 0 1 JHAF CNc1ccc(-c2nc(=O)n(CC[C@@H]3CC[C@H](C)O3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103131456 FHPFSIJRJJGJIS-KXBFYZLASA-N 485.548 4.000 0 1 JHAF O=C(NC1CCC1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 117717624 IUDVCGMCLFLARO-RUZDIDTESA-N 493.567 3.513 0 1 JHAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CNCC4CC4)c3)nc2n1 145088514 LAOMRFNHRAWXNI-PMACEKPBSA-N 488.636 3.642 0 1 JHAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1 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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CNc1ccc(F)cc1 299834670 SENVBNVPPLQEAK-MHZLTWQESA-N 471.488 3.831 0 1 JHAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586951066 HMGADTZRWQTVAC-UHFFFAOYSA-N 498.011 3.821 0 1 JHAF O=C(O)CCC(=O)NC[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567694 JCWUSKJNFAXHMI-RDGATRHJSA-N 483.423 3.509 0 1 JHAF CCn1c(SCC(=O)n2ncc3ccc(Cl)cc3c2=O)nnc1-c1ccc(OC)cc1 587653598 BWCNUUGRALJOCJ-UHFFFAOYSA-N 455.927 3.769 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(-c3cccnc3Cl)c(=O)nc2O)N1 587703050 FKGMPRFYHGKAOP-WVDJIFEKSA-N 479.737 3.686 0 1 JHAF CCOC(=O)C1CCN(C(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587770661 SMDVTAQWCXGJNR-ASSNKEHSSA-N 455.368 3.529 0 1 JHAF COC(=O)[C@H]1CN([C@H](C)c2nc(O)c3cnn(C4CCCC4)c3n2)C[C@@H]1c1ccc(F)cc1 1772589811 ARKRNBJQTUEONM-XMCHAPAWSA-N 453.518 3.736 0 1 JHAF CCOC(=O)[C@H](C(=O)c1ccc(OC)cc1)[C@@H](NC(C)=O)c1cc(OC)ccc1Br 1857579216 MWAVKGBDYLXJRB-PMACEKPBSA-N 478.339 3.706 0 1 JHAF 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O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(O)cc1)CO2 26009573 NRZYFYQLHOUGLW-AVXVNVJSSA-N 489.565 3.736 0 1 JHAF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCCN1 26266716 WPILYGNITVORGO-RRPNLBNLSA-N 484.644 3.844 0 1 JHAF CN1CCN(C(=N)c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 40895065 BIHPKODXDHXTSD-UHFFFAOYSA-N 476.968 3.812 0 1 JHAF O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCN2CCCCC2)c2ccccc12 43062634 VFODBVGLMLCZMZ-UHFFFAOYSA-N 453.546 3.892 0 1 JHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 43118357 FXIKEQHJAWANRF-ISKFKSNPSA-N 458.942 3.945 0 1 JHAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cnn(C)c4)c3)c3ccccc23)no1 71319392 TZIKFMKFKQMKDH-UHFFFAOYSA-N 489.557 3.799 0 1 JHAF COc1ccccc1N1CCN(CCn2c(O)nc3c(-c4ccc(Cl)cc4)c[nH]c3c2=O)CC1 72113577 JIEOIQKXQCCGQO-UHFFFAOYSA-N 479.968 3.581 0 1 JHAF COc1cc(OC)cc(N(CCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 72317999 MJBNLVZGJYYOOP-NRFANRHFSA-N 488.592 3.642 0 1 JHAF COc1ccc(CNc2nc(N3CCSCC3)nc3cc(OC)c(OC)cc23)cc1OC 82136466 XYRRVJGSIXYBHQ-UHFFFAOYSA-N 456.568 3.830 0 1 JHAF CC(=O)c1cccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccc(F)cc2)c1 82190966 ZNYNDMRIXGASQB-UHFFFAOYSA-N 473.508 3.775 0 1 JHAF O=Cc1ccc([C@@H](C2CCCCC2)[C@@H]2[C@@H]3C=C[C@@H]4N2[C@]4(O)[C@@H]3[C@@H]2CC[C@H]3[C@@H](O)CC[C@H]3N2)cc1 85547736 ATXNMSHRAPSDJX-XOLAVYNNSA-N 462.634 3.612 0 1 JHAF biogenic,in-vitro CC(C)C[C@H](C(N)=O)N(CCCCCCn1ccnc1)S(=O)(=O)c1ccc(Cl)cc1 95552530 QEPCWFWAXNSBLX-HXUWFJFHSA-N 455.024 3.688 0 1 JHAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCCC1)[C@H](C)CO2 95689415 BLKNSIVDUMMEFS-UMEGOILYSA-N 489.657 3.658 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2ccncc2)C[C@H]1C 95689612 SPHXOOCVMGXZSD-GOHWNWGWSA-N 494.636 3.826 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)CC31CN(C(=O)c2ccccn2)C1 95793851 MSIMDBUDOQTQJB-DEOSSOPVSA-N 468.557 3.515 0 1 JHAF 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 95911167 WWSWYXNVCBLWNZ-IKBUNVSOSA-N 458.473 3.560 0 1 JHAF in-vitro O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCOCC2)nc1 96170130 VPZQQDYUBWLJFW-UHFFFAOYSA-N 474.948 3.806 0 1 JHAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)N[C@H](C)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cnccc12 148369978 QKSLLEIDGCQCLX-ZNKWIISNSA-N 482.943 3.898 0 1 JHAF CC(C)[C@@H](NC(=O)[C@@H](C)CNCc1cccc2[nH]ccc12)C(=O)NCc1ccc2c(c1)OCCCO2 148595671 UQCKXNHIHKWQFO-AFMDSPMNSA-N 492.620 3.512 0 1 JHAF CN1CC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)OC1=O 169346009 OKZPAVHGIMWFFD-UHFFFAOYSA-N 456.852 3.941 0 1 JHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](S(=O)(=O)c4ccccc4)[C@@H]3C3CCCCC3)cc2)no1 169696410 XZKAXMFBAOMQCC-JTHBVZDNSA-N 479.558 3.752 0 1 JHAF COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C)CC5)c4)nc3c2)c1 204151977 IMRAJPPXPOXARE-UHFFFAOYSA-N 488.592 3.908 0 1 JHAF O=c1nc(OC[C@@H]2COc3ccccc3O2)cc2n1CCc1cc(OCCN3CCCCC3)ccc1-2 209717385 QUAZKDWAQBUPBO-QFIPXVFZSA-N 489.572 3.550 0 1 JHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccn(-c2ccc(C(F)(F)F)nc2)n1 226113662 QLUIPEQIKSKHHT-SLEUVZQESA-N 465.411 3.932 0 1 JHAF COC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2n1 586969786 OGADFRLLWFTLRI-ZIAGYGMSSA-N 464.551 3.594 0 1 JHAF Cc1nc(COc2cccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)cs1 587020243 JQBSKIZRUBRJJM-UHFFFAOYSA-N 470.576 3.595 0 1 JHAF COC1=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587454337 SNPKYDOWCIAWNK-WGDIFIGCSA-N 460.438 3.863 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587801903 IBJIJPUXEGBBAS-AMXDTQDGSA-N 459.315 3.980 0 1 JHAF CCOC(=O)[C@]1(c2ccc3c(c2)OCCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587834328 KWRIXGKPMJHOQG-XUSGNXJCSA-N 450.304 3.700 0 1 JHAF CC(=O)c1cccc(OCC(=O)N[C@H]2CC[C@H](NC(=O)COc3ccc(Cl)cc3)CC2)c1 621432721 JPTRMYRGANAAAV-MXVIHJGJSA-N 458.942 3.544 0 1 JHAF Cc1cc(C(F)(F)F)nc(-n2cc([C@@]3(c4ccco4)NCCc4cc(C)c(F)cc43)nn2)n1 962371048 GAZNIABQVDBFJR-NRFANRHFSA-N 458.419 3.863 0 1 JHAF COc1ncccc1[C@@]1(c2nccs2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963152290 ZQLBDVOXRAGLEL-QKKBWIMNSA-N 474.564 3.542 0 1 JHAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@]21NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816627 GAGUOQSPAOHUNB-LJAQVGFWSA-N 497.551 3.766 0 1 JHAF Cc1ncn(-c2ccc(C(=O)N[C@H]3[C@H]4CC[C@H]3N(c3ncc(Cl)c5cnoc35)C4)c(Cl)c2)n1 1772590624 PQCRELQHENQSGP-RQUSPXKASA-N 484.347 3.816 0 1 JHAF COc1ccc(C(=O)CN2C(=O)C(c3ccccc3)=C(c3ccc(OC)c(OC)c3)C2=O)cc1 1772613944 LLZSUOCCHGNDLW-UHFFFAOYSA-N 457.482 3.875 0 1 JHAF O=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2)S1 1857573543 UOCHXCVPYZVORD-NVMNQCDNSA-N 471.336 3.992 0 1 JHAF COc1cc(N2CCCNC2=O)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NC(C)=O)[nH]1 1857589578 KUFBKQQDUMDVPE-UHFFFAOYSA-N 481.944 3.926 0 1 JHAF COc1cc(O)cc2c1C(=O)c1c(O)cc(C)c3oc(=O)c(C(=O)c4c(O)cc(C)cc4O)c-2c13 2356727651 QNVGAYSZARYAQR-UHFFFAOYSA-N 474.421 3.683 0 1 JHAF C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2CN1)c1ccccc1 2356760200 KQYNNEFXSOOTEY-PIVNMMCNSA-N 466.585 3.787 0 1 JHAF O=C(OCc1cn([C@H]2CN(C(=O)c3cccs3)[C@@H](c3ccccc3)C[C@@H]2O)nn1)c1ccccc1 61923919 AMXVHKJXKDRPSZ-VJBWXMMDSA-N 488.569 3.886 0 3 JHAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N 789985 QYFSFCKJZIHXSB-NFBKMPQASA-N 476.602 3.502 0 1 JHAF COCCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2128410 GGZPIALVGOOZNR-PIIWDFAUSA-N 491.588 3.642 0 1 JHAF biogenic C/C=C\[C@@H](CC(=O)NCC[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21)CC(=O)OC 5923597 VORYGQGILYLDSL-MKMATAJISA-N 484.618 3.939 0 1 JHAF CC[C@H](C)NC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3cc(Cl)ccc3OC)cc2c1=O 9490557 GRRSQNQYFPTVPU-ZDUSSCGKSA-N 477.970 3.544 0 1 JHAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2c(F)c(F)c(F)c(F)c2F)CCO1 27717933 UWVZQPKKQJWYTC-JTQLQIEISA-N 493.860 3.647 0 1 JHAF CCc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)cc1 28818536 BLUDMPDQCGSGAE-PMACEKPBSA-N 465.623 3.690 0 1 JHAF COCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 38912406 JIPIXXHHVRRHOK-UHFFFAOYSA-N 492.575 3.631 0 1 JHAF O=C(NCc1ccc(Cl)cc1Cl)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 45384244 LDEUDOBKFLOILD-UHFFFAOYSA-N 460.358 3.785 0 1 JHAF CC(=O)N[C@H]1CC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]2C1 49066531 ZNLUTNOVRZNDGL-XLDJFRKUSA-N 455.910 3.985 0 1 JHAF CCCCOc1ccc(-c2ccc(CC[C@@](N)(CO)COP(=O)(O)O)c(Cl)c2)cc1 49070877 MBOCUUIWHKYNAC-OAQYLSRUSA-N 457.891 3.918 0 1 JHAF COc1ccc(CCNc2nc(NCCCN3CCCC3=O)c3cc(OC)c(OC)cc3n2)cc1 82131703 PNNZVKVJPCFGMT-UHFFFAOYSA-N 479.581 3.735 0 1 JHAF CCCNC(=O)N1CC2(CCN(Cc3nccs3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95796435 XWZFCLMJCTZCMR-FQEVSTJZSA-N 483.638 3.635 0 1 JHAF CCC(=O)N1CC2(C1)CN(Cc1ccccc1Cl)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95865258 GGVCSWPFEPRPMN-JOCHJYFZSA-N 467.997 3.880 0 1 JHAF CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 95869083 PWUVIWLQDBWLGT-QQKQFIJSSA-N 497.636 3.892 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(N2C[C@@H]3CC[C@@H]2CN3C(=O)OCc2ccccc2)nc1 100071139 AEXQMISWMRDZML-RTWAWAEBSA-N 457.534 3.906 0 1 JHAF COc1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1 113089049 OKOJEMCTIONBTK-RUZDIDTESA-N 471.536 3.808 0 1 JHAF CC(=O)N[C@@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1 143885861 HQXPOYRHGQLBJW-OAQYLSRUSA-N 465.642 3.861 0 1 JHAF NC(=O)n1cc(NC(=O)N2CC[C@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148442504 FOCKZCSMHXQVLA-KXBFYZLASA-N 475.883 3.621 0 1 JHAF CC(C)(C[C@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O 167284608 KXMQLNZZFBQWDK-XMMPIXPASA-N 490.526 3.702 0 1 JHAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)c2oncc2C[C@@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@@H]31 169291231 HULSPKHVVAIYNW-DDVSSBBOSA-N 468.506 3.591 0 1 JHAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@@]1(C)[C@@H](C)CC[C@@]2(C)[C@@H]1CCC[C@@]2(O)CO)OC(C)=O 169365102 FHDVTIGQPINNPO-XLJKJKEDSA-N 482.614 3.676 0 1 JHAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CC7(COC7)C6)cc5c4)n3c2)cn1 204936600 GNCNEAGBGRHTAT-UHFFFAOYSA-N 455.547 3.666 0 1 JHAF CN(C)S(=O)(=O)c1ccc(OCc2nc3c(Br)ccc(Br)c3[nH]2)cc1 586931839 LXJLZCGFAKJGOA-UHFFFAOYSA-N 489.189 3.917 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)cc3[nH]2)C(C)C)cc1 586932484 GBMDAQHXRYZGQW-LJQANCHMSA-N 479.400 3.637 0 1 JHAF COC(=O)c1cc2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)nc2cc1OC 587239178 IUDWOBYDRAIMFZ-NMCNPDOESA-N 459.543 3.913 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661414 NUQTWTMKODTQPU-FQEVSTJZSA-N 477.496 3.702 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 587848225 HKDIIYCSOFODNB-MPBGBICISA-N 470.360 3.634 0 1 JHAF Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)c1 1772575594 GCYJTRHDPGPCKT-HSZRJFAPSA-N 463.488 3.781 0 1 JHAF O[C@@H](Cn1cncn1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 1772636609 IUWNEYXCHYFQDL-ZDUSSCGKSA-N 450.134 3.972 0 1 JHAF COc1cc2c(=NC3CCN(C)CC3)nc(-c3ccc(C)o3)[nH]c2cc1OCCCN1CCCC1 1857747720 RXSBTQSILAFLLE-UHFFFAOYSA-N 479.625 4.000 0 1 JHAF CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C=Cc1ccc(O)cc1 2356488187 BZXOBCDYDOHXKR-RPWUZVMVSA-N 450.443 3.899 0 1 JHAF CCCNC[C@H](CC)CC[C@@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O 2356674025 ZPCOKAFMTVEPNK-GZGNHOFSSA-N 478.674 3.944 0 1 JHAF COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNC(=O)Cc3cccs3)n(C)n2)cc1OC 2356816245 CZJVEDDLMFZSQQ-HFSMHLIXSA-N 480.634 3.703 0 1 JHAF O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 8398341 RCQXLDQDNHSYCK-QRELIOSTSA-N 474.601 3.742 0 3 JHAF CC(C)c1nnc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)s1 11667660 VYQQKQRTCJBIFF-UHFFFAOYSA-N 456.525 3.774 0 3 JHAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 769594 HXKLIASSYMKXEY-FBILRYNDSA-N 462.594 3.705 0 1 JHAF COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC 13493390 DNINPOWJJPWIQI-NTEUORMPSA-N 453.520 3.739 0 1 JHAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(=O)O)c2)cc1 13761492 SQJQXLIPEOMOPN-SANMLTNESA-N 460.438 3.521 0 1 JHAF COc1ccc(C[C@@H](COC(C)=O)[C@@H](COC(C)=O)Cc2cc(OC)c(O)c(OC)c2)cc1OC 15271943 JSFBCUIUOOCNBJ-LEWJYISDSA-N 490.549 3.570 0 1 JHAF biogenic Cc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c(C)c1 29123567 SDXSOOAJEHVFAG-UHFFFAOYSA-N 495.627 3.831 0 1 JHAF CN1CCN(c2ccc(-c3ccnc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cn2)CC1 40919025 FAXVPGVAXAHKSU-UHFFFAOYSA-N 494.603 3.737 0 1 JHAF COc1ccc(OC)c(/C=C2\CN(C)CC3=C2NC(=S)N[C@@H]3c2cc(OC)ccc2OC)c1 71331294 YJVKNSUFMZMUDL-UEVZPOJISA-N 467.591 3.523 0 1 JHAF O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2ccc(Cl)cc2)n1 82086017 YXXPVMSSFDBMBD-OAQYLSRUSA-N 499.036 3.601 0 1 JHAF COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82119604 PREQEYNTRFETQQ-IBGZPJMESA-N 467.545 3.704 0 1 JHAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc([C@H]4CCOC4)n3)cc12)C(=O)O 82158494 XIOASTZOHFEMRW-XOBRGWDASA-N 485.518 3.527 0 1 JHAF COc1c2c(c(C(C)C)c3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@H](C(C)(C)O)C2 85594469 UENVBVXBKXGQJA-IBGZPJMESA-N 469.534 3.884 0 1 JHAF biogenic,in-vitro CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCCCC2)CC1 95580996 UOVNJWABMVOCSX-UHFFFAOYSA-N 476.470 3.784 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2 95709275 JCOLJGTTWDEFNT-YPCDYVTLSA-N 474.605 3.804 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CC5CCOCC5)C[C@@H]34)cc2)c1 95877152 HTOXPRASVGCNJV-ZGIBFIJWSA-N 491.676 3.707 0 1 JHAF COc1c(C(=O)Nc2ccc(NC(C)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C 96926930 IEXFCUDJCHEQIX-UHFFFAOYSA-N 452.511 3.650 0 1 JHAF COC(=O)c1ccccc1S(=O)(=O)N[C@H]1CCCCCCCCCCC(=O)NCCC1 103204984 UIVCLPPVRRGLNX-IBGZPJMESA-N 452.617 3.931 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)NCc2cccc(C(=O)OC)c2)n2c1COCC2)c1ccccc1 143840515 PVTKAYSZSRMCMT-JOCHJYFZSA-N 475.545 3.616 0 1 JHAF C[C@H](NC(=O)c1cnn(C)c1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709546 MYHAZWCMFYISBE-MHECFPHRSA-N 461.566 3.753 0 1 JHAF CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](CO)N=C12 202737844 BIFVFYNVUIMYOI-QHCPKHFHSA-N 478.556 3.965 0 1 JHAF COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1F 207545170 CBYWKDLUAXJBGF-DEOSSOPVSA-N 490.539 3.621 0 1 JHAF O=C(N[C@H](c1ccc(Cl)c(F)c1)c1ncno1)c1ccc2cnc(NC3CCOCC3)nc2c1 207545319 NZJLFOKNXMMVQD-HXUWFJFHSA-N 482.903 3.916 0 1 JHAF Cc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 231378875 BDCIUQYZFLZAIN-YWZLYKJASA-N 471.508 3.906 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(F)c(C)c3[nH]2)cc1 586952816 MGWXFRFMMWSFFK-SFHVURJKSA-N 462.547 3.863 0 1 JHAF Cc1nc2nc(O)nc(O)c2cc1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)Oc2ccccc2C1=O 587369283 YILDKQUBQJXSJG-RTBURBONSA-N 461.861 3.948 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc12 587531043 IRLOCCLMZOPXRZ-VGOFRKELSA-N 451.548 3.685 0 1 JHAF Cn1cc(I)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587572790 WUAGIZJTVOCGGW-HNAYVOBHSA-N 462.243 3.607 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583099 QEANBCYGLDRQAP-IRYIGKPUSA-N 469.490 3.523 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587809300 SMZMFSNARSYQQO-IPQOISQHSA-N 482.346 3.955 0 1 JHAF C[C@@]1(CNC(=O)CCCc2nc(O)c3ccccc3n2)CCC[C@@H](O)[C@@H](O)[C@H](c2ccccc2)C1 618017317 OCHSQNBFPQOTIB-UXSQWYPNSA-N 477.605 3.860 0 1 JHAF CN1CCC[C@@H]1CCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ccccc3O2)nc1=O 653666926 SXMHUVMGMWWJBD-IFMALSPDSA-N 489.572 3.548 0 1 JHAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@H]3c3ccc4ncnn4c3)nc(Cl)nc21 963927565 BUZHGLATDOOIAY-FQEVSTJZSA-N 460.929 3.961 0 1 JHAF CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1 1772586203 QLIUUZSCTHFWCK-UHFFFAOYSA-N 483.532 3.532 0 1 JHAF COc1cc(CN(C)[C@H](C)c2ccc3c(c2)CCO3)cc(OCCCN2C(=O)CCC2=O)c1 1772655452 BMIQXJKXUDFFAI-GOSISDBHSA-N 452.551 3.741 0 1 JHAF COc1ccc2[nH]cc(CC(=O)Nc3cc(S(=O)(=O)N4CCCCCC4)ccc3OC)c2c1 1857593872 FDTPQPLYFCWJLI-UHFFFAOYSA-N 471.579 3.931 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61907717 YZGGEMYPPMTPFY-NRFANRHFSA-N 481.401 3.662 0 3 JHAF COc1ccc2c(c1)c(CC(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 6733259 LDTKUCHYCAUAFT-UHFFFAOYSA-N 459.886 3.557 0 1 JHAF COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(C)c[nH]3)cc2Br)cc1OC 26015016 ULEVZZLJFVSWGE-GOSISDBHSA-N 490.398 3.737 0 1 JHAF CCNC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 28897198 LTLKWTKZXNWTSO-UHFFFAOYSA-N 459.531 3.636 0 1 JHAF CN(Cc1cc2c(=O)c(C(=O)NCc3cccc(Cl)c3)cn(C)c2s1)C[C@H](O)c1ccccn1 28901457 TUOXSRSZGSCDAC-QFIPXVFZSA-N 497.020 3.744 0 1 JHAF CCOC(=O)C[C@@H]1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C 40899238 QQIZZZZYZWSQLD-IRXDYDNUSA-N 481.553 3.890 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OCC4CCC4)c3c2)c1F 72180054 CWWURTQPKPEYNF-UHFFFAOYSA-N 479.509 3.819 0 1 JHAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCOCC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143782 KEMYYFKZDGPGGN-QZTJIDSGSA-N 484.597 3.657 0 1 JHAF COc1ccc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2CCNC(C)=O)cc1 82181075 SSSBHILOVSBDQH-UHFFFAOYSA-N 450.930 3.904 0 1 JHAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1SC 82197353 RRIXSGBJKMOKLY-IRLDBZIGSA-N 455.624 3.952 0 1 JHAF CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@@H]1CC3(CC[C@@H]12)OCCO3 95580054 GDKALKZMSYCZMM-NXQMDHLFSA-N 485.943 3.822 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688218 CVCHHDIHRAXKQN-MFEFFIJZSA-N 457.546 3.514 0 1 JHAF COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1 95900602 MSQUSFAFSKSPPL-DOSUHQCWSA-N 480.439 3.907 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C(F)(F)F)CC2)C1 149177501 WYZXXEVTIGVJHZ-UHFFFAOYSA-N 475.437 3.982 0 1 JHAF C[C@H](C(=O)N(C)C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21 169707789 JZZVPFRKHDXNKV-OAHLLOKOSA-N 490.951 3.541 0 1 JHAF COc1cc(OC)cc(N(CCN2CCC(N)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204158837 PFFKWQNVRNBIGB-UHFFFAOYSA-N 487.608 3.609 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3c(F)ccc4[nH]ccc34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221416670 UFWYZTSTUAFGDC-LBTNJELSSA-N 472.521 3.933 0 1 JHAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 586939166 ZWLTVNNBNAPDIB-CQSZACIVSA-N 496.825 3.977 0 1 JHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(I)cc2[nH]1 587120890 IVNAIGJIUJKACC-UHFFFAOYSA-N 487.223 3.591 0 1 JHAF O=S(=O)(c1ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2c1)N1CCOCC1 587144851 DIDGBCNTAIOERE-UHFFFAOYSA-N 451.523 3.981 0 1 JHAF O=C(O)CCCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587342178 ZMWOYIZEUHDHEQ-BVAGGSTKSA-N 461.445 3.997 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@]1(CO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593600 KMDLFTPZXYIUBX-QTLGCAHFSA-N 453.491 3.893 0 1 JHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1O[C@@H](C)C(=O)O 587595385 NIEMUCSWTUQYLS-MXMTWJBOSA-N 466.442 3.964 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(-c3cccnc3Cl)c(=O)nc2O)N1 587703764 HIVABSNEJKHLID-SBKAZYGRSA-N 479.737 3.686 0 1 JHAF CCN1C=C(C(=O)OC)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(C)nc21 587772815 XAYZKBUJBPZNAA-WHEQGISXSA-N 460.347 3.966 0 1 JHAF CCOC(=O)C[C@@]1(C(OCC)OCC)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963190969 XDYFDIRDGOXGPD-HNAYVOBHSA-N 467.868 3.505 0 1 JHAF CS(=O)(=O)c1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5c[nH]nc5c4)c3c2)cc1 1857557982 NISAXKXHLZSCSV-UHFFFAOYSA-N 469.530 3.612 0 1 JHAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(Cc4ccccc4)c3=O)noc1-2 1857562487 PSZVBCYRBGORJH-UHFFFAOYSA-N 458.518 3.948 0 1 JHAF O=C(c1ccc(N2CCOCC2)cc1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1 1857619520 SPVAMYBNYXQMKY-MHZLTWQESA-N 469.585 3.619 0 1 JHAF CC=C1CN2[C@H]3C[C@H]1[C@@]1(C(=O)OC)[C@H]2C[C@@]2(c4ccccc4N(C)[C@@H]32)[C@H]1OC(=O)c1ccccc1 2356564676 XSGQLZZTGOOMEP-RMPDAQSHSA-N 470.569 3.564 0 1 JHAF COc1ccc(NC(=O)NC[C@@H]2O[C@H](Cc3cc(-c4ccc(OC)cc4)on3)CC[C@H]2O)cc1 2356706032 OLIZJZDGCSHGPC-ZDXQCDESSA-N 467.522 3.632 0 1 JHAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C[C@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O 299872562 CNSUXOYAIZBGRY-ATWDUHADSA-N 472.578 3.948 0 3 JHAF in-vitro Cc1nc(-c2ccc(F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2C#N)n1 8622951 AHCIZZSIBWVVRC-PMOQBDJRSA-N 491.592 3.619 0 1 JHAF biogenic Cc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCC(C)C)C(=O)[C@H]24)c1 9777358 HKFNGEMUCHQCIJ-MHYXAMAZSA-N 493.648 3.825 0 1 JHAF O=C(CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 13266739 BRINFEVWEZUIMG-UHFFFAOYSA-N 475.482 3.543 0 1 JHAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)(c2ccccn2)CC1 40874564 SHXVZIVFHIHLAA-UHFFFAOYSA-N 469.529 3.604 0 1 JHAF COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NC2CCC2)c(F)c1 45189697 LKAGLAFGWJOVQT-UHFFFAOYSA-N 461.603 3.516 0 1 JHAF O=C(NCc1ccc(Cc2ccccc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1cccc(Cl)c1 45372645 OELMDIRJWGQCSO-JIMJEQGWSA-N 493.003 3.633 0 1 JHAF COCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCOCC3)c2c1C 68199771 CQJWUWZZQUEKGG-UHFFFAOYSA-N 460.531 3.816 0 1 JHAF O=C(CNC(=O)c1csc(-c2ccc(Cl)cc2)n1)NC1CCN(Cc2ccccc2)CC1 82084861 ARHKCVUSJVXZQH-UHFFFAOYSA-N 469.010 3.974 0 1 JHAF COCCNc1ncc(C(=O)NCC2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143590 NGYSPORYASDHKW-UHFFFAOYSA-N 458.559 3.538 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 82210789 IRWYMEGDDIUAPE-DZENZEAASA-N 488.625 3.861 0 1 JHAF CC(C)S(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1 84597084 NSUKXCARKKQCMP-UHFFFAOYSA-N 462.656 3.980 0 1 JHAF CO[C@@H](c1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2)[C@H](O)C(C)(C)O 95575628 LZZOZGIVJWVVNH-ZEQRLZLVSA-N 468.502 3.875 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cccnc1)[C@H](C)CO2 95680540 VSGWLTALISGDKV-UMEGOILYSA-N 497.640 3.619 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc(F)cc1)CC31CCN(C(C)=O)CC1 95864800 TYRREMIAKIUKFD-QHCPKHFHSA-N 451.542 3.745 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(C(=O)Nc2ccc(F)cc2F)CC1 95864822 PYWMBINYUXEAOZ-FQEVSTJZSA-N 456.493 3.657 0 1 JHAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCC(C)(C)Sc3ccccc32)CC1 101441275 LBCGOKCFNVYPDW-KDURUIRLSA-N 467.701 3.770 0 1 JHAF Cc1c(OCCCN2CCN(Cc3cccc(Cl)c3)CC2)ccc2c(O)c3nnnc-3oc12 101472790 ZVVPUTHIHTUDJY-UHFFFAOYSA-N 467.957 3.977 0 1 JHAF COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)Cc4ccccc4)C[C@H]2N3C)cc(OC)c1OC 101654230 FKUUUFHXKIFGSF-WFJWJRJQSA-N 495.572 3.658 0 1 JHAF C[C@@H]1CN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CCN1 147106774 VAZJTRRQVPCZDL-MRXNPFEDSA-N 471.569 3.886 0 1 JHAF Cn1cc(CN2CCC[C@@H](NC(=O)N3CCc4[nH]nc(-c5ccncc5)c4C3)C2)c2ccccc21 150078436 KICGGKSEMQYBFG-OAQYLSRUSA-N 469.593 3.696 0 1 JHAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(F)c(Cl)c2)C1 150160140 CHFJARTVPVAJIR-RVBOJQKWSA-N 492.035 3.611 0 1 JHAF CC(C)Oc1ccc(Nc2nc(=O)n(CCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl 200511982 LTHMPYWKRCESAL-UHFFFAOYSA-N 493.347 3.766 0 1 JHAF CO[C@@H](C)c1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1 208805468 SMBLEJLXWSIGJX-XWFZLUIHSA-N 477.602 3.796 0 1 JHAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccc(C)o3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 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C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC2OCCO2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587749102 MVUWSPWAHWLRKU-QRQYBIJMSA-N 473.383 3.994 0 1 JHAF COC(=O)C[C@]1(CCNC(=O)OC(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587753903 IFLFRIHMTFZQMQ-ODXCJYRJSA-N 459.356 3.796 0 1 JHAF CCCn1ncc(I)c1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962768349 RERFXAORVGEMMU-UONOGXRCSA-N 463.241 3.633 0 1 JHAF Cc1ccc([C@]2(CO)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963058998 BCLXETJPXWPCKZ-BCQCSXDESA-N 480.561 3.710 0 1 JHAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1c1cc(C2CC2)[nH]n1 963063143 IWGJNOKUYNGQCN-JTAQYXEDSA-N 466.538 3.855 0 1 JHAF CCOC(=O)C(C)(C)[C@]1(C(F)(F)F)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963151151 RKNSCQIJWQMSCX-VOJFVSQTSA-N 466.478 3.736 0 1 JHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1cnc2[nH]cc(I)c2c1 963605789 HHPAPDMBCBLZDC-BIBXISHDSA-N 463.319 3.982 0 1 JHAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(OC)c3)nn21 1772609248 ZUKPCSVMPLBKEL-QGZVFWFLSA-N 451.914 3.841 0 1 JHAF COc1ccc(NC(=S)N[C@@H](NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 1772627148 NKFGIAXSWYSCTB-QMZDIEEXSA-N 473.595 3.819 0 1 JHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(F)(F)F)nc1 1857575209 ZBSDRBBSENTZOY-UHFFFAOYSA-N 482.466 3.925 0 1 JHAF COC[C@@H]1Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 1857596806 URDRLQJCUDHLDA-SQJMNOBHSA-N 494.452 3.819 0 1 JHAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356288601 HXPLQRXDEZGYLT-KAOXLYBCSA-N 457.496 3.853 0 1 JHAF O=C(O)C[C@@H]1CCN(Cc2c[nH]c3ccccc23)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356300478 MRPBDGGQACZOPR-ACESQOTJSA-N 488.632 3.752 0 1 JHAF Cc1nc(-c2ccc(N(C)C)cc2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 2356862002 UVWUWQBRBBWFRL-MDNUFGMLSA-N 493.652 3.703 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)CC1CCCCC1 61947914 IQYSMTYHXLACAW-XLNZFTOWSA-N 471.642 3.767 0 3 JHAF O=C(Nc1ccc(F)cc1)N1CCC[C@H](c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)C1 104179400 OWXWQNSNRLGUOA-HNNXBMFYSA-N 481.919 3.719 0 3 JHAF CN(C)CCN1C(=O)C(=O)[C@H](C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 1818796 XZKKFXUWLCFRKN-VQTJNVASSA-N 469.335 3.708 0 1 JHAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC 4077680 JIJCPPXSFVOHFR-AZUAARDMSA-N 476.957 3.592 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCc4ccccc4)C[C@H]3C(=O)N[C@H](C)CO)ccc2c1 4381906 QFOASWWHIREMME-NJPOAPHHSA-N 490.600 3.635 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 13813916 JZBQTPFUQPRRKJ-UHFFFAOYSA-N 457.880 3.929 0 1 JHAF COc1cc(O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1 15266099 RLRCNRNYRSKNOO-UHFFFAOYSA-N 482.441 3.874 0 1 JHAF biogenic N[C@H](Cc1cc2ccccc2s1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 26172611 DRCFWAFIBAFOCV-RUZDIDTESA-N 491.657 3.977 0 1 JHAF NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc3c(cc12)OCO3 26580303 XGFAUMXEIACLAL-UHFFFAOYSA-N 453.296 3.563 0 1 JHAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N32)c1OC 26771760 JOBXOUIKFVEGHY-PXDATVDWSA-N 459.546 3.813 0 1 JHAF biogenic CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)[C@H]1CCC[C@H]1C(=O)NCc1ccccc1 27440142 FMUKOOMJZFZAGO-KIHHCIJBSA-N 468.594 3.922 0 1 JHAF C=C/C(C)=C/C[C@@]1(C)[C@@H](C)CC(=O)[C@]23[C@H](C[C@H](OC(C)=O)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O 40975591 IHEGPSNNXNVYDQ-ASRBLDRASA-N 476.566 3.877 0 1 JHAF biogenic,in-vitro C[C@@H](NC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)c1ccccc1 45336787 KSLMYDAALVHEIH-DYKYSWDJSA-N 456.542 3.628 0 1 JHAF COc1ccc(OC)c(-c2cn(-c3ccc(O)c(C(=O)NCCc4ccc(F)cc4)c3)nn2)c1 53242594 BTUBJIFPBZWXKS-UHFFFAOYSA-N 462.481 3.769 0 1 JHAF O=C(Cn1c(=O)ccc2cc(F)c(F)cc21)Nc1scc(Br)c1-c1ncn[nH]1 72179911 TXUPRVNNKMSBLZ-UHFFFAOYSA-N 466.267 3.528 0 1 JHAF CC[C@H](COC)Nc1nc(NCC(C)(C)CNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 82119453 ZNYPEAJMWZROHN-QGZVFWFLSA-N 485.585 3.945 0 1 JHAF COC(=O)c1ccc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2CCNC(C)=O)cc1 82188007 RLGOHPLDQSLEIH-KRWDZBQOSA-N 472.549 3.632 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cccnc2SC)C1 82199502 FFQZOZQBANYUPX-QUCCMNQESA-N 487.622 3.537 0 1 JHAF COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C 95678533 LYNAFNWAMBCYIK-KHCICDEESA-N 493.604 3.901 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@H]1C 95687889 COCYWSMJRJVTEJ-KYTVRQNUSA-N 467.610 3.694 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)CC1CCCCC1 95821230 DOOBYGIWRRWMMH-KYTVRQNUSA-N 485.669 3.696 0 1 JHAF CN(C)C(=O)c1cccc(Nc2c(N[C@H](CCC(F)(F)F)c3ccco3)c(=O)c2=O)c1O 101176606 HSVHIIPOOKJIBY-GFCCVEGCSA-N 451.401 3.522 0 1 JHAF CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 102149704 UVWVZDPBXFUCHM-ITHLGZEGSA-N 493.648 3.743 0 1 JHAF CC(C)C(=O)OC1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)C1 118234623 MWJUERCJMXTBTM-LJQANCHMSA-N 484.507 3.764 0 1 JHAF COCCNC(=O)c1cnc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C 118431550 UVLWJOJJAQQXBX-UHFFFAOYSA-N 466.445 3.596 0 1 JHAF CCOC(=O)CCC(=O)N1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1cc(OC)c(OC)cc1-3 144769757 RJNRKFKWOYITQM-SFHVURJKSA-N 469.534 3.713 0 1 JHAF NC(=O)n1cc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148008901 DPHCCRASRWWSKR-IBGZPJMESA-N 474.439 3.639 0 1 JHAF Cc1ccc(-c2cnc3[nH]cc(Cl)c3n2)c(N[C@@H]2CCCN(S(=O)(=O)CC3CC3)C2)n1 168792468 FZKHNSXOKWXUHM-OAHLLOKOSA-N 460.991 3.598 0 1 JHAF 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 169692535 WWSWYXNVCBLWNZ-UMDVGSIESA-N 458.473 3.560 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N)cc1c2CC[Si](C)(C)C 195428618 VSMBGKVBFJABOI-VWLOTQADSA-N 463.610 3.543 0 1 JHAF CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl 214533665 BDVGHJLTQZVVPA-UHFFFAOYSA-N 474.974 3.697 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC(F)(F)C4)c3F)C2)cc1 261136220 MBUYZMOFZNFSTD-IFXJQAMLSA-N 464.488 3.895 0 1 JHAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(O)CO)OC(C)=O 299807568 FHDVTIGQPINNPO-KNLNATDKSA-N 482.614 3.676 0 1 JHAF Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)cc3)c12 473158213 VXPRMSHSUFWMNM-UHFFFAOYSA-N 467.451 3.991 0 1 JHAF COC(=O)c1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c(F)c1Nc1ccccc1 587142250 PUKKFBBKPLLSTP-UHFFFAOYSA-N 458.446 3.686 0 1 JHAF NS(=O)(=O)c1cccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c12 587178467 BSQSWVCMFZYGPU-UHFFFAOYSA-N 467.210 3.501 0 1 JHAF CC(C)(C)OC(=O)NC1(c2nc3c(I)cnc(Cl)c3[nH]2)CCC(O)CC1 587236653 CEKQBOZKZOLLBC-UHFFFAOYSA-N 492.745 3.871 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CN1CCNCC1)c1ccc(Br)cc1 587544371 KKZUKLPLJUOYJY-RCZVLFRGSA-N 495.373 3.917 0 1 JHAF O=C(CC[C@H](NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C(=O)O)NCc1ccccc1 653825382 GSVJDONTQXZCSR-QFIPXVFZSA-N 458.580 3.562 0 1 JHAF CS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)[C@H](c3ccccc3)C2)c1 653865328 GWLPLKIBBKZUGZ-IBGZPJMESA-N 462.497 3.967 0 1 JHAF COc1ccc2c(c1OC)[C@@H](c1c[nH]nc1C(=O)O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676756 JMBFPRBJSQQRJV-LJQANCHMSA-N 475.423 3.932 0 1 JHAF C[C@@H]1CN(c2ccc([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)o2)C[C@@H](C)O1 963153458 VUCIITZMCKHKCX-ACXGAUJLSA-N 463.556 3.686 0 1 JHAF CCCNc1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)NCC(F)F)cc3)C2)c1F 1772570628 XUAHJLUEJAYSBC-WMLDXEAASA-N 451.493 3.580 0 1 JHAF CCn1cc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2OC)cn1 1857643747 HNKKFVLARZPRAU-UHFFFAOYSA-N 463.494 3.846 0 1 JHAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccco3)c2=O)c1F 1857752258 VYAVPOZFKKWHAA-IBGZPJMESA-N 485.462 3.753 0 1 JHAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@@H]1O 2356442364 ZWEFTVQNBKUNOC-UVQNYLOLSA-N 492.682 3.780 0 1 JHAF 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 2356702913 BJZJKTUVXARCTE-KERSOVMKSA-N 491.698 3.854 0 1 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CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587764721 AXKDGIHHMIHTRD-CBJTVTONSA-N 469.395 3.918 0 1 JHAF COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587769566 OCZLCYCWHCWVMZ-CNBXIYLPSA-N 471.367 3.890 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)Oc3c2c(=O)n(C)c2ccccc32)N1 587770309 PSWQESCNRTWAMB-XFNZEKPQSA-N 457.299 3.527 0 1 JHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)CC)C1 587866918 SHVWTYKVQODQRX-OAHLLOKOSA-N 459.490 3.670 0 1 JHAF COc1ccc2c(c1OC)[C@@](C)(c1cc3c(cc1Br)NC(=O)CO3)N(C)[C@H](C)C2 962578023 ZSSACFQZFWJSMH-VERVWZFWSA-N 461.356 3.937 0 1 JHAF COCCCN1C=C[C@@]2(NCCc3cnc4c(OC)cccc4c32)[C@H](Cc2ccc(F)cc2)C1=O 963046938 MMAMPCLYIJXWFV-QDPGVEIFSA-N 475.564 3.975 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1ccc([S@@](C)=O)cc1)N(C(=O)c1ccccc1N)CC2 963162635 YCNBGDWGOMKRLX-NRUKRWIHSA-N 450.560 3.811 0 1 JHAF Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@](C)(C(=O)N[C@H]1CC(C)(C)N([O])C1(C)C)O2 1772593413 JIPXOWCNRBSYGL-HFJWLAOPSA-N 489.589 3.559 0 1 JHAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OC4CCOCC4)cc3)nn21 1772635894 GHOZCDNEAFFBLD-QFIPXVFZSA-N 487.560 3.736 0 1 JHAF Cc1cc(-c2cnn3c(NC[C@H]4C[C@H](O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1 1857583398 KOHNZGGWPHLXLU-IRJFHVNHSA-N 484.560 3.967 0 1 JHAF CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O 1857615263 WSUGCVXJWUXTPE-NHCUHLMSSA-N 489.569 3.677 0 1 JHAF COc1ccc(CCc2cc(OC)c(O[C@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)cc1 1857630929 HWLFYDMQAFFIHC-FTJBHMTQSA-N 484.545 3.685 0 1 JHAF NC1=C2C(=O)N(Cc3ccncc3)C(=O)C[C@@H]2c2ccc(OCc3ccc(Cl)cc3)cc2O1 1857760294 VBYOTIRAINNLSE-HXUWFJFHSA-N 461.905 3.919 0 1 JHAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3[nH]cc(Br)c23)CC1 1857764697 XBQSTDSLTDMGRU-UHFFFAOYSA-N 469.170 3.919 0 1 JHAF O=C(N[C@@H](Cc1ccccc1)C(=O)O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 2356613754 XTLHEUFWRQKNNG-FQEVSTJZSA-N 455.466 3.736 0 1 JHAF COc1cc(C=CC(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC 2356663644 PLZLLRPGNBZDSI-KJJMTIBFSA-N 481.545 3.730 0 1 JHAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1 61907492 YIFPTUBUEZBTJW-NRFANRHFSA-N 455.020 3.637 0 3 JHAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1 3818203 DIBGTMXGHUALIU-UHFFFAOYSA-N 459.909 3.503 0 1 JHAF O=C(NCc1cccs1)[C@@H]1CCCN1S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 9406903 PCVVUTVPWJWGDT-NRFANRHFSA-N 466.588 3.761 0 1 JHAF Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc12 13641658 SAFPZVKGPSYIMD-UHFFFAOYSA-N 498.429 3.868 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4cccc5ccccc45)CC3)[C@@H]1CO2 26644034 JNMSRIDVZNTYJE-WNCULLNHSA-N 473.573 3.786 0 1 JHAF O=S(=O)(c1ccc(N2CCN(c3ccccn3)CC2)cc1)N(Cc1c[nH]cn1)CC1CCCCC1 26655606 YIBATKBRWMYALO-UHFFFAOYSA-N 494.665 3.903 0 1 JHAF O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 28371995 YSNMVDVQOSTSDX-YCDPIYLCSA-N 458.473 3.969 0 1 JHAF COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(C(=O)N[C@H](c2ccccc2)C(C)C)C1=O 28895053 COFWZNRGTQJFDE-AVRDEDQJSA-N 457.958 3.573 0 1 JHAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C2)[C@H](C)CC[C@@H](C(C)(C)O)[C@@]1(C)CCC(=O)O 31161319 HQAWFRBIUSNFLA-JUOJHNJPSA-N 460.567 3.812 0 1 JHAF biogenic CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCNCC1 34443460 PVEXNAJZUOXCQE-LOSJGSFVSA-N 473.608 3.539 0 1 JHAF COC[C@@H](C)C1=N[C@H](c2nc(/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)OC)OC)cs2)CS1 39067291 WYVRIBVBTSLHBZ-NHPAGZCCSA-N 454.614 3.980 0 1 JHAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1 40940625 TVEHCRLWSLJRHO-QFWMQHCXSA-N 480.634 3.705 0 1 JHAF O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1 45188064 OOBRVNQIHBJQHL-UHFFFAOYSA-N 469.423 3.835 0 1 JHAF CO[C@]1(C)C[C@@H]2OCC3=CCC[C@@H](CCOC(=O)Cc4cc(=O)oc5cc(N(C)C)ccc45)[C@]32O1 73331832 QJQMAKPBUKQGHH-ABRRZJDOSA-N 483.561 3.592 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCC(C)(C)N(C)C)co1 82074625 LDIPIIVTRMLBQH-QHCPKHFHSA-N 479.577 3.849 0 1 JHAF CN(C)CCCOc1ccc(-c2nnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 82082547 NTKIRLFLYULSSA-UHFFFAOYSA-N 485.588 3.866 0 1 JHAF CCN(Cc1ccccc1)C(=O)c1cnc(NCCOC)nc1-c1cc(OC)c(OC)c(OC)c1 82144992 XLAWMHYIJFFDHF-UHFFFAOYSA-N 480.565 3.890 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1OC 82197111 FVIYBGUNUAGEID-WWWHHKCXSA-N 450.579 3.897 0 1 JHAF C[C@H](NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)c1ccc(F)cc1 82197345 HYUACHWHJWSNAY-BFMBIBTESA-N 476.552 3.726 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82199322 XWAZGCADKAFJIE-HDYLNDSGSA-N 493.604 3.616 0 1 JHAF CCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205190 HYDHOZRUIMKZLI-SFHVURJKSA-N 474.483 3.968 0 1 JHAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)C[C@H](C(C)C)N3)cc1 82206599 ZZDJKRBJLYUWHY-OAQYLSRUSA-N 452.530 3.658 0 1 JHAF CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCc3ccccc3)O[C@H]2[C@@]1(C)F 95580173 ZRIIWHKAMBKIBY-IRFXWXKVSA-N 493.432 3.562 0 1 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C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 169360582 YMIFNYJAQYOIPZ-OTICXICQSA-N 494.607 3.703 0 1 JHAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169696495 CFUKEXXUXKVCLB-DHIUTWEWSA-N 489.528 3.794 0 1 JHAF CCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl 200529793 MCZHRBQSSVGPKM-CYBMUJFWSA-N 493.347 3.623 0 1 JHAF COc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1 221042872 XVHMGIOCXAMVIO-VHSSKADRSA-N 470.455 3.819 0 1 JHAF CS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1 299828002 QEKHCYSZJUULPI-XGAFWQRZSA-N 493.633 3.863 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299887778 ZKDDQJNDRDQNKP-TWJOJJKGSA-N 483.653 3.871 0 1 JHAF O=S(=O)(NCc1nc2cccc(Br)c2[nH]1)c1ccc(Br)s1 586942687 OVCNEGOEGFETBS-UHFFFAOYSA-N 451.165 3.628 0 1 JHAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(I)cc2[nH]1 587202780 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O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N3CCC(O)CC3)o2)N1C(=O)c1ccccc1 963419468 TWACPMBFLSEZAO-BKMJKUGQSA-N 485.540 3.963 0 1 JHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 963614802 YVEUBKPYKSBHKJ-IZHWHUGBSA-N 464.543 3.855 0 1 JHAF O=C(Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O)N[C@@H]1CCC=C1Cl 1772571960 KYBYDILNMOZAPI-GFCCVEGCSA-N 453.319 3.702 0 1 JHAF CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCCCC(=O)OC(C)(C)C 1772574406 HJNSTQQEAZUDEW-QFIPXVFZSA-N 490.641 3.890 0 1 JHAF COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(C(=O)N1CCCCC1)C3 1857569971 XWXIOAXTGNZPSR-UHFFFAOYSA-N 452.580 3.673 0 1 JHAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(C)cc(O)n3)c(F)c2)o1)C(C)C 1857749003 KSTUMNYZDYZELB-FQEVSTJZSA-N 472.542 3.682 0 1 JHAF CCCCCC=CC(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@H]1[C@@H]2C1(C)C 2356408479 GYTFCXJCLCVBEA-XSWHTOHHSA-N 472.622 3.503 0 1 JHAF COc1cc([C@@H]2Oc3c(OC)cc(C=CC(=O)NCCc4ccc(O)cc4)cc3[C@@H]2CO)ccc1O 2356534256 ICUAPJINGJGHPQ-CUNXSJBXSA-N 491.540 3.697 0 1 JHAF CC(C)=CCc1c(O)c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@@H]2O 2356539144 DVMXYUXKBZIKKF-ANJVHQHFSA-N 456.491 3.584 0 1 JHAF C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356837408 LJWRYQJSJWEUBF-QHHOIVCJSA-N 496.721 3.640 0 1 JHAF CCOC(=O)[C@]12CCCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)NCCCOC 203464352 RZIDCTVVCFAESP-AMGIVPHBSA-N 486.609 3.594 0 3 JHAF CC1(C)OC(=O)[C@H](O)[C@@H]1O[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3Cc4c([nH]c5ccccc45)[C@@]32C)C1=O 2356323076 HSDRIGYXHXQJQM-DEMRECSBSA-N 451.563 3.827 0 1 JHAF COc1ccc2[nH]c(C(=O)NCC[C@H](O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1 66147992 YRMKMEPMFOFXGH-KRWDZBQOSA-N 491.419 3.786 0 1 JHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CCC1=O)C2 27317739 TUMQIIANWBXIDF-SBQVMTCPSA-N 484.662 3.640 0 1 JHAF COCCNCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1 28569345 XYMFCBPMHWVKDY-UHFFFAOYSA-N 460.486 3.877 0 1 JHAF CN(C1CCCCC1)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3ccc(F)cc3)c2c1 20136557 SOSOTEJPCRXQTQ-UHFFFAOYSA-N 471.554 3.550 0 1 JHAF N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1 26391086 DWDIHSGNDZCADH-UHFFFAOYSA-N 499.619 3.642 0 1 JHAF COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C 66101566 DZUJLPGGLVCJNZ-ZEQRLZLVSA-N 493.604 3.630 0 1 JHAF COc1ccc(CN2CCC[C@@H](O)[C@@H](NC(=O)c3ccc(OCc4c(C)noc4C)cc3)C2)cc1 2356832489 JVHZHOIOZLVMBV-IZZNHLLZSA-N 479.577 3.634 0 1 JHAF O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12 36286078 PZWWUMRKSGYBFR-BJKOFHAPSA-N 458.606 3.525 0 1 JHAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]12C 36387242 QAWVBFBTANIALV-JYISGYRJSA-N 458.873 3.575 0 3 JHAF O=C(NC1CC1)c1ccc(CN2CCN(C(=O)N3CC[C@H](c4cn[nH]c4)C3)c3ccccc32)cc1 71296935 FPUZSZADMZXCSW-NRFANRHFSA-N 470.577 3.738 0 1 JHAF CC(=O)NCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 73197876 BQVOMBBRESRGRI-UHFFFAOYSA-N 498.649 3.667 0 1 JHAF C=CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S 16028521 XEBXJYUSOZNJQA-GCJKJVERSA-N 463.559 3.823 0 1 JHAF biogenic C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cccn2)c1 42890054 SMCDJPTXKAILPP-OAHLLOKOSA-N 468.476 3.930 0 1 JHAF COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N(C)CCc3ccc(OC)c(OC)c3)n2)cc1 82067198 YZKCMHVPPVXCQR-NRFANRHFSA-N 495.580 3.960 0 1 JHAF CCN(CC)CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)c3ccccc23)c2ccccc21 49089726 SQLZIZOHTHEXMU-JOCHJYFZSA-N 481.618 3.599 0 1 JHAF COc1cc(C2CCOCC2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 221959108 QWVZWBBJFGPQPP-UHFFFAOYSA-N 499.520 3.821 0 1 JHAF COc1ccc(-c2nc3ccc(NCc4ccc(Cl)cc4)nc3n(CCNC(C)=O)c2=O)cc1 40956695 UWUAEZTYVRHTAE-UHFFFAOYSA-N 477.952 3.869 0 1 JHAF CC(=O)c1cc2c(c(C(C)(C)C)c1)O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 40393201 SAHPAIPPJXJPLX-QVNBXFRASA-N 490.449 3.533 0 1 JHAF CCOC(=O)c1cccc(NC(=O)N2CC[C@H](CC(=O)N3CCC(C(=O)OC)CC3)[C@H](CC)C2)c1 25430049 ODZPWZHPCJOFHO-UYAOXDASSA-N 487.597 3.545 0 1 JHAF biogenic COc1ccc(-c2cn([C@@]3(C(C)C)Oc4cc5oc(=O)ccc5cc4C3=O)nn2)c(OC)c1OC 473089045 QOCFCYLJZMOZHA-VWLOTQADSA-N 477.473 3.661 0 1 JHAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4C[C@H](O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 299813024 CNSUXOYAIZBGRY-FNKQBDBQSA-N 472.578 3.948 0 1 JHAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)o1 586931399 SNMUXZHFKBMDPY-UHFFFAOYSA-N 454.224 3.734 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(CO)cc5)nc4c3)cc2)CC1 586895676 SSTBDONQUCSQPV-UHFFFAOYSA-N 455.562 3.722 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccn(Cc2ccccc2)c1=O 587869189 DNCJXWGMUAIFKL-UHFFFAOYSA-N 454.408 3.871 0 1 JHAF COC(=O)c1cc(Br)c2nc(-c3nnsc3NC(=O)OC(C)(C)C)[nH]c2c1 587037039 AHSGSWQAJMLKAP-UHFFFAOYSA-N 454.306 3.978 0 1 JHAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586972251 FWCKBKDGHCDHET-KRWDZBQOSA-N 457.499 3.967 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(C)(C)C)nc3[nH]2)C(C)C)cc1 586938665 QLXXUJMUBKDEHM-FQEVSTJZSA-N 457.600 3.567 0 1 JHAF Cc1cccc2c1[C@@]1(COC[C@H]1NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963832343 OMJRRTHENSAEEH-GAKIBJFNSA-N 476.570 3.750 0 1 JHAF O=C(OC[C@@H](OC(=O)c1ccccc1)[C@H]1C[C@H](C2(O)CCCCC2)C(=O)O1)c1ccccc1 5841957 NLEUDQVBLMCEFF-BHDDXSALSA-N 452.503 3.696 0 1 JHAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169696494 CFUKEXXUXKVCLB-GOTSBHOMSA-N 489.528 3.794 0 1 JHAF Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc2ccccc12 169724671 PLSQYACXDKUYFC-UHFFFAOYSA-N 463.437 3.543 0 1 JHAF COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc3oc(C)cc3c2)n(Cc2ccc(Cl)cc2)c1=O 200511084 VHZHTKLDTLJNRT-AWEZNQCLSA-N 482.924 3.714 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](C=CCCCc4ccccc4)(CO)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 1857560319 OESAPSZYHHYFTL-YIZUCYOUSA-N 475.629 3.893 0 1 JHAF CCS(=O)(=O)Nc1ccc(Oc2cc(F)c(F)c(F)c2)c(-c2cn(C)c(=O)c3cncn23)c1 1857570154 YZUZSYHOIUGVTQ-UHFFFAOYSA-N 478.452 3.671 0 1 JHAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)N1 1857589681 BKYURKNLGLQDPF-INIZCTEOSA-N 483.800 3.953 0 1 JHAF O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 917790 UMAYQQWBCOMGCL-UNEXWYAMSA-N 455.558 3.977 0 1 JHAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)NCCOCCO)cc1 4039587 FGIVFOFOTNAFJH-VPUSJEBWSA-N 473.573 3.637 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)[C@@H](C)CC)c1 4045165 LISPUWOMIKBZRY-WOFGFMIUSA-N 453.583 3.766 0 1 JHAF O=C(c1ccco1)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@H]1CCCO1 12079083 CXNZBPVNBJPTFP-HSZRJFAPSA-N 461.562 3.975 0 1 JHAF COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)NC3CCCCC3)CC[C@H]2CC(=O)O)CC1 12481549 NBGCVNYMSRPEKS-VXKWHMMOSA-N 486.657 3.662 0 1 JHAF biogenic 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 17221259 BCOSTXOXKZBHIP-OAOHXRHQSA-N 464.562 3.828 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cccs2)CC1 20508610 AXIGAMLVVPFHSC-JWQCQUIFSA-N 480.678 3.725 0 1 JHAF O=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3ccc(-c4ccccc4)cc3)CO[C@H]21 25422913 MIFPFSUVYGTCDA-KIHHCIJBSA-N 469.501 3.963 0 1 JHAF biogenic COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(NC(=O)Nc3ccccc3)ccc2=O)cc1 25435858 UMDSUFJKIRJNMT-MJGOQNOKSA-N 458.518 3.760 0 1 JHAF biogenic CCCCOC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27100998 DWAGOXRYPXDHHS-DNQXCXABSA-N 496.604 3.967 0 1 JHAF O=C(O)/C=C\CCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 27625445 WWXGLANPEUCKKL-BPACVHNLSA-N 458.473 3.560 0 1 JHAF CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@H](O)[C@H]2O 40862309 CNJVHHYFXJIZHZ-JKFKMHIGSA-N 456.491 3.584 0 1 JHAF biogenic CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)(C)CN1CCN(c2ncccn2)CC1 45388677 OJQNJHZJRWSQLA-UHFFFAOYSA-N 466.561 3.554 0 1 JHAF Cn1cnc2c(NCCCO)nc(-c3cccc(C(=O)N4CCC(c5ccccc5)CC4)c3)nc21 49116600 MTPCDPYUJHQZCZ-UHFFFAOYSA-N 470.577 3.844 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CCN3c2ncc3ccc(F)cc3n2)c1 53293724 DVESWXHEJYNRLH-WOJBJXKFSA-N 457.513 3.542 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CC[C@@H]2CN3c2ncc3ccc(F)cc3n2)c1 53312600 VLRGMTITSWMHEW-WOJBJXKFSA-N 457.513 3.542 0 1 JHAF COc1ccc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 59084766 XVRZXRNQAYUBII-UHFFFAOYSA-N 471.531 3.802 0 1 JHAF CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1 60326364 KDQMGKLTDPLARQ-UHFFFAOYSA-N 462.209 3.659 0 1 JHAF CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 82180681 FFRCEIVIHFKBNG-IFMALSPDSA-N 489.682 3.965 0 1 JHAF CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCc3ccccc3)O[C@H]2[C@@]1(C)F 95580174 ZRIIWHKAMBKIBY-YUOTUVJUSA-N 493.432 3.562 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C 95689614 SPHXOOCVMGXZSD-KYTVRQNUSA-N 494.636 3.826 0 1 JHAF O=C1N(c2ccccc2)c2ncn(CN3CCCC3)c(=O)c2[C@@H]2[C@H](N3CCCC3)CCCCN12 103201367 FNZIWDTUJXVCSG-GGAORHGYSA-N 462.598 3.560 0 1 JHAF C[C@@H]1C[C@H](N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN1C(=O)c1cccc(F)c1 118800597 UGNHTUCXHZUOAH-XMSQKQJNSA-N 498.566 3.578 0 1 JHAF Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)cc5N)nc(C(F)(F)F)nc34)cn2)cn1 145550586 VPXUCUOLLRBWDU-UHFFFAOYSA-N 478.438 3.583 0 1 JHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cncc(OC4CC4)c3)c2)c2cncnc21 169707660 URVZQQLYTPAZEU-UHFFFAOYSA-N 456.506 3.756 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](CO)C2)c(-c2cncnc2)c1 224373351 KSVMXLZKYBUCLY-CQSZACIVSA-N 459.428 3.508 0 1 JHAF C[C@@H]1CCCCN1CCCNc1ncc(C(=O)NCCc2ccccc2)c(NC[C@H]2CCCO2)n1 253681810 FCEOOKKZILVMGX-FYYLOGMGSA-N 480.657 3.716 0 1 JHAF C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc4ccccc4n3)c2)n1 299840066 VHHWLXJYLQDRDM-SFHVURJKSA-N 479.544 3.846 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 586931202 YLKIAXVAPWMCLP-QFIPXVFZSA-N 470.599 3.974 0 1 JHAF COC(=O)c1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2cn1 587172246 DQQDGQGPYHIMLH-CQSZACIVSA-N 490.539 3.518 0 1 JHAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC(=O)c4nn(C)cc4Br)cc1)[C@@H](C2)C3=O 587418409 QBMMDRFSZSBISZ-BTYIYWSLSA-N 469.291 3.899 0 1 JHAF COc1cc2c3c(c1)O[C@](C)(CN1C(=O)c4cc(OC)c(OC)cc4N/C1=C\Cl)[C@@H](C2)C3=O 587424382 ZVCZXIIMYNUVGI-CZSKMTRZSA-N 470.909 3.824 0 1 JHAF COC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587810072 WFUPUIBCNMXTMO-IPQOISQHSA-N 482.346 3.955 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587835866 RAICPTRBEPMYCP-YTEVENLXSA-N 478.314 3.617 0 1 JHAF CCCNc1cc(OCC)c(Br)cc1-n1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O 587937738 UNENOPUNWIDZRP-NSHDSACASA-N 471.304 3.515 0 1 JHAF COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3cccnc3)CC2)cc1OC 1857540795 UJGKZDGNSIYVOY-UHFFFAOYSA-N 492.624 3.875 0 1 JHAF Cn1ncc(Br)c1-c1coc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)c1 1857565574 JMUUKIJCWQYIAF-DOTOQJQBSA-N 463.763 3.972 0 1 JHAF N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(N4CC5(COC5)C4)cc3)[nH]2)CC1 1857644941 XJTFUKRTJUOXEA-KESTWPANSA-N 488.640 3.625 0 1 JHAF Cc1ccc(S(=O)(=O)Nc2ccc([C@@]3(O)CSC(=S)N3Cc3cccnc3)cc2)cc1 1857750453 IPJLMKVRDUFHOQ-QFIPXVFZSA-N 471.629 3.870 0 1 JHAF CC=Cc1cc(OC)c(O[C@@H](COC(C)=O)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 2356484249 OFNSXAPLPGBYCH-GOTSBHOMSA-N 476.522 3.807 0 1 JHAF 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 2356595002 PERJXZOIRVHGPJ-QLQDWACYSA-N 474.594 3.717 0 1 JHAF O=C(N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12)c1cccs1 2356826836 HKRZWGNQMUKMJO-IRLDBZIGSA-N 459.527 3.589 0 1 JHAF C[C@@H](CCC(=O)N[C@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356864069 UUMHESNLNMWIQK-ODDCCRJXSA-N 463.659 3.983 0 1 JHAF CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]12C 61959411 HWUCWULSAWSXLM-AYFLJRIOSA-N 499.361 3.853 0 3 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)N[C@@H](C)CO)ccc2c1 4381907 QFOASWWHIREMME-LQBPYSJUSA-N 490.600 3.635 0 1 JHAF CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1 6716811 ZERMHSFGKMZZRH-UHFFFAOYSA-N 459.502 3.789 0 1 JHAF CC(=O)N(C)CCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21 13441682 XLHRYQDNPBMRKM-UHFFFAOYSA-N 474.561 3.881 0 1 JHAF NCCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4ccc(C(=O)Nc5ccccc5)cc4)C3=O)cc12 13603512 CENVHPPLFNHJGV-VWLOTQADSA-N 481.556 3.585 0 1 JHAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)nc1 40422935 OPXLPGVELRNSJY-UHFFFAOYSA-N 491.635 3.600 0 1 JHAF COc1cccc(CNC(=O)[C@H](NC(=O)c2csc(Nc3ccccc3)n2)C(C)C)c1OC 82082213 SGZAVGWVCPRIOH-HXUWFJFHSA-N 468.579 3.975 0 1 JHAF COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCCCc3ccccc3)c2cc1OC 82131681 GFOAJHCNYYZVJS-UHFFFAOYSA-N 478.641 3.741 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82219805 SORQHEDFBMKMGK-CRAIPNDOSA-N 473.035 3.626 0 1 JHAF COc1cc(C(=O)N2CC[C@](O)(COc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1 84596654 PFVGEBKBTKZMRD-HSZRJFAPSA-N 475.467 3.864 0 1 JHAF Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(C(F)(F)F)c23)CC1 84603671 BTHYNSZFAHGSOX-UHFFFAOYSA-N 482.942 3.634 0 1 JHAF CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21 84739060 UVOREYMEAFPJPX-FUPPJEDESA-N 473.581 3.768 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)NC[C@@H]1C 95693601 HNVRJEXAKGMODG-QYWGDWMGSA-N 482.606 3.642 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)CC1CC1 95730024 HECVFQDBQGDODC-RHGYRFJNSA-N 476.614 3.603 0 1 JHAF COc1cccc(CN2CC3(CCN(C(C)=O)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)c1 95796065 PLPYDAGIRFVOFT-RUZDIDTESA-N 477.605 3.625 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CC5CCOCC5)C[C@H]34)cc2)c1 95877147 HTOXPRASVGCNJV-MPFGFTFXSA-N 491.676 3.707 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 95888002 RSDXJJMFGLKBGQ-KIFXHHALSA-N 485.625 3.892 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H]1CO2 95888920 SBSTUTGJGVEBLG-QSOCRCLWSA-N 479.577 3.683 0 1 JHAF CC(C)CC[C@H](O)[C@@H](CO)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 147379956 UBOJZZZMRJVCSD-MGMBHPESSA-N 450.660 3.873 0 1 JHAF COCCOC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1 169326162 KEGOKZYEYLOWSC-HXUWFJFHSA-N 465.957 3.561 0 1 JHAF CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(Br)cc2)C1 169340825 QDUKGWVHMKXBCW-HKUYNNGSSA-N 494.430 3.703 0 1 JHAF CC[Si](CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CO)c(C)c1 170184501 XRFCYQRGFVMHRQ-OAQYLSRUSA-N 472.698 3.632 0 1 JHAF NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@@H]3[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 205053931 UGKHRGQDGMSGON-GFJSAUFNSA-N 487.438 3.958 0 1 JHAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](c3ccccc3F)C2)CC1 261155865 PXSRHQNJVQXDAH-FHWLQOOXSA-N 471.602 3.911 0 1 JHAF C[C@H]1CN(c2ccc3nc(-c4n[nH]c5ccc(NC(=O)[C@H]6CC6(F)F)cc45)[nH]c3c2)CCO1 261190776 ZBBDKEHQTOTGRO-BLLLJJGKSA-N 452.465 3.925 0 1 JHAF COc1cc(Cn2c(=N)[nH]c3cc(-c4cnn(C)c4)cnc32)ccc1OCc1csc(C)n1 473215222 BYKOKZMCLVWDCZ-UHFFFAOYSA-N 461.551 3.645 0 1 JHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(CN4CCOCC4)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240033 PWTNWUHRCQBYKP-JCWFFFCVSA-N 470.614 3.950 0 1 JHAF CCOC(=O)c1cnn(-c2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)c1 587766429 WAICBKPJAMUNGF-ODXCJYRJSA-N 459.319 3.969 0 1 JHAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCCN1CCOCC1 587771845 GFUPTKKPTHDZGV-CMJOXMDJSA-N 479.390 3.931 0 1 JHAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587963604 PBAOPOWKIIIOCQ-AZUAARDMSA-N 459.594 3.720 0 1 JHAF CC(C)Oc1ccccc1N1CC[C@H]2CN(CCCSc3nnc(-c4cnccn4)n3C)C[C@@H]21 653719609 QNDFBMWALLMDKL-UGKGYDQZSA-N 479.654 3.752 0 1 JHAF CCCn1c(=O)n2c3c(cccc31)C[C@@H](N(C)CCCCNC(=O)c1cc3ccccc3[nH]1)C2 1772615553 KRNPJKNJUZRFIL-OAQYLSRUSA-N 459.594 3.761 0 1 JHAF Cn1nccc1-c1ccn2c(C(=O)Nc3cc(C(=O)NC[C@H]4CCC(C)(C)O4)ccc3F)cnc2c1 1772638453 PBHJIDPAHROURF-GOSISDBHSA-N 490.539 3.814 0 1 JHAF O=C(O)c1ccc2c3c([nH]c2c1Cl)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3 1857567327 WQIZKVDMHYQFQL-MYQDRKQUSA-N 492.959 3.924 0 1 JHAF COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857615010 HVLKWPYGLCANLK-CQSZACIVSA-N 462.955 3.578 0 1 JHAF Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3cccc(C(=O)O)c3)nn2)c1 1857656050 VPTDRWQENYCVEP-UHFFFAOYSA-N 453.458 3.552 0 1 JHAF COc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1 1911585020 FIJWVLHCGSBUTG-FLXXMVMKSA-N 499.541 3.559 0 1 JHAF COC(=O)C[C@@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@H](c5ccoc5)[C@]3(C)CC[C@H]([C@]4(C)O)[C@]21C 2356374616 AJGPLSFXCODLPT-LDLLOUMUSA-N 488.577 3.757 0 1 JHAF CCCCCC=CC(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 2356408476 GYTFCXJCLCVBEA-DBKGRLHYSA-N 472.622 3.503 0 1 JHAF COc1ccc(-c2cc(=O)c3c(o2)O[C@]2(C)CC[C@]4(O)C(C)(C)[C@@]5(O)CC[C@@]4(CO5)[C@H]2C3)cc1 2356717459 RSYBHADEANEJMV-SUKDPWILSA-N 468.546 3.675 0 1 JHAF O=C(N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@@H]12)c1cccs1 2356826835 HKRZWGNQMUKMJO-IFMALSPDSA-N 459.527 3.589 0 1 JHAF O=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1 901991 VTHMHXSRJKCOEJ-UHFFFAOYSA-N 469.548 3.863 0 3 JHAF aggregator COc1cc(Br)c(-c2onc(-c3ccccc3F)c2C(=O)NCCO)cc1OC 2483180 PRKATUJADULORG-UHFFFAOYSA-N 465.275 3.650 0 1 JHAF Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3cccc(N(C)C)c3)cc12 3650263 GDNOJXICXVADLV-UHFFFAOYSA-N 467.577 3.978 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NC[C@H](O)CC 4151931 WZSFPQCNJGLDMY-RFVSGWPVSA-N 479.346 3.966 0 1 JHAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2nnc(SCC(=O)O)s2)cc1 13474612 HMUZIJUQPIVOID-UHFFFAOYSA-N 457.537 3.848 0 1 JHAF CC(C)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1 13589006 VDALFKNFRVYZQK-UHFFFAOYSA-N 453.486 3.896 0 1 JHAF COc1ccccc1C[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2OC)N(CC2CC2)C(=O)N1CC1CC1 13756084 WWJIOVFCXOTDHG-ZBVBGGFBSA-N 494.632 3.506 0 1 JHAF CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@H](NC(=O)c1ccc(C(=N)N)cc1Cl)c1ccccc1 13779884 YIEDABQHPAWWKL-JOCHJYFZSA-N 499.011 3.835 0 1 JHAF CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 28822869 RTMFXQXENIODOP-PIBDYAPNSA-N 462.594 3.507 0 1 JHAF 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 33838848 NGGMYCMLYOUNGM-NOVKIXETSA-N 458.551 3.915 0 1 JHAF in-vivo O=C(Cc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 34947151 JYDLEFHSJSZEPC-CSZVXOJQSA-N 493.003 3.545 0 1 JHAF CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C1OCCO1 82061029 RSOFEISJPOBILT-XZOQPEGZSA-N 454.567 3.818 0 1 JHAF CCCCOC(=O)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82074593 VQBZCZIMUUSIFL-HSZRJFAPSA-N 494.544 3.852 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@@H](CO)CCCCNC(=O)OCc3ccccc3)co2)cc1 82088089 AYCXJVOLHKNKEE-OAQYLSRUSA-N 451.523 3.837 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccc(F)cc1 82214508 FYEYQFYZVNFPDG-DXAWTYJCSA-N 454.542 3.646 0 1 JHAF COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3occc3c2)cc1OC 84596209 PNSTULBFTNIZBJ-GOSISDBHSA-N 463.552 3.537 0 1 JHAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(N(C)C)cc1 84668818 RCYGKSDJIHZDQN-UHFFFAOYSA-N 454.596 3.753 0 1 JHAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(/C=C2\CN3[C@@H]4CC[C@@H]3[C@H](C(=O)OC)[C@@H]2C4)cc1 100912832 XZUDZXKHJXQGMF-LYIOLQOSSA-N 488.628 3.765 0 1 JHAF CC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 103572650 YAPGTGUPLFVWFF-DHOSYNFLSA-N 486.012 3.677 0 1 JHAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)[nH]n4)c3)cc2C1 167963865 BFQFDZIJSLKXEJ-UHFFFAOYSA-N 466.545 3.642 0 1 JHAF COCCOc1cc(F)ccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695968 VOIPWCSYFDMQRG-FGZHOGPDSA-N 495.507 3.708 0 1 JHAF O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCN(C(=O)c2cccc(F)n2)CC1 169708450 KIUYATMXEIQVOB-UHFFFAOYSA-N 453.421 3.839 0 1 JHAF CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccn2)cc1 198842793 OWUKFZYTZSHJNF-UHFFFAOYSA-N 468.579 3.662 0 1 JHAF COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc(OC)n1 211156157 VTGVYRYFFCPVDP-UHFFFAOYSA-N 479.436 3.852 0 1 JHAF O=C1N[C@@H]2N[C@@H](SCc3ccc(Br)cc3)NC[C@@H]2C(=O)N1c1ccc(Cl)cc1 212404103 DTZNQBDMTBJXSN-BQFCYCMXSA-N 481.803 3.511 0 1 JHAF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cccnc4)CC3)C2)c2cc(C(F)(F)F)ccc21 261091665 DPMNRWVBWPCZHV-MOBUCQHHSA-N 486.542 3.926 0 1 JHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)cc1 586946552 MAEBDTVYFIPHQZ-LBPRGKRZSA-N 476.427 3.736 0 1 JHAF CC(=O)N[C@@H](Cc1nc2cc(I)cnc2[nH]1)c1ccc(Br)cc1 586983938 AXMMFIKKZHQCKN-ZDUSSCGKSA-N 485.123 3.745 0 1 JHAF O=C(O)[C@@H]1[C@@H](c2nc3cnncc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010050 FHBIMFCOFVBVEV-XGDJWNFWSA-N 462.935 3.983 0 1 JHAF CS(=O)(=O)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107570 CBEMCDSIURRJTD-MRXNPFEDSA-N 473.498 3.511 0 1 JHAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(N4CCOCC4)ccc32)[C@H]1c1ccc(F)cc1 587339938 RDHCSGJQRKMFSV-JYFHCDHNSA-N 460.461 3.574 0 1 JHAF CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587341530 JQPVFRCTSUOFHP-BVRTZSTKSA-N 464.493 3.953 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cccc(I)c12 587566718 AGDJDPADGUWGOX-UWJYYQICSA-N 485.233 3.806 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594202 MAGKICYNHGKHLC-IEJSTOHGSA-N 453.491 3.891 0 1 JHAF CCCNS(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605276 BYFNCAQQIRLXGW-URXFXBBRSA-N 453.516 3.958 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCC(=O)N3CCOCC3)cc2)N1 587766182 MHPZGDMIEMFROW-CMJOXMDJSA-N 477.374 3.624 0 1 JHAF Cc1c(O)ccc2c1[C@](CSc1nc(O)cc(C(F)(F)F)n1)(C(C)(C)C)N[C@H](C(=O)O)C2 963491835 NYLMEHJMSXJHAC-FKIZINRSSA-N 471.501 3.848 0 1 JHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cc(I)c(OC)c(OC)c1 963635391 MKEGODBDLBIKPV-WYRIXSBYSA-N 469.319 3.949 0 1 JHAF O=C(CCN1CC[C@@H]2OCC[C@@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857578179 NCWZNAMKRCCGCA-PBHICJAKSA-N 469.636 3.505 0 1 JHAF COc1cc(C)c(Cl)cc1-c1cn2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cc2n1 1857599973 NMURPBMOUMJUGX-UHFFFAOYSA-N 460.987 3.586 0 1 JHAF COC(=O)C(C(=O)OC)[C@@H]1c2c(ccc(OC)c2OC)-c2ccc3cc4c(cc3c2N1C)OCO4 1857760662 BHMCOGGSGVWRBQ-QHCPKHFHSA-N 479.485 3.706 0 1 JHAF COc1ccc(-n2cnnn2)cc1OCc1csc(C2=CCN(C(=O)OC(C)(C)C)CC2)n1 1911585458 ORTQUYNMSPDSAN-UHFFFAOYSA-N 470.555 3.731 0 1 JHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1CC[C@H](O)[C@H]2CC(=O)NCC(c1ccccc1)c1ccccc1 2356705533 SDBYWYVMCCUTEA-QXPBJELISA-N 465.634 3.872 0 1 JHAF O=C(C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1 13634738 FRNLWWDSDTWVDL-VPUSJEBWSA-N 462.590 3.696 0 3 JHAF CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(OC)nc21 13671803 YCQLAOZLNOWXCR-UHFFFAOYSA-N 462.506 3.861 0 1 JHAF COc1ccc(C[C@H](COC(C)=O)[C@@H](COC(C)=O)Cc2cc(OC)c(O)c(OC)c2)cc1OC 15271947 JSFBCUIUOOCNBJ-NHCUHLMSSA-N 490.549 3.570 0 1 JHAF biogenic O=C(O)CCCC(=O)N1CC[C@H]2[C@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1 25229675 DLSFYAYOAXZDAR-UGKGYDQZSA-N 487.915 3.672 0 1 JHAF biogenic Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(Cc3ccccc3Br)c12 27986380 KYMQTVHICOVNGN-UHFFFAOYSA-N 477.366 3.859 0 1 JHAF O=C1C(=O)N(Cc2ccc(C(=O)N3CCCCC3)s2)c2ccc(I)cc21 28470377 FJXCZSNZFQISSC-UHFFFAOYSA-N 480.327 3.708 0 1 JHAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2[nH]cnc12)N1CCCCC1 29061920 JQQXYXDJMMLNMI-UHFFFAOYSA-N 463.357 3.752 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(F)c(C(F)(F)F)c4)c3)nc2n(CCC)c1=O 36190441 FQUPUVUGLWOMHL-UHFFFAOYSA-N 478.450 3.776 0 1 JHAF COc1ccc(Cl)cc1N1CCN(CCN2C(=O)[C@@H]3Sc4ccccc4[C@H]3N=C2C)CC1 40939574 GXIHDCBHBVUTQG-DHIUTWEWSA-N 471.026 3.947 0 1 JHAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12)N1CC[C@H](O)C1 68204855 LUIHHEKOUMPZBZ-KBXCAEBGSA-N 478.450 3.827 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)C[C@H](Cc2ccccc2)N3)cc1 82227940 JJTLRTJXSRJJSG-VWLOTQADSA-N 495.583 3.666 0 1 JHAF O=C(NCc1cccc(Br)c1)[C@@H]1c2ccccc2C(=O)N1CCc1ccccn1 95554310 RERHIKRBDUEBLN-NRFANRHFSA-N 450.336 3.900 0 1 JHAF CCCCN(C(=O)c1cccnc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1 95561081 DVXYNNFOFRJRHX-UHFFFAOYSA-N 451.552 3.563 0 1 JHAF CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC3CCCCC3)O[C@H]2[C@@]1(C)F 95571967 NJMBOGNSPRDBJD-KYBIACOESA-N 485.453 3.694 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)NC[C@H]1C 95687989 PDIDLTQAOLTXKU-VVBPWWLESA-N 458.534 3.563 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888082 QDSIQZBQUFCWNR-FJIJXJHWSA-N 494.592 3.936 0 1 JHAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 95888717 NIRVKPPWICYJRJ-DSKINZAPSA-N 487.940 3.928 0 1 JHAF CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC 299860120 ZYMJMLHCBBBITB-UHFFFAOYSA-N 454.523 3.548 0 1 JHAF O=C(NCCNC(=O)c1ccc(OC2[C@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)cc1)c1ccccc1 473113708 KIOYUUIZXULWSF-TZBFNRMDSA-N 462.546 3.505 0 1 JHAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(O)cc2)S3)cc(OC)c1OC 473154802 LWHREPQGPJZLGD-UGKGYDQZSA-N 494.529 3.912 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)C(C)C)cc1 586932365 CZVKRUINEAYTQY-MRXNPFEDSA-N 470.382 3.576 0 1 JHAF COC(=O)c1cc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c2c(F)c1Nc1ccccc1 586945469 GEDMBBUKRBDOCQ-UHFFFAOYSA-N 472.498 3.850 0 1 JHAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586957573 BTENVFKTUGVSPN-HNNXBMFYSA-N 480.262 3.693 0 1 JHAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587000977 PWJFAZXJEAKTBZ-SFHVURJKSA-N 454.372 3.881 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2c1 587043448 QSDCUYXWPTUEJO-SFHVURJKSA-N 474.608 3.992 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587188395 RFOAYMOQOXLGOS-UHFFFAOYSA-N 495.346 3.561 0 1 JHAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587769077 MYUOSPVSBNYUPX-XMHCIUCPSA-N 474.330 3.592 0 1 JHAF O[C@@](CN(Cc1ccccc1Br)C1CC1)(Cn1cncn1)c1ccc(F)cc1F 1857592503 UEGZRVCHQZRKCP-NRFANRHFSA-N 463.326 3.871 0 1 JHAF COc1c(OC)c(C(=O)O)c2c(c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@@H](C)[C@@H](C)C2 2356408071 TZBMJQDKFVLNJT-LDLUMPKVSA-N 460.479 3.677 0 1 JHAF O=C(c1ccco1)N1CCN([C@H](c2ccccc2Cl)c2nnnn2Cc2cccs2)CC1 20141955 AMDMGHIHEGBRRO-HXUWFJFHSA-N 468.970 3.577 0 3 JHAF Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCc1ccc(Cl)cc1 8597282 GQXIFBQCFJZDQX-UHFFFAOYSA-N 450.919 3.716 0 1 JHAF O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccccc1OCc1ccccc1)C2 13491488 HFHGNAQLYYZODG-UHFFFAOYSA-N 480.542 3.649 0 1 JHAF CCC(=O)OCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)ccc1S(N)(=O)=O 13588996 WKJHSEBIIBEYLU-UHFFFAOYSA-N 467.469 3.967 0 1 JHAF CC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)N[C@@H]1CCc2ccccc2N(C(C)C)C1=O 28957996 FCCDJIUCIFXFEB-WOJBJXKFSA-N 491.510 3.505 0 1 JHAF CC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 34847006 HLDLCJNGUUOFNO-KCQMSKRVSA-N 493.648 3.824 0 1 JHAF CN(C)CCN(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O 40954767 MCTMVANAYQPALM-UHFFFAOYSA-N 495.653 3.505 0 1 JHAF CCN1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCCN(C)C 58568675 ZNDQOACBIHODQO-HSZRJFAPSA-N 451.546 3.542 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)N3CCCNCC3)co2)cc1 82071549 KLNRFTYFWWVONB-QHCPKHFHSA-N 478.618 3.504 0 1 JHAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82125996 SPSWLFJMCQMUEA-OAHLLOKOSA-N 455.946 3.614 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2OC[C@H](C)N(C)C[C@H]1C 95689405 ZXTSYIHAQFFGAZ-DGGJZMOXSA-N 472.561 3.906 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95691493 ZWOJFBYNCHARNU-IXFSTUDKSA-N 460.619 3.577 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1ccccc1 95727546 MAQXNBBOUPRBOV-LZCXECNNSA-N 495.645 3.649 0 1 JHAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1 95888240 XYCXFGCSUUFQGN-DWLFOUALSA-N 467.522 3.583 0 1 JHAF COc1ccc(-c2ccc(OC[C@@H]3C[C@H](C(=O)NS(=O)(=O)c4ccccc4C)O[C@@H]3C)cc2)nc1 100060204 BGXAOTTWXYPIQN-LJFZDNNRSA-N 496.585 3.743 0 1 JHAF in-vitro O=C(Nc1ccccc1)N[C@H]1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2)C1=O 101283856 SBULEIAAKOXXMV-VWLOTQADSA-N 497.555 3.511 0 1 JHAF COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)c1ccncc1 103207216 UOQWLKCAVXBMIX-VWMXVWASSA-N 489.480 3.524 0 1 JHAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 104561140 ZZRZZUJRCVEZPC-YKWDRNOUSA-N 477.671 3.507 0 1 JHAF C[C@H]1C[C@@H](N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN1C(=O)c1cccc(F)c1 118800603 UGNHTUCXHZUOAH-AVRDEDQJSA-N 498.566 3.578 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2[C@H](C)n2cccn2)n2c1COCC2)c1ccccc1 146070691 UGQBYCGXWXQFBE-WWPVKYPJSA-N 475.593 3.962 0 1 JHAF 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CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 764846 YEYLAQVFJJLXSU-OFNKIYASSA-N 451.567 3.829 0 1 JHAF Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)N4C[C@@H](C)C[C@@H](C)C4)n3n2)n1 9472027 PYHHORWXFKXDCL-CALCHBBNSA-N 477.638 3.930 0 1 JHAF O=C(/C=C/N1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863683 AGTPOONMTANNPL-VOTSOKGWSA-N 454.328 3.920 0 1 JHAF O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1CC1(C2)OCCCO1 28348507 ZYLLWDCXWVKGRV-UHFFFAOYSA-N 460.465 3.852 0 1 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)CO)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 28361821 HYXZKJBWXBYYHE-UVAGCALHSA-N 459.675 3.505 0 1 JHAF NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@@H]3CCCCN(Cc4ccccc4)C3)cc1-2 66065965 JPYYNLKDMBTCJC-MRXNPFEDSA-N 464.595 3.527 0 1 JHAF COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN(S(C)(=O)=O)C[C@H]1c1ccccc1 73196393 HUWACXBSZGMJNL-OALUTQOASA-N 458.502 3.501 0 1 JHAF CCNc1nc(N2CCCN(C(=O)CCOc3ccc(F)cc3)CC2)nc2cc(OC)c(OC)cc12 82119873 IYGJVCWDPMCDNH-UHFFFAOYSA-N 497.571 3.726 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)c1ccncc1 95678851 VHVNEVJWYRMESY-LGVUCKNBSA-N 487.600 3.879 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C 95680325 UKMZBIJQCFFMBS-OUDXUNEISA-N 494.636 3.826 0 1 JHAF CC(C)N1C[C@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872355 WDBZHBKKULALIB-NBGIEHNGSA-N 494.636 3.940 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21 95888613 VMEULXLMLPJYSN-KIFXHHALSA-N 492.576 3.770 0 1 JHAF COc1cc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccc(N)nc32)cc(Br)c1OC 139953374 SIXQYVMJRDCCKD-KRWDZBQOSA-N 453.296 3.815 0 1 JHAF O=C(c1ccc(F)cc1)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 140532458 RSGOPYWKVOFFCN-UHFFFAOYSA-N 492.526 3.732 0 1 JHAF CN(CCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)cc1)[C@@H](N)CC2)S(=O)(=O)CC1CC1 142550195 BZFCKIDOAYCLFO-ZEQRLZLVSA-N 463.043 3.990 0 1 JHAF O=C(N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)C1CCS(=O)(=O)CC1 166531429 YXNLOSKLGPLZNL-HSZRJFAPSA-N 494.617 3.506 0 1 JHAF CCOC(=O)c1c(NC(=O)c2cccc(-n3c(O)ccc3O)c2)sc2c1CCN(CC)C2 169691593 QCOQOUDSKLOJNO-UHFFFAOYSA-N 455.536 3.757 0 1 JHAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 209733917 UXVSDVSUISWXKD-BJKOFHAPSA-N 479.533 3.891 0 1 JHAF CC(C)c1ccc(-c2nc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)co2)cc1 299835730 LJOJKDPJECUQMO-HSZRJFAPSA-N 460.467 3.864 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H]2CCCc4ccccc42)C(=O)[C@@]31C 504423783 DTAXNVWBMGGZCU-ZCRVEVSISA-N 486.572 3.794 0 1 JHAF biogenic CC(C)(O)[C@]1(c2ccc(OCCO)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349023 OVYRRAGZGBSUDX-ZEQKJWHPSA-N 452.478 3.928 0 1 JHAF C[C@@]1(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587530116 AYURPRAXPZWUTM-SANMLTNESA-N 483.586 3.931 0 1 JHAF COc1cc(CC(=O)O)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587595338 RGKBSUORCGNOJJ-RDGATRHJSA-N 450.443 3.914 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nc1 587658413 PMZHYNHOMPMSIK-UHFFFAOYSA-N 470.501 3.756 0 1 JHAF COC(=O)C[C@]1(CNC(=O)OCc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587755844 PPXTUDBOVGQELT-RCDICMHDSA-N 479.346 3.807 0 1 JHAF COc1ccc([C@@H]2C[C@]3(N[C@H](C(=O)O)Cc4cccc(F)c43)c3cc4c(cc3N2)OCO4)cc1 962901533 QRGMMGZGQODNPN-WOVHNISZSA-N 462.477 3.962 0 1 JHAF Nc1ccc(Br)c2c1[C@]1(N[C@H](C(=O)O)Cc3cccc(F)c31)c1ccccc1C2=O 962917359 GDBFUPJPLYLSAT-SBUREZEXSA-N 467.294 3.606 0 1 JHAF CN(C)CCCNS(=O)(=O)c1ccc([C@@]2(C)c3ccsc3CCN2Cc2cccnc2)cc1 962998873 WSZVRPJTVFOHQF-VWLOTQADSA-N 484.691 3.695 0 1 JHAF CC[C@@H](C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(C)=O)C2 1772587990 IGMLEGVHEJODOR-OAHLLOKOSA-N 459.541 3.918 0 1 JHAF CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)Cc1ccccc1)[C@H](C(=O)NC(C)(C)C)c1ccccc1 1772626712 UYNHZEFKECPLRX-VABKMULXSA-N 467.610 3.540 0 1 JHAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCNC(=O)C(=O)O)[C@@H]2[C@@H]1O 1857749807 BVFYKMHDTZXLLS-BDPTWMGFSA-N 463.659 3.840 0 1 JHAF COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@H]4CC[C@H]([C@@H]2[C@@H]1C)N3[C@@H]4[C@H](O)[C@H]1C=CC[C@H](C)C1 2356293683 OZVTUKITHXDDJG-NIOFFPLHSA-N 497.632 3.793 0 1 JHAF CCc1ccc(NC(=O)CNC(=O)c2cn(-c3ccccc3OC)c(=O)c3ccccc23)cc1 8670488 DFTGDOHALZXGHP-UHFFFAOYSA-N 455.514 3.930 0 3 JHAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 4051892 NNNRTUCEZDSUOG-JZWVFAODSA-N 465.550 3.913 0 1 JHAF CC(C)c1nc(N(C)c2ccnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 14978019 ZKWRHEKGCMPVDD-BGGMYYEUSA-N 483.544 3.507 0 1 JHAF O=C(NCc1ccccc1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2C(F)(F)F)cn1 28371388 UKZLGISIUDUJFE-UHFFFAOYSA-N 487.394 3.665 0 1 JHAF CNCc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 29047484 OMINASKMSNCOJO-RUZDIDTESA-N 450.489 3.910 0 1 JHAF CC(=O)c1c(SCCN2CCOCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 31901411 KMLFGRLWEBHUFT-UHFFFAOYSA-N 467.616 3.985 0 1 JHAF C[C@H]1CCCCN1CCCNc1ncc(C(=O)NC[C@@H]2CCCO2)c(NCCc2ccccc2)n1 45317327 OBFLKUHVJKMSEP-GMAHTHKFSA-N 480.657 3.716 0 1 JHAF CN(CCCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 49013938 MPIPLJYABZVBNT-QFIPXVFZSA-N 495.368 3.998 0 1 JHAF COc1ccc(-c2cc(C(=O)N[C@H]3CCCc4ccccc43)no2)cc1S(=O)(=O)N1CCCC1 71928038 GAISNKIHRFOBFA-FQEVSTJZSA-N 481.574 3.942 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC 82193893 FKODPOKHAHLUHU-NPBPGDFYSA-N 466.578 3.515 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC 82197714 LAWXRCURJJQBGO-TZRKPGPJSA-N 480.605 3.905 0 1 JHAF CC[C@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82208379 RTBLZOZZULXWGZ-HNNXBMFYSA-N 459.333 3.822 0 1 JHAF CC(=O)N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(F)c1 88260942 AEXVTJJXSKIMJK-UIOOFZCWSA-N 472.626 3.865 0 1 JHAF Nc1cccc(CN2C(=O)CN(NC(=O)c3ccc(-c4cc(Cl)cc(Cl)c4)o3)C2=O)c1 95573725 ALWJWFVZRMAPLQ-UHFFFAOYSA-N 459.289 3.945 0 1 JHAF COc1ccc(S(=O)(=O)N2CC(C)(C)Oc3ccc(F)cc32)cc1NC1CCN(C)CC1 95580261 RAEIMGWHUWFLQQ-UHFFFAOYSA-N 463.575 3.707 0 1 JHAF C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCCC2)c1)c1ccccc1 95591221 IWORHVQTQMLBJO-KKVCJECGSA-N 485.628 3.975 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)NC[C@H]1C 95661920 PDIDLTQAOLTXKU-ZMPRRUGASA-N 458.534 3.563 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95729405 PWAJCKNFZJQXGY-GLDPYIMESA-N 484.641 3.843 0 1 JHAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2C[C@@H]3C[C@@H]2CN3)nc1 100623572 OKMZHYKFXWRCDQ-RBBKRZOGSA-N 485.975 3.520 0 1 JHAF CNC(=O)c1cccc([C@@H](C)Sc2nc(N)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1 113377685 XLMBXOODCDVPFM-OAHLLOKOSA-N 473.558 3.658 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)c1 118715689 JWLGBWPHXUGIOT-UHFFFAOYSA-N 462.432 3.754 0 1 JHAF C[C@H]1C[C@H](N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN1C(=O)c1cccc(F)c1 118800599 UGNHTUCXHZUOAH-PGRDOPGGSA-N 498.566 3.578 0 1 JHAF CC[C@@](c1ccc(Br)cc1)([C@@H](C)O)n1ncc2c(NS(C)(=O)=O)cccc21 141988301 WUVQTDRYUCDOAZ-YJYMSZOUSA-N 452.374 3.705 0 1 JHAF CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3Cc3ccccc3)CC4)cn2)CC1 169702281 NLIRSRIAHUTMLO-UHFFFAOYSA-N 482.592 3.690 0 1 JHAF COC[C@@H]1C[C@@H](O)CN1Cc1cn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)nc1C 169709024 HJHMQIMVSSZTML-VQTJNVASSA-N 496.015 3.749 0 1 JHAF O=C1[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C[C@@H](O)[C@H]1CC1CC1 195359233 KLXDWDCODDZSIF-WWPVKYPJSA-N 462.011 3.770 0 1 JHAF Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cn[nH]c5)c34)n(-c3ccccc3)c(=O)c12 209045790 IVAJMQQNJGTJGW-HNNXBMFYSA-N 451.494 3.628 0 1 JHAF Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 213848491 AZQBTXGCOVMMKB-KBARZSOFSA-N 456.371 3.577 0 1 JHAF CCc1c(N)ncnc1N1CCC(c2nc(-c3cncc(Cl)c3)cn2CCN2CCC2)CC1 219737024 QUGOKCFHVXBZFZ-UHFFFAOYSA-N 467.021 3.623 0 1 JHAF CC(=O)Nc1cccc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)NC(C)C)n2)CCN3)c1 221662367 SBICNBQFHJLGPN-UHFFFAOYSA-N 481.582 3.577 0 1 JHAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCN(CCF)CC2)c(-c2ccn[nH]2)c1 224416754 QYYYHZSPQPRWDY-UHFFFAOYSA-N 494.905 3.983 0 1 JHAF CCOc1cc2oc(=O)c(-c3nc4c(S)nc(S)nc4[nH]3)cc2cc1Br 587000204 NKNFFSCUANQDDH-UHFFFAOYSA-N 451.327 3.865 0 1 JHAF CN1CCN(c2ccc3nc([C@@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c3c2)CC1 587170464 DIFWZPTYFKIIRV-DEOSSOPVSA-N 479.581 3.522 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(CC(=O)N2CCOCC2)c2ccccc12 587590909 DBURVMIHEZRNCW-NAKRPHOHSA-N 484.508 3.909 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587758671 CVIVHMRQWRPQGB-RKFVTTHHSA-N 471.367 3.748 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)cc1 1772608985 ULQZXRROAMDPQL-WUXMJOGZSA-N 470.529 3.612 0 1 JHAF C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2nnc(-n3nccc3CNc3ccccn3)s2)CC1 1857579187 WEEZHTNAVCRTIJ-XLIONFOSSA-N 480.642 3.642 0 1 JHAF CC1=CC=CN2C(=O)[C@@H]3C=C(S(=O)(=O)c4ccccc4)C(=N)N(Cc4ccc(F)cc4)[C@H]3N=C12 1857607060 FKFYYULLESTMLF-HYBUGGRVSA-N 476.533 3.633 0 1 JHAF COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H]3COC(C)(C)OC[C@@H]32)cc(OC)c1O 2356400603 DJEMZLJVTQVYRD-FTRWYGJKSA-N 460.523 3.836 0 1 JHAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356798127 OXDYHFKBTRRMEG-WHJYBTFESA-N 464.687 3.950 0 1 JHAF CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=CN[C](N)C=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 2356858121 QTDGIUXKBSXCJG-NDEPHWFRSA-N 493.580 3.561 0 1 JHAF C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1)c1ccccc1 95566786 UFDSVSCPFBSOPQ-WTNAPCKOSA-N 453.970 3.813 0 3 JHAF CC(C)[C@@H](C(=O)NCCc1ccccc1F)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2130157 HWNTZXMRCZIWNG-WXVAWEFUSA-N 476.552 3.726 0 1 JHAF biogenic Cc1ccc(CNC(=O)[C@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2138888 ANMUUAQHBNOKBD-WXVAWEFUSA-N 458.562 3.853 0 1 JHAF biogenic COc1cc(Br)c(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCO)cc1OC 2480273 OUGCZFSDSJXKRI-UHFFFAOYSA-N 465.275 3.650 0 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3.790 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CCc2ccccc2)C[C@@H]1C 95689213 ZQKSOPNYGIRHEN-CUVVAGTFSA-N 467.610 3.694 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95693868 CFNBOAHXJHVCOD-HKARXFIJSA-N 457.546 3.514 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1 95873263 UBQMYOICBCQCLI-OYUWMTPXSA-N 475.633 3.607 0 1 JHAF COc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1 169707427 ZVUFSSDAUKJAJY-ZDUSSCGKSA-N 478.402 3.660 0 1 JHAF COc1cc([C@@H]2NC(=O)N=C(C)[C@H]2C(=O)O)ccc1OCCOc1cccc2ccc(C)nc12 169720056 OPRTUTUVEMXUMG-GGAORHGYSA-N 463.490 3.936 0 1 JHAF COc1cc(C(C)C)c(Oc2cnc(NC(C)=O)nc2NC(C)=O)cc1I 202440226 KAIOZEYAGLBQBH-UHFFFAOYSA-N 484.294 3.922 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3cc(F)cc(F)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 205658684 QJCFGVBELPPPLO-IOASZLSFSA-N 469.464 3.730 0 1 JHAF CS(=O)(=O)N1CC[C@H](N(C(=O)COc2ccccc2)C2CCC2)C[C@H]1c1cccc(F)c1 299847590 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CCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c12 15956466 OCLCWAFCRIVZTE-GOSISDBHSA-N 455.532 3.545 0 1 JHAF biogenic CCOC(=O)C1=C(C)O[C@H]2O[C@@H](CO)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2S1 26377618 LGJGDAXEUBOXEJ-AWXZPXMJSA-N 486.586 3.801 0 1 JHAF CNC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 28000441 ZPYULAXQCLVUCC-SANMLTNESA-N 496.055 3.509 0 1 JHAF COc1ccc(Cc2noc(NC(=O)c3noc4c3C[C@H](C(C)(C)C)CC4)c2C(N)=O)cc1 29054332 RFPFQVUGBKWZBW-CQSZACIVSA-N 452.511 3.764 0 1 JHAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccc(OC)c(OC)c2)nc2sccn12 29132634 VXQLUOZRDYRCSM-UHFFFAOYSA-N 483.546 3.661 0 1 JHAF N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCc2ccccc2C1 29392072 XARICALEJWBUDM-SANMLTNESA-N 497.643 3.542 0 1 JHAF CN(C)C[C@H](O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O 40866307 RRJZVKWSZFBVPH-AWEZNQCLSA-N 463.921 3.627 0 1 JHAF COc1ccc2nc(NC(=O)[C@@H](CC3CCCC3)c3ccc(S(N)(=O)=O)cc3)sc2n1 45287423 MBGKLTPGMKMMBY-INIZCTEOSA-N 460.581 3.650 0 1 JHAF CCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 49033280 RTTYGSOJLHFJNM-UHFFFAOYSA-N 475.515 3.529 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C 95692708 YDXYYDXTJISMJT-WZOHSFFVSA-N 497.640 3.618 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95716045 GJNWUWIOUKRSKD-OSWQYVSFSA-N 478.568 3.635 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(C(=O)C2CCCCC2)C1 95867697 WMEDZRPLZKJLHD-VWLOTQADSA-N 488.632 3.791 0 1 JHAF CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 104416258 PIBHMBMTEBTZSI-KNQAVFIVSA-N 490.714 3.736 0 1 JHAF COCCS(=O)(=O)N[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 117395635 CCEAKDWEXPIAPE-NRFANRHFSA-N 482.562 3.616 0 1 JHAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](O)[C@@H]1O 139640623 TXAQYFMSBSSETH-LZJPNDHISA-N 472.467 3.631 0 1 JHAF O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(NCCCN3CCOCC3)ncc12 139803355 JHBMWGBXQGQJMB-UHFFFAOYSA-N 458.522 3.754 0 1 JHAF Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@H](N2CCC2)CC3)c1 142540305 MOVXJSMSAWCURW-RRPNLBNLSA-N 497.636 3.868 0 1 JHAF COc1cccc2c1ccn2CC(=O)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143692919 BTZYHIMCHBMSNM-UHFFFAOYSA-N 472.574 3.999 0 1 JHAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(CC2CC2)CC1 144208570 RJVDEPYISVDYLT-UHFFFAOYSA-N 453.550 3.931 0 1 JHAF Cc1nc(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)s1 169687235 GSTUANMFNJCNCB-QZTJIDSGSA-N 456.955 3.652 0 1 JHAF O=C(NCc1ccc([S@@](=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1 223623175 HLGKTDVGIKUXHU-MGBGTMOVSA-N 467.591 3.509 0 1 JHAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(Br)cncc3[nH]2)cc1 586944794 WFYLATHIIWZBNV-UHFFFAOYSA-N 463.382 3.970 0 1 JHAF COc1ccc(Br)c2c1NC(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539143 CWVVMAQDISOULR-HTAPYJJXSA-N 468.259 3.973 0 1 JHAF Cc1cccc(C(=O)[C@@]2(c3ccc4ncnn4c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587585295 CYNPYFLWCZNXLE-KCWPFWIISA-N 478.464 3.878 0 1 JHAF C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(C)C[C@@H]1NC(=O)[C@H]2CCCC[C@@H]2N1 618013557 QUCBZMIVOCXREK-UYOCQKMUSA-N 452.624 3.701 0 1 JHAF Cc1ccc(S(=O)(=O)N2CC3(C2)N(Cc2ccccc2)C[C@]32NCCc3ccc(F)c(C)c32)cc1 962299559 OOACCBGFCMKPOR-MUUNZHRXSA-N 491.632 3.743 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1cn(CC(=O)O)cn1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962668597 CQUFJHFMEXNWKF-NRFANRHFSA-N 489.450 3.792 0 1 JHAF O=C1C[C@H](c2ccc3c(c2)OCO3)C[C@]2(C1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962672837 TXJCUQXHZMTQKF-RHLLTPQKSA-N 458.514 3.794 0 1 JHAF O=C(O)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c(Br)c1 962702900 SWKVSZDMTMJWIE-HUUCEWRRSA-N 462.193 3.994 0 1 JHAF CCOC(=O)C[C@]1(c2ccc(Cl)cn2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962708625 ZWRWZCHCTOOADW-KXBFYZLASA-N 460.811 3.689 0 1 JHAF COc1ccc2c(c1OC)[C@@](CC(C)=O)(C(F)(F)Cl)N(C(=O)c1ccccc1N)CC2 963137026 GAAQDCDLUNDKKS-NRFANRHFSA-N 452.885 3.991 0 1 JHAF COC(=O)[C@@H]1C[C@@]2(C=C1C)c1c(ccc(OC)c1OC)CCN2C(=O)C(=O)c1c[nH]c2ccccc12 963807959 NRINHJOVAOBSCY-GDJIYFAZSA-N 488.540 3.787 0 1 JHAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1c(Br)nnn1C 963853221 FTRCXNKOZRRBLV-CJNGLKHVSA-N 465.348 3.612 0 1 JHAF CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1Cl 1772596985 WUZFBMJCWKOQKH-UHFFFAOYSA-N 463.300 3.688 0 1 JHAF COc1ccccc1OCCN=c1ccc(=O)n(Cc2ccc(OC)c(OC3CCCC3)c2)[nH]1 1857645072 FWAXFIGVLLZODA-UHFFFAOYSA-N 465.550 3.543 0 1 JHAF CC(=CCCC(C)=CCO[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CCC=C(C)CC[C@@H](O)C(C)(C)O 2356334335 DPCUSWYDKNTEFG-XJUOHMSHSA-N 498.613 3.943 0 1 JHAF COC(=O)[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CC[C@](C)(O)[C@@H](COC(C)=O)OC(C)=O 2356561818 HDTUORYAGNGXMB-IULYKSSVSA-N 452.588 3.964 0 1 JHAF CC(=O)C[C@@H]1CC(=O)[C@H](O)CCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C1=O 2356658207 JUCPANRNKTTWAB-KGZMFSAJSA-N 457.611 3.570 0 1 JHAF OC[C@@H]1[C@H](O)C[C@@H](NC2Cc3ccccc3C2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356759037 CEMIAGJQCCGRRT-ZFFYZDHPSA-N 483.534 3.820 0 1 JHAF CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 4522130 MKBWSKAVMHFVBD-MWTRTKDXSA-N 495.605 3.677 0 3 JHAF O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCC5)CC4)cc13)CCCCC2 6577708 CINQPMBSFXLPAG-UHFFFAOYSA-N 499.633 3.661 0 3 JHAF C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1 13478796 DVYMUJKVZNDWOG-DOKJQUFDSA-N 492.963 3.674 0 3 JHAF COCCN1CC(=O)N2C[C@@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2127999 HYCFPWWHXLYMJH-MHECFPHRSA-N 482.378 3.608 0 1 JHAF biogenic CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H]3CCC[C@H](C)[C@H]3C)cc2)cc1 9833670 DCLNIDKKZQZAGC-MFEFFIJZSA-N 457.596 3.678 0 1 JHAF Cc1ccc(CCCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1 13580957 YYZBYPRSQIYLES-HSZRJFAPSA-N 473.577 3.830 0 1 JHAF COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN(C)C)o3)nc(N)c2cc1OC 13782110 JKIFRDSLFUNBDL-UHFFFAOYSA-N 498.628 3.653 0 1 JHAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccccc3CN3CCOCC3)c2=O)cc1 25215588 RKNJRGLVPHXAGS-QPPBQGQZSA-N 499.611 3.616 0 1 JHAF biogenic O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCN(C[C@@H]2COc3ccc(F)cc3O2)CC1 27897234 IXSSECMHELRRCG-MRXNPFEDSA-N 451.420 3.964 0 1 JHAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)NC(=O)N=C1O 28975584 RFQHKNUEBCERKP-UHFFFAOYSA-N 463.284 3.992 0 1 JHAF O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCOCC1 29044292 VWGHPHKDTXAJJF-RBBKRZOGSA-N 486.037 3.823 0 1 JHAF Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Cl)c(C)c1 40394302 TXDBKBXULDSLMV-UHFFFAOYSA-O 469.974 3.732 0 1 JHAF COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2cccc(C)c2)[C@H](O)CC3)c1 40395818 NTAWJBBPJMETRJ-DNQXCXABSA-N 466.559 3.583 0 1 JHAF CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]3[C@H](C)[C@H](O)O[C@]3(O)C=C12 40449337 VUBFFVCJUJKTKT-AICAFNDYSA-N 450.572 3.791 0 1 JHAF N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2 40976759 XUPAFAYCDTZDFV-QHCPKHFHSA-N 452.558 3.892 0 1 JHAF CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21 49112433 NFGMKGKKDCYXPD-UHFFFAOYSA-N 486.580 3.536 0 1 JHAF COCC(=O)O[C@]1(CCN(C)CCCC2N=c3ccccc3=N2)CCc2cc(F)ccc2[C@@H]1C(C)C 63758007 VAUNPLJVKPLDPO-VMPREFPWSA-N 495.639 3.821 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)NCCCN2CCCC2)co1 82074464 RXJJCKFXBLMCRM-XMMPIXPASA-N 490.604 3.567 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 82192730 UBYPYPGGIAREEY-NPBPGDFYSA-N 466.578 3.515 0 1 JHAF O=C1c2ccc(C(F)(F)F)cc2C(=O)N1C[C@@H](CO)N1CCC(c2noc3cc(F)ccc23)CC1 87722237 YPIYNYPMMRCRCR-INIZCTEOSA-N 491.441 3.822 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C 95679849 IUUJDXFVEZPDPG-GGUMNFRJSA-N 473.614 3.558 0 1 JHAF C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccccc2Cl)n1)C1CCCCC1 95755331 SMBXTNLZRHYFQI-MRXNPFEDSA-N 458.994 3.602 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccc1 95796184 PUDXRUQDXIQXQP-UZINWLIJSA-N 491.632 3.960 0 1 JHAF C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95901517 SNGIXDWGPLKZOT-QEJRMIRFSA-N 487.556 3.596 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO 95904083 WNHGXKKZDAYJOK-LSBZLQRGSA-N 454.358 3.583 0 1 JHAF COc1ccc(CNC(=O)c2cc3c(cc2CN(C)Cc2cccc(OC)c2C(=O)O)OCO3)cc1 95921392 ROSKQERDRZMWLB-UHFFFAOYSA-N 492.528 3.693 0 1 JHAF in-vitro CCCOc1nc(Cl)nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)n1 96172407 DQXRQLOTMDMWSD-YJBOKZPZSA-N 481.988 3.794 0 1 JHAF C/C=C\COc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 96270973 LFWFOPCPSVAVSZ-DSYXLKISSA-N 489.491 3.986 0 1 JHAF CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl)(C3)C2 100479625 WTVUKRPJCVXHGQ-SUXCYGLUSA-N 454.354 3.654 0 1 JHAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c(OC)c1 114347322 PJYYVACVVUDTRN-UHFFFAOYSA-N 457.490 3.610 0 1 JHAF C[C@H](C(=O)O)[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118925182 PEVHLEZBURCOSE-JPNWLUPVSA-N 480.686 3.836 0 1 JHAF Cc1nc([C@@](C)(CC2CC2)NC(=O)c2cc(OCC(F)(F)F)c(N3CC(F)(F)C3)cn2)no1 149239998 MVCJVZAKXBZXRD-GOSISDBHSA-N 475.418 3.615 0 1 JHAF O=c1cc(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(Cl)c1 169701506 BZIXVRBFZFFVBO-YZGWKJHDSA-N 479.339 3.733 0 1 JHAF O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc2c1C(=O)N(CCN1CCOCC1)C2 206066181 ATPCAVVTNVXRQZ-UHFFFAOYSA-N 481.556 3.770 0 1 JHAF O=C(Nc1ccn(-c2ccccc2F)n1)[C@H]1CC[C@@H](N2c3ccccc3OS2(=O)=O)CC1 261153763 PLGNLXVIIQOAPK-IYBDPMFKSA-N 456.499 3.653 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](C)O)cc1 299876986 GNRIEOWUHQBLAQ-SCEJROSVSA-N 456.627 3.887 0 1 JHAF COC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1OC 586938167 OFCQTZDSPSLKEK-MRXNPFEDSA-N 451.932 3.687 0 1 JHAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586945257 CCLUZCMWPYCNDL-UHFFFAOYSA-N 468.251 3.842 0 1 JHAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(C3=C(C)CC(=O)NN3)ccc2[nH]1 587181655 YMDHOWIQSRVYLX-LLVKDONJSA-N 476.322 3.758 0 1 JHAF COc1cc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)ccc1OCC(=O)NC(C)C 587225164 RLUDREDCDJFUEF-UHFFFAOYSA-N 462.300 3.603 0 1 JHAF CC(C)(C)OC(=O)N1CC(O[C@@H]2CC[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)C1 587582940 PQDGXNXSFYSLHH-RNHFSVANSA-N 453.491 3.891 0 1 JHAF CC(=O)c1ccc2c(c1)[C@]1(CCC[C@H]1c1nc(C)no1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633041 LTSCSWGDNHNAGG-WVMBUTMQSA-N 455.511 3.990 0 1 JHAF CC(=O)N[C@H](c1ccccc1F)[C@@]1(C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963145243 NKTASOBPHNIKHK-YVHKJVDXSA-N 463.531 3.621 0 1 JHAF COc1cc2c(cc1OC)[C@@](CO)(Cc1ccc(F)cc1)N(C(=O)c1ccccc1N)CC2 963150415 FJDXVLZWFZJEHH-SANMLTNESA-N 450.510 3.554 0 1 JHAF COc1cnc([C@@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cn1 963777349 PCSFUKZWVCPXPO-MHZLTWQESA-N 486.528 3.515 0 1 JHAF COc1cc([C@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc(OC)c1OC 1857638979 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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@@]12C 100773466 HJIKODJJEORHMZ-HUDGGPTGSA-N 494.713 3.780 0 1 JHAF endogenous,in-man CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC[C@H]1C[C@@H]2CC[C@@H]1C2 101282716 IAGOXDYBSMBVIL-JMTTVTNBSA-N 451.655 3.845 0 1 JHAF O=c1c(C2=CS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1 101723123 RPMNYXHLKFIATA-UHFFFAOYSA-N 482.464 3.937 0 1 JHAF Nc1ccc(S(=O)(=O)NCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 103273164 MYEOYBDZSXFYHY-AREMUKBSSA-N 499.080 3.998 0 1 JHAF Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3cccc(F)c3)ccc21 113984747 SANPYTGQVXVJIF-UHFFFAOYSA-N 488.523 3.730 0 1 JHAF Cn1cc(-c2cc(OCCN3CCCC3=O)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 143439744 XIAUEHZJYJILSR-QHCPKHFHSA-N 457.452 3.867 0 1 JHAF CN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(F)cc56)ccc34)cn2)CC1 147985954 IWDQHFKKTHSUKI-IDISGSTGSA-N 468.536 3.893 0 1 JHAF 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Cc1nc(NC(=O)CCC(=O)O)sc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587853149 PFAVNWVHAYVPFX-AYLIAGHASA-N 470.364 3.954 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc(N3CCOCC3)cc2)c2ccsc2CCN1Cc1cccn1C 962397117 JJFFLTWELSJVPG-MHZLTWQESA-N 493.629 3.623 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1c(C)n(CC(=O)O)c3ccccc13)NCC21CCOCC1 963190413 NTGIXRXPYBFDDB-DEOSSOPVSA-N 450.535 3.792 0 1 JHAF COc1ccc([C@@]2(CC(C)(C)C(=O)O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(OC)c1 963232532 OIMSGFUQPLAYGJ-HFZDXXHNSA-N 464.518 3.595 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](O)[C@@H](CO)C2)c(-c2cncs2)c1 1772635523 CCKMXRXKSDWCNL-KUHUBIRLSA-N 479.480 3.750 0 1 JHAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCN3c2ccc(C(F)(F)F)cc2)ncn1 1857581742 DUPCKWLECUXWCT-UPHUGPLXSA-N 484.530 3.686 0 1 JHAF COc1cc2c(N3CCN(C(=S)SC)CC3)ncnc2cc1OCCCN1CCCCC1 1857596033 MQHIHBFFTJRMKL-UHFFFAOYSA-N 475.684 3.663 0 1 JHAF COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1 1857757993 DNGLPAVFEOLFIO-UHFFFAOYSA-N 472.527 3.996 0 1 JHAF CC1=C[C@H](O)[C@H]2[C@](C)(CC[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@]32C)[C@]12Cc1c(c(C)c(C)oc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c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCN1CCOCC1 4213430 FLJOVAZSAOGUFR-YADHBBJMSA-N 496.446 3.920 0 1 JHAF NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCc4ccccc4)cc32)cn1 13580947 FEWHSJDAZCYSDK-JOCHJYFZSA-N 459.550 3.522 0 1 JHAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)Nc3ccccc3)CO[C@@H]12 25206922 WXZWMAHODXGKNG-MLHJIOFPSA-N 467.469 3.775 0 1 JHAF biogenic CO[C@@H](C)C(=O)N(c1ccccc1)C1(COC(=O)[C@@H](C)OC)CCN(CCc2ccccc2)CC1 28103156 KOOSDBJQDYAFAS-XZOQPEGZSA-N 482.621 3.710 0 1 JHAF COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)OC(C)(C)[C@@H]5C[C@@H]54)c3O)NC(=O)[C@@H]2OC)cc1 35049116 AISVMTZASACEBH-RSVMIURYSA-N 465.546 3.821 0 1 JHAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccn[nH]4)c3F)c3ccccc23)no1 70461165 GIZDORQBUDMTTI-UHFFFAOYSA-N 493.520 3.928 0 1 JHAF COc1cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)ccc1OC(F)F 73141778 DJGHLXOQQKKYFO-UHFFFAOYSA-N 459.405 3.768 0 1 JHAF CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](NCCc2ccccc2F)CC(C)(C)O3)CC1 82177688 IVHLZNVCRPTYFD-VWLOTQADSA-N 482.644 3.628 0 1 JHAF COc1cc2c(cc1CCCO)OC[C@@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)[C@H]2O 85593007 FEAGGOLUEOKSQW-IMIIGWPFSA-N 470.562 3.726 0 1 JHAF biogenic,in-vitro O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95875699 QUOXIPRDJDALTM-STROYTFGSA-N 459.565 3.882 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2 95889346 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Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 586878645 BZNKQSATXWAIMH-UHFFFAOYSA-N 477.542 3.924 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586939261 ZSUFXVZGJSKYGQ-INIZCTEOSA-N 458.609 3.837 0 1 JHAF O=S(=O)(Cc1nc2c(F)cnc(Br)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951454 VLDNYGSNMPNKER-UHFFFAOYSA-N 468.352 3.792 0 1 JHAF COc1cc(N)c(I)cc1-c1nc2cc(Br)c(C)nc2[nH]1 587180445 OTMFMSDVNNNFTE-UHFFFAOYSA-N 459.085 3.891 0 1 JHAF COc1cc2c(c(O)c1OC)C(=O)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)[C@@H](c1ccc(O)cc1)O2 587414036 VDBQSRPUQFWCLV-FTJBHMTQSA-N 477.469 3.726 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CCN(C)C)c2ccc(Br)cc21 587457478 IIIZNKZMSZQAQS-QHCPKHFHSA-N 473.367 3.876 0 1 JHAF CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587530277 FLRJXFGLSMFYMY-RUZDIDTESA-N 471.575 3.630 0 1 JHAF CCc1nnc2n1C[C@H](C(=O)n1nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c1=O)CC2 587667108 GXRHNQFWZQCYHX-QGZVFWFLSA-N 486.576 3.672 0 1 JHAF CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1nnnn1C 587762083 XCWHKWYSNPVNSW-XUSGNXJCSA-N 476.350 3.713 0 1 JHAF COC(=O)C[C@@]1(c2cccc(OC)c2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804946 DNBWPPMQSKOIGV-QKVFXAPYSA-N 452.320 3.946 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810845 XZGGWTZDGLYKQQ-LAJNKCICSA-N 450.304 3.772 0 1 JHAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962659390 FIOCXXWHOSKSNK-WUFINQPMSA-N 474.557 3.982 0 1 JHAF COc1ccc2c(c1OC)[C@](CO)(c1ccccc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963804801 AMAXISUOOUKSPH-NDEPHWFRSA-N 470.525 3.689 0 1 JHAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2OCC(=O)N3)CC1 1772590680 RTNGFMPUJGMFIJ-UHFFFAOYSA-N 463.460 3.989 0 1 JHAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccc(C(F)(F)F)cn3)cs2)CO1 1772620653 ZZHRZUNUORUAKI-NSTVUXKKSA-N 457.503 3.701 0 1 JHAF CC(C)=CCN(C(=O)CCN1CCN(C(=O)c2ccco2)CC1)c1ccc2c(C)cc(=O)oc2c1 1911584587 AEJVOPQJFPLNTR-UHFFFAOYSA-N 477.561 3.842 0 1 JHAF 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COc1cccc([C@]2(O)CCCC[C@H]2CN(C)CCNC(=O)c2cc(Cl)c(N)cc2OC)c1 45316246 OHGAQBAXUOYIOB-AVRWGWEMSA-N 476.017 3.679 0 1 JHAF C[C@H]1CC[C@H]2C(=O)O[C@H](CN3C(=O)c4ccccc4C3=O)CN2[C@@H]1c1ccc(Br)cc1 64454361 YRHPTZGPOAODBT-XWIOLROMSA-N 483.362 3.812 0 1 JHAF O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 64511800 SBUBLDQRAVGYHE-UHFFFAOYSA-N 493.869 3.576 0 1 JHAF NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccccc3)cc2-c2ccccc2)cc1 71316608 NLNVQIRPUYBKLP-UHFFFAOYSA-N 475.574 3.941 0 1 JHAF O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Cc2ccccc2)cc1 84596569 DKGSDPRVKABEPA-SANMLTNESA-N 468.557 3.883 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccncc1)[C@@H](C)CO2 95686921 JCQCFKOORMTWJU-RNHFSVANSA-N 482.625 3.826 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2 95687357 VMAZOCGVITXYGE-TWOQFEAHSA-N 473.536 3.794 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95701215 PLEKMPAXHSMPRR-OHUGHZGNSA-N 485.650 3.550 0 1 JHAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95795409 QXMNWFOSYHIOCR-LDKAYQBLSA-N 456.517 3.807 0 1 JHAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N4CCCCC4)O[C@H](CO)[C@@H]2O3)cc1 95899828 AUBKFHKIQKXYKR-LFSKCEFNSA-N 495.576 3.736 0 1 JHAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2cnc(N[C@H]3CCOC3)nc12 148256708 LAXMGBJPXBBLCA-INIZCTEOSA-N 487.568 3.946 0 1 JHAF NCCCCN(Cc1nccc2c3ccccc3n(CC(N)=O)c12)[C@@H]1CCCc2cccnc21 149489838 ABDLOXDCMBBRCJ-XMMPIXPASA-N 456.594 3.688 0 1 JHAF COc1ccc2cc([C@H](C)c3nc4s/c(=C\c5cccc(OC(C)=O)c5)c(=O)n4n3)ccc2c1 299867251 QAACJONHLGEQHT-WQKDKYNYSA-N 471.538 3.938 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 586945006 BBQLTGWQAUGPGC-ZDUSSCGKSA-N 455.458 3.894 0 1 JHAF CC(C)(SCC(=O)O)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 586959494 PESXOCVJOODATD-UHFFFAOYSA-N 492.540 3.587 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cccc(N)c5C(=O)O)[nH]c4c3)cc2)CC1 587250765 RLTLFNUKXBCZKZ-UHFFFAOYSA-N 498.587 3.553 0 1 JHAF Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587359959 KBLCGMIRLVCVRD-VWNXMTODSA-N 472.538 3.664 0 1 JHAF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3SCC2(CO)CO)[C@@H]1c1ccc(F)cc1 587374688 PKRGEMVUYXIJIQ-RDGATRHJSA-N 452.503 3.862 0 1 JHAF CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1 587388136 WUTWHZUARDQDKG-UZTOHYMASA-N 483.609 3.934 0 1 JHAF CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13CC(=O)c1ccc4c(c1O3)CCCC4)N2C 587518581 LOAPVOSFUXBVKS-MSWLAONRSA-N 498.620 3.772 0 1 JHAF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595193 JUNQTBJSULUZOX-ZBLYBZFDSA-N 476.481 3.992 0 1 JHAF O=C(OCc1ccccc1)N1CCO[C@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1 587661030 LARAGNMBTFDERD-QHCPKHFHSA-N 487.487 3.880 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(-c3cccnc3Cl)c(=O)nc2O)N1 587702769 FKGMPRFYHGKAOP-CFMSYZGJSA-N 479.737 3.686 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C(N)=O)cc2[nH]1 587786039 BLDIWVPWAIEQMN-UHFFFAOYSA-N 463.446 3.636 0 1 JHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 587867110 VQOWLPGRUGSYGN-UHFFFAOYSA-N 494.539 3.893 0 1 JHAF Cc1n(CC(=O)N2CC[C@@]3(C)c4ccccc4N(C)[C@@H]23)cc[n+]1Cc1ccc(Br)cc1 653796691 VJKCAFJPQIHSRF-DQEYMECFSA-N 480.430 3.861 0 1 JHAF CN1CCN(c2ccc(C(=O)OC3CCCCC3)cc2NC(=O)c2ccc(F)c(N)c2)CC1 1772588642 AVKUOEOZJRYWPN-UHFFFAOYSA-N 454.546 3.902 0 1 JHAF O[C@](Cn1cncn1)(Cn1cnc(SCc2ccc(Cl)cc2)n1)c1ccc(F)cc1F 1857593110 UFXCLFGSDFPOEW-HXUWFJFHSA-N 462.913 3.682 0 1 JHAF O=c1c2cc(OCc3c(-c4ccccc4)no[n+]3[O-])ccc2nc2n1CCc1c-2[nH]c2ccccc12 1857608972 KZORWXMUUZXVTA-UHFFFAOYSA-N 477.480 3.968 0 1 JHAF COCCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cccnc2c1O 1857648901 ZGTNWRUHUJIEBE-HXUWFJFHSA-N 459.590 3.908 0 1 JHAF O=C1C[C@H]2[C@H]3C(=O)c4c(O)cccc4[C@@]4(C3=O)c3ccc(O)c5c(O)ccc(c35)[C@@]24c2cccc(O)c21 2356434146 HDLPRNWPQXNMHN-SHKIOPMJSA-N 490.467 3.846 0 1 JHAF CC=Cc1cc(OC)c(O[C@H](COC(C)=O)[C@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 2356484248 OFNSXAPLPGBYCH-DHIUTWEWSA-N 476.522 3.807 0 1 JHAF COC(=O)[C@H](C)CC[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356659522 HNUUVRPPAXFVNX-OCWYNQRSSA-N 480.686 3.534 0 1 JHAF Cc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)cc1 61908631 IZCOXRIRVJFCQN-MHZLTWQESA-N 476.598 3.890 0 3 JHAF CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 95598688 MVZQUTSLHZCMRP-UHFFFAOYSA-N 452.555 3.606 0 3 JHAF CC1(C)C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 12531565 LKYMXJLKKYATSO-NBMBROAQSA-N 480.646 3.843 0 1 JHAF biogenic CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c12 15956422 LWLBUSOQAXVEBV-LJQANCHMSA-N 469.559 3.936 0 1 JHAF biogenic COc1cccc(C(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@H]2CCCO2)c1 20295816 KKXWVTPEXDUJQE-OAQYLSRUSA-N 463.534 3.860 0 1 JHAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1Cl 29125681 ZFOYDSHYVRGALN-UHFFFAOYSA-N 461.386 3.785 0 1 JHAF C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc([C@](C)(F)C(F)(F)F)cc1 40423546 MMYLQVAQWGZWTJ-UZLBHIALSA-N 459.509 3.766 0 1 JHAF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccncc2)cc1OC 40951148 LVMFRJZEFUGGFU-HSZRJFAPSA-N 491.588 3.574 0 1 JHAF CN(C)CCN1C(=O)c2cccc3c(N4CCN(C/C=C/c5ccccc5)CC4)ccc(c23)C1=O 45254142 PEALLEYTQKNPPQ-JXMROGBWSA-N 468.601 3.833 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5ccc(O)cc5O4)ccc3O[C@@H]2CO)ccc1O 71317144 RIVWCRMDCIGKGL-AMDXRBSFSA-N 450.443 3.686 0 1 JHAF CCC(=O)N1CC2(CN(Cc3ccccc3Cl)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95868661 VFNFANPWAPFICX-NRFANRHFSA-N 453.970 3.869 0 1 JHAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@H](CO)N3)c1 95878014 PXVMOEJOTZHGPM-HRNNMHKYSA-N 480.586 3.909 0 1 JHAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO 95904050 QFSNHFHDQKKUQI-JLMWRMLUSA-N 463.529 3.724 0 1 JHAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(O)cc1 113879089 BFMNYYOCYKNLAR-HXUWFJFHSA-N 457.914 3.840 0 1 JHAF COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCC(=O)NO 114299519 FRKXHSZOCMPQBJ-UHFFFAOYSA-N 491.907 3.805 0 1 JHAF CC(C)CCOc1ccc(-c2csc(NC(=O)Cc3cccc4c3c(=O)n(C)c(=O)n4C)n2)cc1 117160065 YGJKAILDLPIFCZ-UHFFFAOYSA-N 492.601 3.967 0 1 JHAF CC[C@](C)(CNC(=O)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1)N1CCOCC1 166587590 SYXKCQONZQFWGO-RUZDIDTESA-N 454.546 3.604 0 1 JHAF CC(C)CN(Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1 169341946 FEUVFGALYVKUEI-UHFFFAOYSA-N 472.632 3.989 0 1 JHAF COc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O 209717757 BLMJCZYOVGFZLV-IBGZPJMESA-N 469.497 3.756 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)[C@H](C)C3)cc2)n1 223593915 RXOIEVNFPZYLQV-XQBPLPMBSA-N 452.603 3.767 0 1 JHAF CC(=O)NC1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)c(F)c3)c(F)c2)CC1 224792105 ORFJGDXOUVKDBS-UHFFFAOYSA-N 486.544 3.565 0 1 JHAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)c1 586936088 MVMOAXTZXIUGJN-UHFFFAOYSA-N 467.267 3.906 0 1 JHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587140673 IKHSLWCHBITFRN-SFHVURJKSA-N 473.979 3.825 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(N(C)C)cn5)nc4c3)cc2)CC1 587195489 WBPUQTSNJBCSLA-UHFFFAOYSA-N 483.620 3.733 0 1 JHAF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c2)c1 587235304 NACKJYSTEBUHCA-UHFFFAOYSA-N 451.530 3.936 0 1 JHAF O=C(O)CCC(=O)NC[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332733 MFNXCRCBUDZWMS-AZGAKELHSA-N 481.451 3.906 0 1 JHAF COC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccc(F)cc1 587731865 LNHHLGINEJJVME-MQJDWESPSA-N 478.293 3.905 0 1 JHAF Cc1nn(C)cc1C(=O)[C@H](C)[C@@]1(c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587754886 FIXJNPHPLYKCPQ-PSVOKBTDSA-N 488.405 3.969 0 1 JHAF CC(C)c1nn(C)c(N2CCOCC2)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587760591 YZEMJGBUZUWYCK-XCLFUZPHSA-N 451.384 3.905 0 1 JHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ncc(I)s2)N1 962697168 FKHVWVFBKUFDAA-MWLCHTKSSA-N 472.201 3.594 0 1 JHAF COc1ccc([C@]2(CCS(=O)(=O)c3ccc(C)cc3)NCCc3nc4ccccn4c32)cc1OC 962984645 FKONCQVZBKNVDV-MHZLTWQESA-N 491.613 3.913 0 1 JHAF Cc1c(O)ccc2c1[C@](c1cc(F)cc(F)c1)(c1ccc(C3OCCO3)s1)N[C@H](C(=O)O)C2 963526904 PBQUYDKVHRBDSB-XDHUDOTRSA-N 473.497 3.977 0 1 JHAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CC(=O)N4CCCC[C@H]4C3)cc2)[C@@H](N(C)C)C1 1772578183 DTTUOFDETVFGDY-RELGLDOUSA-N 464.629 3.865 0 1 JHAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)CCC(C)(C)O3)CC2COC2)cc1OC 1772606610 TZLVJZORPRFLKP-UHFFFAOYSA-N 461.580 3.645 0 1 JHAF O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1cccc(CO)c1 1772633248 MXOKNKPVSNPWNS-UHFFFAOYSA-N 456.506 3.665 0 1 JHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc(C(F)(F)F)c2)C[C@@H]1c1cccs1 1772637787 FOLUYOXJCLQGHM-GOSISDBHSA-N 472.554 3.982 0 1 JHAF Cc1nc2sc(C(=O)NC[C@@H](C)c3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(F)c3)c(N)c2cc1F 1857614539 HPKDXUMDAFPRKD-WQVCFCJDSA-N 471.577 3.939 0 1 JHAF Cc1cc(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c2cc(F)cc(F)c2n1 1857619317 JDEFBDPVOWECAN-DOMZBBRYSA-N 494.468 3.937 0 1 JHAF O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2COC2)c1 1857650597 ZDUUJAZQZQAJEO-DENIHFKCSA-N 465.594 3.730 0 1 JHAF CC1=C(CO)C(=O)O[C@H]([C@@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C=CCC(=O)[C@@]32C)C1 2356669055 LOHQECMUTAPWAC-BXQCSDMTSA-N 468.590 3.561 0 1 JHAF COc1cc(CC[C@H](O)CC(=O)[C@@H](CC2=CCN=C2)Cc2ccc(O)c(OC)c2)ccc1O 2356815974 CXGSJYGSQOLVMN-RTWAWAEBSA-N 453.535 3.628 0 1 JHAF COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 36386539 WBXCHZGGHNQLAF-PIXQIBFHSA-N 488.650 3.953 0 3 JHAF O=C1CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](c2ccccc2)CO1 61948416 QBBIMMXCZAIXEW-WNPVASJFSA-N 478.589 3.545 0 3 JHAF COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCC(C)(C)CO)cc1OC 767384 YOMNBKPNRRDNAK-TZIWHRDSSA-N 491.382 3.693 0 1 JHAF 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CC(C)c1nn(C)c(N2CCOCC2)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587760635 ZMIYKFSGMXSZNE-ZUOKHONESA-N 451.384 3.905 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCC(=O)N3CCOCC3)cc2)N1 587766186 MHPZGDMIEMFROW-NPMXOYFQSA-N 477.374 3.624 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)N1 587767192 JDCNCOAZCNNLCM-CYBMUJFWSA-N 461.331 3.952 0 1 JHAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3[C@H](CCN3c3c(F)cccc3F)C2)n1C 653737552 YZMAJSYJKLQFNB-CRAIPNDOSA-N 460.554 3.750 0 1 JHAF COc1cccc2c3c(cnc12)CCN[C@]3(C)c1ccc(NC(=O)c2cccnc2C(=O)O)cc1 963036870 PCHQFOYWKRDSCP-HHHXNRCGSA-N 468.513 3.998 0 1 JHAF Cc1nn(C)cc1C(=O)[C@@H](C)[C@]1(c2cn(C)nc2C)c2cccc(Br)c2CCN1C 963269041 DOZLJNQPQPGCDJ-QKFKETGDSA-N 470.415 3.783 0 1 JHAF Cc1ccc(C(=O)C[C@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1 963732426 SQIFNSYVSHRACK-IALVYGIMSA-N 486.568 3.597 0 1 JHAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@H]2c2ccc(F)nc2)c1 1857565604 PKZSTHBGNYEKDH-PKTZIBPZSA-N 455.493 3.906 0 1 JHAF CCOC(=O)CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1 1857573604 HPPHJKXAMLTMLI-UHFFFAOYSA-N 463.968 3.918 0 1 JHAF CNc1[nH]c(=N[C@H]2[C@H]3CC[C@@H]2CN(c2nnc(C)o2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1 1857652959 BNHFLYBZGFEONI-CWPLJXCYSA-N 478.576 3.527 0 1 JHAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356406454 WYFIQVNXXJQURD-NAVOZUGXSA-N 487.522 3.765 0 1 JHAF CO[C@@]12C(=O)N(C)C(=O)[C@]1(O)c1c([nH]c3cc(Cl)ccc13)-c1[nH]c3cc(Cl)ccc3c12 2356540819 AFSTYHWLXPLSTJ-YADHBBJMSA-N 456.285 3.665 0 1 JHAF Cc1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)Nc5ccc(F)cc5F)C4)nc2-3)cc1 104179518 CBTRTQWOMAIABJ-MRXNPFEDSA-N 479.491 3.513 0 3 JHAF CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCc1cccc(C(F)(F)F)c1 203472603 YKTOLWAKURPJKA-WZONZLPQSA-N 464.484 3.951 0 3 JHAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]43[C@@]21C 299813082 AZGNIKZHFDJEPU-SDCURSMXSA-N 498.572 3.772 0 3 JHAF in-vitro CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCN1CCCC1=O 4310682 UHLGYSVWKHODAR-DNQXCXABSA-N 459.587 3.846 0 1 JHAF COc1cc(O)c2c(c1)CCc1c(O)cc3c(c1-2)O[C@H](c1cc(OC)c(O)c(OC)c1)[C@@H]3CO 13380127 GQYIDNGAAYLXIV-CRICUBBOSA-N 466.486 3.804 0 1 JHAF biogenic CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(C[C@@H]1CCCO1)C[C@H]1CCCO1 13747412 DHXMNCNMFKLDSV-KDURUIRLSA-N 467.632 3.960 0 1 JHAF Cc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)N2CCOCC2)c2ccccc2)CC1 40423370 PUGPDYKKGKTOQZ-YKSBVNFPSA-N 468.646 3.909 0 1 JHAF CC(C)CC(=O)c1c(O)c(C=O)c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c1O 45389085 JINZJFKZMGSFPI-UHFFFAOYSA-N 488.489 3.594 0 1 JHAF O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)n1 82154366 PTOHTFKIEXXAOA-UHFFFAOYSA-N 474.290 3.581 0 1 JHAF O=C(NCCCN1CCCC1=O)c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 82181469 IAWVVLAFCXPVMX-GGAORHGYSA-N 469.626 3.724 0 1 JHAF CCCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 84618504 YDCZGNDUNVJAGP-XZOQPEGZSA-N 493.570 3.878 0 1 JHAF CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1 95579983 YZWDIMZALKFOTP-NRFANRHFSA-N 452.672 3.594 0 1 JHAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1ccccc1Cl 95884935 GUVHMJZWWKGHIT-ZQRMPTRQSA-N 493.431 3.809 0 1 JHAF CC(C)n1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)n3)c2)cn1 101503557 UKAROZPZMLBYFI-FNFGXUONSA-N 472.593 3.840 0 1 JHAF O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3cccc(F)c3)CCC1)NCC2)c1cccnc1 114979138 XXIOVZFFIAAKTN-VWLOTQADSA-N 481.593 3.887 0 1 JHAF O=c1[nH]c2sccc2c(=O)n1-c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 201172901 OHSRIJBDPIVOLC-UHFFFAOYSA-N 473.963 3.535 0 1 JHAF Cc1nc(N[C@H](C)c2cccc(S(=O)(=O)NCCO)c2)cc(-c2ccc3ncsc3c2)n1 205342978 IYQQNEQYKBKFBT-CQSZACIVSA-N 469.592 3.505 0 1 JHAF C/C=C(\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 255228039 LRRBQWHWKJDDAW-XSTACDCCSA-N 492.697 3.700 0 1 JHAF COCc1cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCN(C)C)ccc1OC 299840312 UYGJHIPTYRITMS-AREMUKBSSA-N 489.616 3.528 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc(Cl)cnc4[nH]3)cccc12 586943601 GBNJVEJKAXUJNW-SFHVURJKSA-N 487.029 3.979 0 1 JHAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Cl)cc(Br)c4[nH]3)c2N)C1 586954531 CMZCITWDVQLZLO-UHFFFAOYSA-N 455.765 3.546 0 1 JHAF CCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@]34CC(=O)c3cc(C)cc(N)c3O4)OC2=O)cc1 587401220 UFIIGMQESSVSNI-RXDRQECZSA-N 494.544 3.747 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587807106 LLWZDLZCOIVRKF-YTEVENLXSA-N 480.330 3.515 0 1 JHAF COC(=O)C(C(=O)OC)c1cc(OC)n(CC[C@@H](c2ccc(F)cc2)c2ccco2)c1OC 587944841 HYGHYNOMLLTOAF-KRWDZBQOSA-N 459.470 3.889 0 1 JHAF C[C@]1(c2cccn2S(=O)(=O)c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962703360 IOFNFZJSDLXVOM-RXVVDRJESA-N 482.455 3.745 0 1 JHAF CCO[C@@H]1C[C@@]2(NCCc3cnc4c(OC)cccc4c32)[C@@]12CCCN(C(=O)C(F)(F)F)C2 963057795 OMPZDYYXBWHVLB-YSZBQJHXSA-N 463.500 3.564 0 1 JHAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)nc1OC 963069532 UNYWNUKHFBIYQQ-SFYKDHMMSA-N 497.548 3.667 0 1 JHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1ccc(OC(F)(F)F)cc1 1857542986 JTUYVLUBMNQGSQ-UHFFFAOYSA-N 499.449 3.952 0 1 JHAF O=C(/C=C/c1ccc(F)c(F)c1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 1857579427 CFPLHFPEQVSJML-CSKARUKUSA-N 475.495 3.572 0 1 JHAF CCOC(=O)[C@@H]1CN(CCn2c(O)nc3ccccc3c2=O)CC[C@@H]1c1ccc(C(F)(F)F)cc1 1857761842 ZBDRSTNWIJMPOU-UYAOXDASSA-N 489.494 3.790 0 1 JHAF Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2-c2cccc(F)c2)C3)ccn1 1857763277 IYIBGNHADBXKGT-UHFFFAOYSA-N 476.533 3.941 0 1 JHAF CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)O[C@@H](C)[C@H]1OC(=O)C(C)C 2356798637 SSQVYIIIOZZEAD-MMGCJVFTSA-N 475.582 3.816 0 1 JHAF Cc1cccc(CCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)c1 13545659 LZDOXAAFZQJGPI-UIOOFZCWSA-N 474.649 3.907 0 3 JHAF CC1(C)C[C@@H](N(CCCN2CCCC2=O)C(=O)CCc2ccccc2)c2cc(C(N)=O)ccc2O1 758588 ZNOGZEXFKYLOPX-HSZRJFAPSA-N 477.605 3.862 0 1 JHAF Cc1cn(CC[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 13491291 JKNDCDNZAVZXBO-RUZDIDTESA-N 456.542 3.605 0 1 JHAF CCOC(=O)NC(=O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21 13601302 BGFXSSVZNPEQDR-INIZCTEOSA-N 477.286 3.517 0 1 JHAF CC(C)c1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1 27420791 YENFXTHFLMOIAQ-RXVVDRJESA-N 450.514 3.623 0 1 JHAF CCOC(=O)CCCNC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(C(=O)OC)c(C(=O)OC)cc3C=C[C@@H]12 27526459 XLTVZYUJZJHLKM-ZFWHIUCFSA-N 485.577 3.810 0 1 JHAF Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CNC6CCNCC6)c45)ccc32)c1 28902981 BFBSQOKQECCEPF-UHFFFAOYSA-N 470.556 3.852 0 1 JHAF Cc1cc(C(=O)N2CCc3cccn3-c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C 42891583 GIDXBRNENMHUMO-SANMLTNESA-N 499.615 3.751 0 1 JHAF CCN(CC)C(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553697 IAEKXQBVMAKSHL-WDOULJOOSA-N 472.655 3.956 0 1 JHAF biogenic N[C@H](Cc1ccccc1)C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 45302122 LGYKKWYHANSBMK-JOCHJYFZSA-N 481.556 3.935 0 1 JHAF CN(CCCCOc1cccc(Br)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 49013666 DYBGUUNVWVQPKR-JOCHJYFZSA-N 495.368 3.998 0 1 JHAF C[C@H](Oc1cc(-c2cnn(CC3CN(CC(N)=O)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 72183843 ZLWXGIXHQBMQNJ-LBPRGKRZSA-N 493.370 3.530 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)[C@H](C)CN3)cc1 82211396 JYXJTNHIWAFDQS-CYBMUJFWSA-N 488.375 3.922 0 1 JHAF O=C(O)C[C@@H](NC(=O)c1cc(=O)n(-c2ccc(F)cc2F)[nH]1)c1cccc(Cl)c1Cl 95557292 RJIGPSGMKTUBKR-CYBMUJFWSA-N 456.232 3.696 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95688320 IAEXBJMXVKONHW-YGKZAACZSA-N 472.561 3.906 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2 95690714 FHXMSJACTAYBFY-DFIYOIEZSA-N 497.640 3.619 0 1 JHAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)O3)cc1 95729308 VYOBREYZYLLZHV-BVFVYWQFSA-N 490.604 3.504 0 1 JHAF O=C(C[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95907266 ILKSBHKNMUZCNR-UODIDJSMSA-N 474.557 3.824 0 1 JHAF C[C@H](CN1CC[C@H](CNC(=O)c2ccc3ccccc3c2)N[C@H](CCN)C1=O)c1ccc(Cl)cc1 206896323 HKNGQTNXBWWWPO-WGURPXDASA-N 493.051 3.935 0 1 JHAF COc1nc2ccccc2c(=O)n1C[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)CC1 299865494 UAXHYMONZCPFME-MEMLXQNLSA-N 460.578 3.560 0 1 JHAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1 586950429 VZLZTXPWLGIKDX-UHFFFAOYSA-N 470.576 3.589 0 1 JHAF COc1cc(Br)c([C@H](N)c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1OC 586974174 CDYWPWIUHMKUCN-VIFPVBQESA-N 466.645 3.805 0 1 JHAF O=C(CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024062 MJWPTURRPLSJTR-UHFFFAOYSA-N 473.312 3.508 0 1 JHAF O=C(c1ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2c1)N1CCN(CCO)CC1 587145232 JIHGZDAYEWKFTN-UHFFFAOYSA-N 458.537 3.710 0 1 JHAF CC(C)(C)OC(=O)N(Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C[C@@H]1CCCO1 587196953 DJVRTPWUAHPACB-INIZCTEOSA-N 454.531 3.538 0 1 JHAF CC1=C(c2ccc3nc(-c4ccccc4N(C)C(=O)c4ccccc4N)[nH]c3c2)NNC(=O)C1 587198044 FHZGVCZEHDMGDP-UHFFFAOYSA-N 452.518 3.844 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c12 587230622 GJMVYSFNXNGGQG-UHFFFAOYSA-N 479.562 3.702 0 1 JHAF N=C(NCc1cc(-c2ccccc2)ccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653846262 PJLPZLKAPWLCAH-VWLOTQADSA-N 499.615 3.753 0 1 JHAF CCOC(=O)C(F)(F)[C@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962620907 BBSSFFKQPFOGMC-KKSFZXQISA-N 455.454 3.549 0 1 JHAF Cn1cccc1[C@]1(C(=O)Nc2ccc(F)c(F)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962982333 WZFNOSCZROBVIL-ZHRRBRCNSA-N 481.833 3.716 0 1 JHAF COc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4cccc(C)c4C)CC3)c1-2 1772579983 YCDKBLKJPZTRIS-UHFFFAOYSA-N 489.620 3.699 0 1 JHAF CN(C)c1ccc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)cn1 1772609912 CHQUCFGJABTPSU-UHFFFAOYSA-N 456.485 3.649 0 1 JHAF CCN1CCN(Cc2ccc(=Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)[nH]n2)CC1 1857641771 DRMSOWKGUXWJOV-UHFFFAOYSA-N 489.603 3.615 0 1 JHAF COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1 36388567 NOGZPEGTWBKTJI-GHTZIAJQSA-N 466.534 3.656 0 3 JHAF COc1ccc(CCN2C(=O)c3ccccc3[C@@H]2c2nnnn2Cc2ccccc2)cc1OC 95603043 WYRNZVXZBXTVIM-XMMPIXPASA-N 455.518 3.527 0 3 JHAF COc1ccc(F)cc1-c1cc(NC=O)c2ncc(-c3cccc(C(=O)NCCN(C)C)c3)n2c1 205232926 FYFHVKQSSHFNLS-UHFFFAOYSA-N 475.524 3.676 0 3 JHAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 789265 HVMFTPJXMGVEDQ-QFIPXVFZSA-N 455.599 3.776 0 1 JHAF Cc1cccc(N2CCN(C(=O)c3ccc(N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(N)c3)C[C@H]2C)c1 3019870 PWXXYAXGZLGLHI-AKFKNWHVSA-N 497.643 3.714 0 1 JHAF O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc3c(c1)OCO3)N(S(=O)(=O)Cc1ccccc1)C2 13559278 FHUOADKWURAAFC-XMMPIXPASA-N 460.511 3.692 0 1 JHAF COC(=O)CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682660 DKTUEVOKTCNLNR-UHFFFAOYSA-N 486.409 3.601 0 1 JHAF CCCCS(=O)(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C 13743841 YPFMMMZKYKDYMO-UHFFFAOYSA-N 476.687 3.696 0 1 JHAF COc1cc(OC)c2c(c1)O[C@]1(c3ccc(OC)c(OC)c3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O 14687672 LVGAHKPUZPMMOH-ISCKJPLLSA-N 464.514 3.745 0 1 JHAF biogenic Cc1c2cnn(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c(=O)c2c(C)n1Cc1ccccc1 20417104 BBKGRRYEQDPOQX-QGZVFWFLSA-N 472.545 3.512 0 1 JHAF CCN1CCN([C@@H](CN2CCN(C[C@@H](C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 22927963 RYDUDODXFYAIDL-KCWPFWIISA-N 466.645 3.641 0 1 JHAF CC(C)(N)CN[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O 26825473 DPOBKTPNTADMMP-XMMPIXPASA-N 481.604 3.709 0 1 JHAF O=C(NCCc1ccccc1)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O 27557300 HOCVXASZKIVCBN-NRFANRHFSA-N 452.447 3.581 0 1 JHAF CN(Cc1ccccc1)C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 28767082 UIXKNVCEORLEET-GOSISDBHSA-N 483.515 3.650 0 1 JHAF C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)N[C@H](C)c1ccccc1 28824498 LOWBZEZKDPHGMC-RBUKOAKNSA-N 458.566 3.897 0 1 JHAF CCOC(=O)[C@@]1(C)Oc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2NC1=O 35850829 CYBXWNVHDIVVDR-DEOSSOPVSA-N 491.466 3.612 0 1 JHAF CN(C)C(=N)c1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2C(=O)Nc2ccc(Cl)cn2)cc1 40409096 HYPPABYEHFZYGO-UHFFFAOYSA-N 499.980 3.530 0 1 JHAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@@H](O)c1ccccc1C 72112235 CYDGQBHOJGVFBF-QHCPKHFHSA-N 474.966 3.703 0 1 JHAF CCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC 82197163 IQEPIYPWEXAZRV-ISKFKSNPSA-N 468.594 3.853 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 82199308 XXOBJNLXLMHSSF-NOZRDPDXSA-N 498.620 3.861 0 1 JHAF COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccc(C)cc2)c1 84687153 LXGHDKALMPGMCW-VJBWXMMDSA-N 458.470 3.753 0 1 JHAF Cc1cc(C)c(Nc2nc(N)nc(NC3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)n2)c(C)c1 84711230 OLDGEWWNPIWTAN-UHFFFAOYSA-N 495.653 3.603 0 1 JHAF O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95599928 PPRIPOGZPUMIQS-NSVAZKTRSA-N 459.565 3.882 0 1 JHAF CN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCC(Cc2ccccc2)CC1 95879356 ASXKBFMQLIXKLY-ANHREMPLSA-N 497.639 3.590 0 1 JHAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1 95888121 SIQGFWDHRBUIBZ-IEIRFRATSA-N 480.565 3.546 0 1 JHAF CCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1 96927475 SNGBOYNSHPJXDH-UHFFFAOYSA-N 450.564 3.676 0 1 JHAF Cc1c(Cc2cccc(NS(=O)(=O)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12 103283469 NISGOINEQGAHOU-UHFFFAOYSA-N 493.969 3.624 0 1 JHAF C[C@@H]1CN(c2ccc3[nH]c(-c4n[nH]c5ccc(NC(=O)[C@@H]6CC6(F)F)cc45)nc3c2)CCO1 146977141 ZBBDKEHQTOTGRO-WBMJQRKESA-N 452.465 3.925 0 1 JHAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 169360580 YMIFNYJAQYOIPZ-LVCKIWLXSA-N 494.607 3.703 0 1 JHAF COc1ccc([C@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 169689253 VKAZDQDHIIEBSV-VXKWHMMOSA-N 460.442 3.903 0 1 JHAF CCOC[C@@]1(c2nnc(C)o2)N[C@@H](c2nc(-c3ccc(F)cn3)c[nH]2)Cc2c1[nH]c1ccccc21 169702926 CHMXVWCAPWMNFD-CJFMBICVSA-N 473.512 3.951 0 1 JHAF CO[C@]12C=C[C@@]3(C[C@]14CCC(C)(C)[C@H]4O)[C@@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5 169716261 ZKAKTJKHXAIHBA-LHNBZXROSA-N 463.618 3.944 0 1 JHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(C[C@@H]2CCCO2)C1=O 201207343 CCGFQTFGMQPCOG-YWPGGMHHSA-N 451.611 3.692 0 1 JHAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CC(=O)N(C)C)Cc2ccc(Cl)cc2)c1 205413122 YVCKKYHKNUOKDB-SANMLTNESA-N 470.013 3.607 0 1 JHAF Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCC[C@H](N)C3)n2)n1 211010440 OHXQPUAQXWTIOM-HNNXBMFYSA-N 454.460 3.527 0 1 JHAF O=C([C@@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl)N1CCC1 218370392 HMDZQNVGVILYNN-FQEVSTJZSA-N 489.885 3.911 0 1 JHAF COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(Cl)c(F)cc5[nH]4)CC3)c2c1 219132988 HGHJHUWNOJYVIA-UHFFFAOYSA-N 455.921 3.954 0 1 JHAF O[C@@H](COc1cccc(-c2ccc3ncn(C4CNC4)c3c2)c1)CN1CCc2ccccc2C1 220066383 BUILFHCOJDMYMF-RUZDIDTESA-N 454.574 3.646 0 1 JHAF O=C1CCCC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)O1 254047110 KRVKQAWGUHEFMY-DQEYMECFSA-N 478.589 3.545 0 1 JHAF CCN(C)c1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12 261183499 WQPBWBWGQVPSAJ-UHFFFAOYSA-N 474.609 3.603 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)[C@H](C)O)cc1 586939995 YRGJUDJWORGYPF-XXFAHNHDSA-N 463.865 3.644 0 1 JHAF O=S(=O)(N[C@H](c1ccccc1)c1nc2c(Br)ccnc2[nH]1)c1ccc(F)cc1 587169617 FBWLVYIIHKLYGY-MRXNPFEDSA-N 461.316 3.927 0 1 JHAF Cc1ccc([C@@]2(c3c(N)sc4c3CCS(=O)(=O)C4)CC(=O)c3cc(C)cc(N)c3O2)cc1 587408301 AOXGQDNRZSRJEM-XMMPIXPASA-N 468.600 3.909 0 1 JHAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587703597 RCACZIVRGSSTLP-WIUDPPPLSA-N 494.748 3.937 0 1 JHAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587763627 KPDNLIXDJMRKFU-XUSGNXJCSA-N 482.350 3.588 0 1 JHAF Cc1cc2c(cc1F)[C@]1(CCC(=O)[C@H](Cc3ccc(I)cc3)NC1)NCC2 962373701 IWGNZZUDORUYBY-RBBKRZOGSA-N 478.349 3.644 0 1 JHAF Cn1nnnc1COc1ccc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962649199 ZOCJDVYVRYTAHX-YIXXDRMTSA-N 452.562 3.625 0 1 JHAF COC(=O)COc1ccccc1[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963137966 IEMHOUUXIZGXFG-AREMUKBSSA-N 476.529 3.626 0 1 JHAF CN1C(=O)[C@@]2(c3cc(Cl)cc(Cl)c31)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963138218 HUESONRXMUEUDV-RNODOKPDSA-N 484.361 3.916 0 1 JHAF O=C(O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1 1772580188 KECHWBXSWDUXLA-UHFFFAOYSA-N 464.503 3.834 0 1 JHAF C[C@@H]1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1C 1772639263 WEPYKHOJTKMFPG-CYBMUJFWSA-N 453.484 3.856 0 1 JHAF CC=C(CO)C(=O)OC[C@@H](CC=Cc1ccc(OC)c(OC)c1)[C@H](O)c1ccc(OC)c(OC)c1 2356767459 BQQFAOMDYVWPBU-QFQXNSOFSA-N 486.561 3.956 0 1 JHAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356856127 RXJQWYRQNCATLM-WMTXJRDZSA-N 455.624 3.921 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1 61907049 MTGVFDBLJAELCJ-JOCHJYFZSA-N 460.983 3.648 0 3 JHAF COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C(=O)NCCCN3CCCC3=O)c2c1 61948026 QFRNRTUIJKVQIK-UHFFFAOYSA-N 486.615 3.723 0 3 JHAF COc1ccc(C2=Nc3ccccc3N(C(=O)c3cnccn3)[C@@H]2C(=O)NC2CCCC2)cc1 169340922 MCCQWNUPHHTMMI-DEOSSOPVSA-N 455.518 3.694 0 3 JHAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 772047 GJHOFYQZHZIWET-FPOVZHCZSA-N 466.340 3.673 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC 4296701 DFGZEGFWVCDFHF-DWKQQRLGSA-N 470.566 3.718 0 1 JHAF CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@@H](NC(=O)c1ccc(C(=N)N)cc1Cl)c1ccccc1 13779883 YIEDABQHPAWWKL-QFIPXVFZSA-N 499.011 3.835 0 1 JHAF C=CCN1CC(=O)N2[C@@H](c3ccc(OC(C)C)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15954572 JSTXBRBBTWDIMI-RLWLMLJZSA-N 459.546 3.835 0 1 JHAF biogenic Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2ccccc2Br)c1=O 16079265 JVPOADUPVCMRQB-UHFFFAOYSA-N 468.395 3.886 0 1 JHAF COc1ccc([C@@H](CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCN4C)n2)cn1 28568930 ZSYFEFOBOJYQCG-QGZVFWFLSA-N 467.595 3.780 0 1 JHAF CN(C)CCN1CCN(C(=O)c2cc(-c3ccc4c(c3)Cc3cn[nH]c3-4)c(-c3ccncc3)o2)CC1 64510749 ODARJJPHVIUCAP-UHFFFAOYSA-N 482.588 3.622 0 1 JHAF COc1ccc([C@H]2CC(c3ccc(N(C)C)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 70459610 UOGQZVTZTMRSJQ-XMMPIXPASA-N 450.564 3.764 0 1 JHAF CN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1 72117083 LMEWQZBERYWCFU-NRFANRHFSA-N 456.477 3.623 0 1 JHAF O=C(N[C@@H](Cc1ccccc1)C(=O)OCCc1ccccn1)c1coc(-c2ccc3c(c2)OCO3)n1 82081005 RXAOTLTWNFXTNP-NRFANRHFSA-N 485.496 3.592 0 1 JHAF CCCCOCCCNC(=O)[C@@H](NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1)C(C)C 82082068 DVJPRYDMFUUGSJ-NRFANRHFSA-N 477.627 3.905 0 1 JHAF NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82085064 DIZCWSDAVAVDLN-LJQANCHMSA-N 481.578 3.567 0 1 JHAF O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1 82157891 LRSZNMCVFHOKHV-QHCPKHFHSA-N 485.466 3.592 0 1 JHAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@H](c2ccccc2)CN3)cc1 82208484 RTPPQPBWCAZLSD-QHCPKHFHSA-N 454.530 3.694 0 1 JHAF COc1cccc([C@H]2O[C@H](CC(=O)NCC(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC 84711388 YUHVAVFVDMONCO-NFBKMPQASA-N 470.909 3.900 0 1 JHAF COc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1 95559169 FXZYWCNWWRAMSO-UHFFFAOYSA-N 482.409 3.877 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)CC1CC1 95854589 SDJYLABYIVPCPJ-UNVFRBQDSA-N 494.636 3.821 0 1 JHAF CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl)(C3)C2 100479637 WTVUKRPJCVXHGQ-RKOMNEFPSA-N 454.354 3.654 0 1 JHAF Cc1c(S(=O)(=O)Nc2cccc(-c3nnn(CC(=O)O)n3)c2)sc2ccc(C(C)C)cc12 114593327 ZJRKUGJQOWVYRN-UHFFFAOYSA-N 471.564 3.872 0 1 JHAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3cccc(C(F)(F)F)c3)cc2N1 116255236 NOYYKRBTVXBWHO-QHCPKHFHSA-N 454.404 3.886 0 1 JHAF COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)c1 141507790 IGHMIDUCAXGSAP-UHFFFAOYSA-N 484.925 3.582 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc(C3(c4nnc5n4CCS[C@](C)(CO)C5)CC3)cc2)c1 148316175 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CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1C(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103224642 UCBXXCVPTQEITJ-PPUKFZKISA-N 494.628 3.803 0 1 JHAF COc1ccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCC(O)CC5)cc4c3c2)cc1F 113202971 TZGGBKZUYBPTHX-UHFFFAOYSA-N 461.493 3.832 0 1 JHAF O=C1CN(c2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)CCN1 114713090 HFAAVPMCEHPBJH-ZBYYUNFXSA-N 463.626 3.614 0 1 JHAF C[C@@]1(C(=O)Nc2cc(C3CC3)[nH]n2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 143201462 PYHODVKIQNEAKL-DEOSSOPVSA-N 472.557 3.672 0 1 JHAF C[C@H]1[C@@H]2Cc3c(oc4c5c(cc(O)c4c3=O)OC(C)(C)C=C5)-c3c(O)cc(O)c(c32)O[C@H]1O 238749939 HJCJLRPBKUXWKA-SRKHIJOISA-N 450.443 3.748 0 1 JHAF CN1CCN(CCC(=O)N[C@H]2C[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 299807644 LXESGNWTRDSHAI-RPZAWWRESA-N 474.693 3.790 0 1 JHAF CC(C)(O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1 299845607 LZFPDJIWDHUHJG-WGSAOQKQSA-N 486.638 3.976 0 1 JHAF 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491.411 3.584 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1 587019769 VYYPJNPUAVOADZ-UHFFFAOYSA-N 456.553 3.505 0 1 JHAF COC(=O)c1cc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1C 587540330 NIZRSJYWDMWKJZ-OXJNMPFZSA-N 458.264 3.983 0 1 JHAF O=C(COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)NC[C@@H]1CCCO1 587580149 QYLAVPCXYQRHEQ-MATUZCBOSA-N 475.497 3.769 0 1 JHAF CCN1C=C(C(=O)OC)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 587766692 GYFLCOYDYIJUBD-WHEQGISXSA-N 460.347 3.966 0 1 JHAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2nc(N3CCCCC3)ncc2F)c1OCC 587946573 WLQSZRJHPWDYRM-UHFFFAOYSA-N 478.521 3.548 0 1 JHAF CS(=O)(=O)C[C@@]1(c2ccccc2F)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962632379 FNPYTLKYWUQWKK-GJZUVCINSA-N 450.579 3.861 0 1 JHAF CCn1cc(I)c([C@]2(C)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)n1 962644694 ZCKIVMXWIYDUIR-BLVKFPJESA-N 455.340 3.665 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2C12CCN(CCc1ccccc1)CC2 963149602 QGGGLWBZZDJKOZ-IBGZPJMESA-N 457.596 3.923 0 1 JHAF 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 1857562209 PZHWYURJZAPXAN-BJFCJPCBSA-N 496.644 3.802 0 1 JHAF CCOc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)cc1 1857563467 VEZGTFFRGKOHBN-UHFFFAOYSA-N 484.600 3.916 0 1 JHAF O=C(NCC[C@H]1CN(C(=O)OCc2cc(Cl)cc(Cl)c2)CCO1)c1ccc2nc(O)oc2c1 1857638488 BERLFRZCMMQNCL-KRWDZBQOSA-N 494.331 3.998 0 1 JHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc(Cc3cccc(C(=O)N4CCCCC4)n3)ns2)[nH]1 1857642717 BLSODUBGWXTNGZ-UHFFFAOYSA-N 499.604 3.662 0 1 JHAF CC(=O)OC[C@H]1O[C@H](O[C@]2(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@H]32)[C@@H](O)[C@H](O)[C@H]1O 2356431374 NUFWENCOYDWSEV-QCAUSDRDSA-N 494.669 3.897 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=CN[C@@H](N)C=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356836016 KWDXSOJMCGXMFB-YVAZPRMJSA-N 460.530 3.639 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4210127 BMLPHDYZCWSGJV-KCZVDYSFSA-N 455.942 3.615 0 1 JHAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NO)c1 13487205 QYKHSKZYAVUQGN-KGENOOAVSA-N 468.510 3.644 0 1 JHAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2c1 28703208 GOIKLSVKGHTOJT-KRWDZBQOSA-N 485.569 3.761 0 1 JHAF CN1CCN(CCC(=O)N2CCC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 40953840 NFCINAUOLPUYFV-KMGQJKACSA-N 474.693 3.887 0 1 JHAF CC(C)NC[C@@H](Cc1ccc(F)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1 66058875 FJSOOWAXPRYKKH-FUHWJXTLSA-N 475.609 3.568 0 1 JHAF COc1ccc2cc([C@@H](C)C(=O)N3C[C@@H](OCC4CCCCC4)C[C@@H]3C(=O)NCCO)ccc2c1 82210294 PXZOQXKFEFPVNJ-JSRBVGTNSA-N 482.621 3.627 0 1 JHAF O=C1C[C@@H](c2ccccc2Br)C(=O)N1CN1CCN(c2ccc(Cl)cc2)CC1 84731201 HIZRUBVJGACYHJ-SFHVURJKSA-N 462.775 3.725 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C)C[C@@H]1C 95687808 TWRINNICIVDVHY-HKARXFIJSA-N 457.546 3.514 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 95699766 SBQZUFPLSSRFQX-LLJLJFOGSA-N 481.568 3.780 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C 95794713 YDXYYDXTJISMJT-UMEGOILYSA-N 497.640 3.618 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2 95889060 VCCKIFFUKDPPSP-KIFXHHALSA-N 497.567 3.507 0 1 JHAF COc1ccc(Cl)cc1C[C@@H]1CCC(=O)CN(C(=O)Cc2cccc(CC(C)=O)c2)C1=O 96170419 MYJMZPSZSWOWFZ-IBGZPJMESA-N 455.938 3.600 0 1 JHAF O=c1cc(Oc2nc(Nc3ccccc3)nc(N3CCN(c4ncccn4)CC3)n2)c2ccccc2o1 103175920 RYQAGKQQFSXNNO-UHFFFAOYSA-N 494.515 3.631 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2cnccn2)n2c1COCC2)c1ccccc1Cl 146127077 JFJYDXXKGCFEBP-DNVCBOLYSA-N 467.957 3.834 0 1 JHAF COCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CCCC(NC(=O)c2cc(F)ccc2F)=C1 167919178 SFVVRJCZCCKAKZ-JOCHJYFZSA-N 493.514 3.858 0 1 JHAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169303199 WFTIMJFBFXGYJJ-FHJOOOADSA-N 473.539 3.661 0 1 JHAF CC1(n2cc(C(=O)c3cncc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)c3cncnc32)COC1 169708077 UHGQUJUINYEBNZ-UHFFFAOYSA-N 497.433 3.954 0 1 JHAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3noc(-c4ccccc4)n3)ccc1-2 209723542 QXOGKLFQJYKQLY-HXUWFJFHSA-N 472.501 3.653 0 1 JHAF Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-c3ncccn3)ccc2F)c(-n2nccn2)c1C 222103388 DFLPJQGANRAIIM-OAQYLSRUSA-N 472.524 3.564 0 1 JHAF COc1ccc(Cl)cc1S(=O)(=O)c1cn(CC(N)=O)c2ccc(C(=O)Nc3ccccc3)cc12 299856641 KJOZYVIMJFAVAN-UHFFFAOYSA-N 497.960 3.874 0 1 JHAF O=C(NCC[C@@H](O)CN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1 473247971 KRUWNGHFXJBYSG-XMMPIXPASA-N 454.574 3.691 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5CC[C@@H](O)CC5)[nH]c4c3)cc2)CC1 586897049 WJCIVWLZOOGUFL-UHGJSFDGSA-N 461.610 3.624 0 1 JHAF CCCS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)CC1 586954457 CUZBBDOPZINAIC-UHFFFAOYSA-N 497.042 3.936 0 1 JHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2c(Cl)c(Br)cnc2[nH]1 586965424 WBZKRRDVZCTPHS-UHFFFAOYSA-N 467.784 3.831 0 1 JHAF CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1 587064021 JFHJRKFCZVRIBM-UHFFFAOYSA-N 457.939 3.918 0 1 JHAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C2=O 587413922 UCGKMTAFUJPPKB-FTJBHMTQSA-N 477.469 3.726 0 1 JHAF CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)[C@]2(c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)[C@](C)(O)C12CC2 962639164 PUZCDSKXDSFTGA-JFJWUYLVSA-N 498.667 3.790 0 1 JHAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1C 962719231 SUMKNUICUJSYKA-AUUYWEPGSA-N 478.389 3.700 0 1 JHAF Cc1cc(Br)c2c(c1N)[C@]1(N[C@H](C(=O)O)Cc3cccc(F)c31)c1ccccc1C2=O 962901666 RNNSRZHNXXBNIS-XDHUDOTRSA-N 481.321 3.914 0 1 JHAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc(Br)cc1)[C@@H]1CCNC1=O 963035455 NELFXUFKYQRZSV-JPYJTQIMSA-N 452.352 3.531 0 1 JHAF Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc([S@@](=O)CC(=O)OC(C)C)cc3)n(C)c2c1 1857591501 TWMGBXGQEJSXAD-BPJXYHRLSA-N 491.009 3.663 0 1 JHAF O=C(C[C@@H]1CC=CCCC(=O)N[C@H](Cc2ccccc2)COC1=O)NCc1ccc(Cl)cc1 1857626368 UKWNCRJUNWWVSK-JTHBVZDNSA-N 468.981 3.973 0 1 JHAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3n[nH]c4ccccc34)cc2)C1 1857747886 KZHNVIJSQASLJE-QGZVFWFLSA-N 453.546 3.610 0 1 JHAF O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cnnc2)c1 1857768141 ZHKXSTJFXIMBBI-DENIHFKCSA-N 460.582 3.533 0 1 JHAF NC[C@@H](O)CNCCC=CCCCCCC=CCCCCCCCC=CCCNC[C@H](O)CN 2356790595 FTERFJKCCYLVNA-VSGBNLITSA-N 480.782 3.935 0 1 JHAF COc1ccc(CNC(=O)[C@]2(C)Cc3c(-c4cccc(NC(C)=O)c4)ccnc3O2)cc1OC 61926774 YPPHFJCPEJMHEH-SANMLTNESA-N 461.518 3.734 0 3 JHAF COCCCN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2136741 YXXITLOQZNPPPP-UQBPGWFLSA-N 451.954 3.889 0 1 JHAF biogenic COc1ccc([C@H]2[C@@H](C(=O)NCc3ccco3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC 3621624 OTSSFAVOZUCAPE-ZEQRLZLVSA-N 480.517 3.541 0 1 JHAF CCOc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 13761372 MLJGSVQFLSTLQF-UHFFFAOYSA-N 451.346 3.658 0 1 JHAF CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 13813443 FRGOPLSOHOTEEH-RUZDIDTESA-N 473.602 3.865 0 1 JHAF CCOC(=O)C1=C(C)O[C@@H]2O[C@@H](CO)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2S1 26377616 LGJGDAXEUBOXEJ-BDTANJOSSA-N 486.586 3.801 0 1 JHAF Cc1noc2c(-c3ccccc3)nn(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(=O)c12 35080176 YOTQKBWTSKMRFY-UHFFFAOYSA-N 477.952 3.752 0 1 JHAF O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(Cl)cc1 40422432 LPIPUHBDLDDLRV-UHFFFAOYSA-N 477.790 3.812 0 1 JHAF O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(c2ccccc2)C[C@@H]1CN1CCCC1 40980344 MWNBQEPXIHQATN-FQEVSTJZSA-N 471.527 3.868 0 1 JHAF CC(=O)OCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccccc1 70455447 ADXJNOCPGCJSMM-LOSJGSFVSA-N 460.530 3.544 0 1 JHAF biogenic,in-vitro O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccc(F)cc2F)c2ccc(O)nc2c1=O 73138952 GWHVGRRYOSVLHN-UHFFFAOYSA-N 492.482 3.518 0 1 JHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 73224378 FSCJXQKDXZLROY-WTNAPCKOSA-N 455.576 3.711 0 1 JHAF NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN12 73295465 CGCZYUBHKQMTSE-JOCHJYFZSA-N 468.426 3.948 0 1 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495.971 3.789 0 1 JHAF CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1 28641328 LAMNZJRTWLWIOA-FQEVSTJZSA-N 483.012 3.776 0 1 JHAF O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCCCCCCO[N+](=O)[O-] 71261132 NANFBOPFGKWUQO-UHFFFAOYSA-N 457.435 3.856 0 1 JHAF COc1cccc(CNC(=O)[C@@H](NC(=O)c2csc(Nc3ccccc3)n2)C(C)C)c1OC 82082212 SGZAVGWVCPRIOH-FQEVSTJZSA-N 468.579 3.975 0 1 JHAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@H](c1ccccc1)CN2 82209136 BDQFOYHREHXNPN-QFIPXVFZSA-N 458.493 3.530 0 1 JHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@@H](NC(C)=O)CC2 88260935 KPJAUMQJYMYINR-RPBOFIJWSA-N 460.615 3.865 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC1CC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95687284 CNCCJDXAFSUEFN-PMAPCBKXSA-N 473.614 3.558 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccccc1F)CC31CCN(C)CC1 95868396 ZKTIYEATHUQPCK-QFIPXVFZSA-N 466.557 3.871 0 1 JHAF COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C5=CCCC5)cc4)[C@H]3C2)cc1 95874815 DELNGUYUBPNGNY-PFBJBMPXSA-N 482.646 3.876 0 1 JHAF COc1ccc(COc2nc(N3CCC4(CC3)CC4)ncc2C(=O)NCc2ncccn2)cc1Cl 144847002 TWOKSRWWJTWZEF-UHFFFAOYSA-N 494.983 3.818 0 1 JHAF CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]35C(=O)O[C@@H](C)[C@H]3CC[C@]45O)C2)O[C@H](C)[C@H]1O 255260753 QGDKPGJZLIQWEX-NWTVXKKBSA-N 490.637 3.502 0 1 JHAF Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)NC4CCCC4)CC3)cc1)CCO2 261133982 LRYCTAVSXCGHRE-IYARVYRRSA-N 463.582 3.821 0 1 JHAF 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 299813081 ANNNOIZFDGPVNC-XTDPDZIXSA-N 474.594 3.717 0 1 JHAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 586913343 QPCITUWLAVZBIP-KNQAVFIVSA-N 495.605 3.834 0 1 JHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc5c(cc4[nH]3)CCC(=O)N5)cc2)cc1 586945143 YLILBLZLLDUCEW-UHFFFAOYSA-N 474.542 3.796 0 1 JHAF COc1cc(-c2nc3cnnc(O)c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995973 PNFQYSVODAPJLV-UHFFFAOYSA-N 470.283 3.514 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c2c1 587197140 JYCXGFXSYZNHAO-MRXNPFEDSA-N 466.604 3.557 0 1 JHAF CCOC(=O)C[C@@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587434830 CFGVCAAEQZNSNY-UAYVVIHISA-N 459.539 3.782 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(C[C@@H]2[C@H]1C(=O)O)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587583327 RSWRNGYUXAZJQM-NVURLTSASA-N 481.501 3.823 0 1 JHAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587766652 GZGIRYPFKPNZOD-ZNSVGSLASA-N 489.385 3.930 0 1 JHAF C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c1cccc(Cc2nnc(O)c3ccccc23)c1 653782548 BQSGJAYSOSXPTE-ZDUSSCGKSA-N 468.439 3.581 0 1 JHAF COc1cc(-c2nn(CCN3CCC(OC)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C 653895772 NTVNACFXAFFJQX-UHFFFAOYSA-N 497.600 3.542 0 1 JHAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962657925 DOFVPQYFZBNGJE-KAYWLYCHSA-N 460.530 3.673 0 1 JHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(CCOc4ncc(Br)cc43)N12 962667133 NGVOUUKHYMLPDQ-FCHUYYIVSA-N 454.324 3.517 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962920277 DMOUAROMQJIHDO-RBJSKKJNSA-N 489.524 3.858 0 1 JHAF COc1cc2c(cc1OC)[C@]([C@H](N)C(C)C)(C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963138803 JWESUVQTMBYFOZ-IRLDBZIGSA-N 451.489 3.725 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cccc(C)c2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170731 AMBDVLIOPZRMLG-YCRPNKLZSA-N 469.843 3.642 0 1 JHAF COc1cc2c(cc1OC)[C@]1(CCCN3CCC[C@@H]31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963731210 NSYYBMSRHHWSNL-NAKRPHOHSA-N 473.573 3.906 0 1 JHAF CC(C)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1 1772626710 UYNHZEFKECPLRX-RJGXRXQPSA-N 467.610 3.540 0 1 JHAF COc1ccc2c(c1)OC(C)(C)c1cn(CNC(=O)CN3CCN(c4cccc(C)c4C)CC3)nc1-2 1772655677 QRPBGMJWBJNCHY-UHFFFAOYSA-N 489.620 3.699 0 1 JHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CN(Cc3c[nH]c4ccc(Cl)cc34)C[C@H]2C1 1857629882 HTHTZBDFQBOXDD-YDHSSHFGSA-N 461.997 3.763 0 1 JHAF COc1ccccc1N1CCN(CCCOc2ccc3c(C)cc(=O)oc3c2C(C)=O)CC1 1857759768 PVKXATYHELRQLZ-UHFFFAOYSA-N 450.535 3.904 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@@](C)(OC(=O)C(C)=CC)[C@H]12 2356490282 CIGVAAVYJJZUMZ-YBAKSZJGSA-N 488.577 3.838 0 1 JHAF CC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO 95662167 BXZXZOXSTSUALF-OAQYLSRUSA-N 484.478 3.888 0 3 JHAF O=C(c1ccco1)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@@H]1CCCO1 12079082 CXNZBPVNBJPTFP-QHCPKHFHSA-N 461.562 3.975 0 1 JHAF COc1ccc([C@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 13450563 NBWSZUBDTQVNLG-IRLDBZIGSA-N 464.484 3.880 0 1 JHAF CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccc(Cl)cc1 13779871 HUMPJFSRIUWZKQ-QFIPXVFZSA-N 499.011 3.835 0 1 JHAF Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1 14946782 WIWCUXXXVNJMMH-IBGZPJMESA-N 456.605 3.790 0 1 JHAF Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1C 16042756 IXBLIGMTJLJYAR-GIFXNVAJSA-N 484.600 3.844 0 1 JHAF biogenic O=C1Nc2ccc(-c3ccsc3)cc2C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]12 25207500 BHXYSZYWTKAFDG-HXUWFJFHSA-N 487.990 3.536 0 1 JHAF biogenic CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC[C@@H]1O[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)CS1 26572344 IBMVFLYJMPKURY-MPKHHOMVSA-N 473.433 3.968 0 1 JHAF CS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]2(Cc2ccc(F)cc2)C1 29128344 NREUMSHNGGUBBO-DEOSSOPVSA-N 455.530 3.984 0 1 JHAF CNC(=O)c1ccc(C(OC/C=C\Cn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1 35080013 UOCXTBVLUKRGQL-KTKRTIGZSA-N 495.579 3.770 0 1 JHAF O=C(Cc1nccn1-c1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1 40875219 CVVCQJIRZFNQJV-VWLOTQADSA-N 470.573 3.626 0 1 JHAF CCCC[C@@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O 68244692 GJCJHKPAGMIDSA-IBGZPJMESA-N 462.550 3.921 0 1 JHAF COCC(=O)NCCCNc1nc(NCc2c(C)cccc2Cl)c2cc(OC)c(OC)cc2n1 82118747 SEVCTEVGOLQVBL-UHFFFAOYSA-N 487.988 3.786 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198099 LRBYLMUENXXLIB-FKBYEOEOSA-N 471.598 3.573 0 1 JHAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1cccnc1SC 82198935 YEBCKLCNBYUVIS-UYAOXDASSA-N 451.633 3.526 0 1 JHAF CCOc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1 95572740 MPFUVTOQMFOFSA-CYBMUJFWSA-N 452.902 3.600 0 1 JHAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95847710 KCNSNDYEXGJQPQ-PDSXEYIOSA-N 494.514 3.789 0 1 JHAF COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO 95908097 LKEGCTOXJZIPLV-MFMILTCTSA-N 494.375 3.515 0 1 JHAF O=C(NC1=N[C@H]2CCc3ccccc3[C@@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 100817696 KPPSJOLXKHWRNG-CIDQWEOVSA-N 465.619 3.788 0 1 JHAF COc1ccc(Nc2ncc(CNCc3ccncc3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113148647 CGHHVNHKZZJYBO-UHFFFAOYSA-N 453.510 3.555 0 1 JHAF C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@@H]1c1nn2c(-c3ccc(F)cc3)ncc2c(=O)[nH]1 142302016 QTAJYRZFKUSOQF-DYVFJYSZSA-N 472.446 3.873 0 1 JHAF Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCCC[C@@H](N)C1 145488903 ATRXUQBECQLGOX-LLVKDONJSA-N 497.522 3.702 0 1 JHAF COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(Cl)c1-c1cncc(S(C)(=O)=O)c1 146911126 LXBZAKBBXZNHAT-JTQLQIEISA-N 493.376 3.884 0 1 JHAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)c1ccccn1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 169339855 CUHJPRJYNPMPRD-ZFMFNSTESA-N 488.628 3.919 0 1 JHAF O=C(O)CCC/C=C/C[C@@H]1[C@@H](CNC(=O)CNC(=O)CCCC2CCCCC2)[C@H]2CC[C@H]1O2 195264725 FROYJQAZOBNQDJ-JMDYBGGOSA-N 462.631 3.964 0 1 JHAF Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3cccc(F)c3)CC2)c1-c1ccc(F)cc1 219040452 WSKDMHDDEWWFCX-QFIPXVFZSA-N 450.537 3.573 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(C)ccc3OC)cc2[nH]1 221786579 KDZPBHOSQSVRHQ-VWLOTQADSA-N 458.474 3.912 0 1 JHAF O=C1c2nnc(-c3ncc(F)cn3)n2C[C@@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 225760318 IZKPFCKAFKWGNQ-AWEZNQCLSA-N 466.826 3.981 0 1 JHAF Cc1onc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)c1COc1ccccc1Cl 587063465 NQKXYHCUEYZJNO-UHFFFAOYSA-N 488.953 3.780 0 1 JHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(F)cnc(Cl)c5[nH]4)nc3n2)cn1 587128241 JSIWOPKFUUBYAU-UHFFFAOYSA-N 461.839 3.794 0 1 JHAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CS(C)(=O)=O 587609332 VCKKKDUFNSQCJN-QPPBQGQZSA-N 454.500 3.822 0 1 JHAF Cc1nc(NC(=O)CCC(=O)O)sc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616007 YODUTWJDJHOWHM-FDDCHVKYSA-N 468.487 3.837 0 1 JHAF O=C(c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)n1nc2cc1Oc1ccc(F)cc1-2 587876175 PFWBZOQPOKMBEB-UHFFFAOYSA-N 465.462 3.668 0 1 JHAF COC(=O)c1ccc([C@@]2(C3CNC3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962958123 MTFGLJKGPKVITL-DEOSSOPVSA-N 460.496 3.606 0 1 JHAF COc1ccc(Cl)c2c1CCN[C@@]21CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)O)cc21 963270675 QQXBVRQUVIQAMG-RUZDIDTESA-N 470.953 3.600 0 1 JHAF Cc1cc2c(cc1O)[C@]1(CN(C(=O)OC(C)(C)C)Cc3ccc(Cl)cc31)N[C@H](C(=O)O)C2 963472268 PPFUUOJDOHIZCN-YADARESESA-N 458.942 3.947 0 1 JHAF CC[C@@]1(c2nc(C)c(S(N)(=O)=O)s2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832701 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GGHAJSXTGHXAEA-QKFKETGDSA-N 487.507 3.834 0 1 JHAF CCOC(=O)CSc1nc(N)c2c(-c3ccc(OC)c(OC)c3)c3c(nc2n1)CCCC3 1642450 FPCZUUZUABOCCJ-UHFFFAOYSA-N 454.552 3.825 0 1 JHAF COc1ccc([C@H]2[C@H](C(=O)NCc3ccco3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC 3621627 OTSSFAVOZUCAPE-RPWUZVMVSA-N 480.517 3.541 0 1 JHAF CC(=O)Nc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1 13559652 DVFIGGSXSAHPRZ-UHFFFAOYSA-N 450.493 3.712 0 1 JHAF CC(C)CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2 14637230 UASRWCGDGKVOMI-YTZAWJCFSA-N 454.475 3.806 0 1 JHAF COc1ccc2cc(S(=O)(=O)N[C@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1 27105365 BDMUHVMXOXBHES-AREMUKBSSA-N 495.645 3.598 0 1 JHAF CC(C)(C)C(=O)O/C=C1/C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)[S@@](=O)[C@H]12 29242855 PHYVITGAJFXGIF-LXIJCUQNSA-N 495.597 3.870 0 1 JHAF CCCCCC[P@](=O)(O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC 29334823 LANGUDIQFDAOQB-VXKWHMMOSA-N 478.574 3.711 0 1 JHAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3C)c3ccccc23)CC1 35242653 WXEBVBGVMONLKG-UHFFFAOYSA-N 494.617 3.865 0 1 JHAF O=c1ccn(C[C@@H](CO)CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 35902644 XISUPBHINWFIOK-QFIPXVFZSA-N 456.542 3.544 0 1 JHAF CNC(=N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)[C@H]1Cc3ccccc3N21 40834500 RUKXABJVRPYOJF-LJQANCHMSA-N 457.559 3.574 0 1 JHAF Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CCC(=O)NC2CCCCC2)C(=O)NC2CCCCC2)c1 40913577 RYRKCLFCZHRXCJ-NRFANRHFSA-N 498.089 3.973 0 1 JHAF CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3CNC(=O)c3ccc(Cl)s3)sc2C1 66065923 INAXYTDVPJZLNM-CHWSQXEVSA-N 453.033 3.565 0 1 JHAF CCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 82210620 DMMJARCDPFZOFI-RPWUZVMVSA-N 487.641 3.786 0 1 JHAF COc1ccc2c(c1)c(C)c(C[C@H](C)C(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1 95584600 MIVOEOBSMBLJAZ-ZDUSSCGKSA-N 462.955 3.555 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(C)=O)CC1 95795956 IIVTVBHKLHACKR-HSZRJFAPSA-N 469.532 3.884 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2 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COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584391 XKBCFKCKIHTXPW-GTQUEGJOSA-N 469.490 3.523 0 1 JHAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587963982 XFSZJUZHXDHKAO-CTNGQTDRSA-N 473.621 3.763 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1F 962634325 IHRCWKKDHVPIBN-ZJSXRUAMSA-N 489.544 3.853 0 1 JHAF COCCCN1C=C[C@]2(NCCc3cnc4c(OC)cccc4c32)[C@H](Cc2ccc(F)cc2)C1=O 963046936 MMAMPCLYIJXWFV-LXFBAYGMSA-N 475.564 3.975 0 1 JHAF COC(=O)COc1c(Br)cc([C@H]2NCCc3cnc4c(OC)cccc4c32)cc1OC 963062883 XYWAIXRAOCCECA-OAQYLSRUSA-N 487.350 3.801 0 1 JHAF Cc1ccc(S(=O)(=O)C2=C([C@@]3(C)c4c(F)cccc4C[C@H]4CCCN43)CS(=O)(=O)C2)cc1 963101533 CYVODKNQXLICRN-KOSHJBKYSA-N 475.607 3.526 0 1 JHAF COc1ccc2c(c1OC)[C@](C)(c1cccc(N3CCNC3=O)c1)N(C(=O)c1ccccc1N)CC2 963148887 CJMBZFMWQVFAFN-NDEPHWFRSA-N 486.572 3.778 0 1 JHAF CC(=O)Oc1ccc([C@]2(c3cc(F)cc(F)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963507583 ILMMHXFEHPZWCX-WIOPSUGQSA-N 453.441 3.795 0 1 JHAF COc1ccc2c(c1OC)[C@@H](c1ccnc(O)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809353 WIVSHQXCSKNMKJ-HSZRJFAPSA-N 457.486 3.643 0 1 JHAF O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)CC1 1911570349 LTZZZXXIKHHTMO-UHFFFAOYSA-N 488.494 3.803 0 1 JHAF CC(=O)OCC(=CCO)CCC=C(CCC=C(CCC=C(C)CO)COC(C)=O)COC(C)=O 2356656891 NKGXIXDTDDLDKC-UHFFFAOYSA-N 480.598 3.726 0 1 JHAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccc2)nn1 2356817513 DLYTUTQYGWRUSC-ZGXWSNOMSA-N 460.412 3.920 0 1 JHAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F 768304 XUARWMCWCPKFKT-UKILVPOCSA-N 476.548 3.880 0 1 JHAF CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 776168 IOWHVLPPICGGBN-HSZRJFAPSA-N 481.593 3.736 0 1 JHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCN(CC)CC 4039365 GJGJRDOYGARLBX-ILBGXUMGSA-N 452.599 3.701 0 1 JHAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)cc1OC 4296525 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497.905 3.622 0 1 JHAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95660992 SNFNJZCGXQPRKL-UMEGOILYSA-N 489.657 3.658 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C 95680575 AGMTUZSCPAVOMB-XMERXJNXSA-N 494.636 3.826 0 1 JHAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95729150 DSEZBODCDYBDES-PSXGJVDISA-N 480.609 3.524 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H]1CO2 95891694 DKHCSRIUGWHVRO-KRAAZVCLSA-N 493.604 3.929 0 1 JHAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104267865 LKMRWPJSYVTGPU-RPBOFIJWSA-N 458.647 3.853 0 1 JHAF C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C 104524791 ZQLKTWMFWPEVKA-GXOIQEESSA-N 490.648 3.896 0 1 JHAF CC[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21 143789019 AXOCJQGAWLLMQP-MRXNPFEDSA-N 472.578 3.559 0 1 JHAF CCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(COC)cn3)CC2)c(F)c1 144789976 CSGBBNSZGZUUSJ-RBBKRZOGSA-N 477.602 3.625 0 1 JHAF CNC(=O)c1cnc(N2CCN([C@@H]3CCN(Cc4ccc(Cl)cc4)C[C@@H]3C)CC2)c(Cl)c1 169346127 GTDDHUPTJCXBTB-HTAPYJJXSA-N 476.452 3.781 0 1 JHAF CCN1CCN(C(=O)[C@@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1 207259120 JQSITIZHLOONRE-CQSZACIVSA-N 494.646 3.607 0 1 JHAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(Cl)c1 221071084 DDSHXFILKTVOHT-KBXCAEBGSA-N 478.805 3.966 0 1 JHAF Cc1cc(N2CCN(C)[C@@H](C)C2)ncc1-c1ccc(-c2nc(=O)c3cccc(CO)c3[nH]2)cc1 230471341 CFSYLGXBPQXCCL-SFHVURJKSA-N 455.562 3.593 0 1 JHAF in-vitro CC1(C)CC=C(c2nc([C@H]3C[C@]4(C)O[C@](C)(C3)[C@@H](O)[C@H]4O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 261130008 KXOZGRZZTNFJJG-YDIBNKKLSA-N 491.592 3.669 0 1 JHAF O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261164344 RMGLEYGDPBYQMA-YMPZKCBVSA-N 456.627 3.672 0 1 JHAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299874629 BRDXNUCYUCNBCX-POZUXBRTSA-N 452.294 3.881 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3cccnc3SCC(=O)O)nc2c1 586968343 MZDVGBPNVQNWCQ-UHFFFAOYSA-N 470.532 3.611 0 1 JHAF O=C(O)c1ccc(-c2cc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)ccc2F)cc1F 587138930 WCSVDVQGRQIKIW-UHFFFAOYSA-N 499.495 3.894 0 1 JHAF COC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2n1 587172587 JKUUAHXSQYQUFU-AWEZNQCLSA-N 490.539 3.518 0 1 JHAF O=C1c2ccc(O)cc2O[C@@](c2cccc(Br)c2)(C(O)O)[C@@H]1c1ccc(F)cc1 587323226 QFBIFSOKWHFHGF-DENIHFKCSA-N 459.267 3.859 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC2OCCO2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587751898 ZVNGBMUNNGWLAT-ZNLKAECVSA-N 473.383 3.994 0 1 JHAF COc1ccc(NC(=O)Nc2cccc(N3CCC(NCCN4CCN(C(C)C)CC4)CC3)c2)cc1 618009147 DEQJLULQJNGNSH-UHFFFAOYSA-N 494.684 3.924 0 1 JHAF CCOc1ccc([C@]2(CCC(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1F 962657564 CHYYQYNDNXJGGP-FTJBHMTQSA-N 466.509 3.980 0 1 JHAF COc1cc2c(cc1OC)[C@](C)(CN1C(=O)CCC1=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678060 OULBEAYVFONXFH-DEOSSOPVSA-N 490.478 3.785 0 1 JHAF O=C(N[C@@H]1C[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2sccc21)c1ccco1 962967883 CENJCRJTUSHJFM-PXIJXODZSA-N 464.877 3.990 0 1 JHAF Nc1ncc(C2CCC(N)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772606209 UKCVTVZGUQCPLD-RMKQUTBESA-N 483.975 3.967 0 1 JHAF COc1cc(N(Cc2cc(Cl)cc3c2OCO3)CC2CC2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772610553 YAADXJUJPZZTSD-IAGOWNOFSA-N 458.898 3.792 0 1 JHAF NS(=O)(=O)c1cc(-c2csc(N[C@@H]3CCN(C(=O)OCc4ccccc4)C3)n2)ccc1Cl 1772614428 XSJSBWQNKPPEJN-MRXNPFEDSA-N 493.010 3.934 0 1 JHAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3C[C@H]4[C@H]5CC[C@](C)(O5)[C@H]4C3)c2cn1)c1ccc(F)cc1 1772654701 KECRTWMELGSUHM-XVTZQTEKSA-N 494.571 3.734 0 1 JHAF CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O 1857594354 FTRRUFDJLIEMLS-DPZBCOQUSA-N 487.685 3.637 0 1 JHAF O=C1S/C(=C\c2ccc(OC[C@H](O)CNCc3ccccn3)cc2)C(=O)N1Cc1ccc(F)cc1 1857630635 FQLWMIOTPSRFEC-IHQWOVMBSA-N 493.560 3.987 0 1 JHAF O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1 1911579188 NWCMJMNRRAXNGI-UHFFFAOYSA-N 458.653 3.957 0 1 JHAF CC=C(C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)C(=CC[C@H]4[C@@H](C)N(C)C)[C@@H]3CC[C@H]2[C@@H]1O 2356336852 QVNOTNUGUHMPDI-ZXDJBZATSA-N 458.687 3.908 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61907716 YZGGEMYPPMTPFY-OAQYLSRUSA-N 481.401 3.662 0 3 JHAF O=C(c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2)N1CCN(c2ncccn2)CC1 789166 NKAZOORAFLLSFT-ISKFKSNPSA-N 491.636 3.734 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCCCN1CCCC1 4152254 WCWFMRGSYKOJMP-NOZRDPDXSA-N 451.567 3.788 0 1 JHAF 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)CCc1cccc(Br)c1 13602249 WQTAMLNLGGTKSE-NQUQXYBYSA-N 467.400 3.858 0 1 JHAF Cc1noc2c(-c3ccccc3N)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12 35080172 QAEWDZPFGWXERV-UHFFFAOYSA-N 478.984 3.808 0 1 JHAF CC(=O)c1cccc(NC(=O)Nc2ccc3nc(C)cc(NC(=O)CN4CCN(C)CC4)c3c2)c1 40880008 RUICPEQTMFADFK-UHFFFAOYSA-N 474.565 3.576 0 1 JHAF COc1ccc(-c2nc3ccc(NCc4cccc(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1 40954499 XRGLTGDFWPFBQM-UHFFFAOYSA-N 477.952 3.869 0 1 JHAF Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NCC(F)F)C2 71318650 IKFUZXZSSVPTOV-UHFFFAOYSA-N 498.321 3.598 0 1 JHAF CN(C)CCCCOC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072353 MATYWNSCURANDU-UHFFFAOYSA-N 481.393 3.994 0 1 JHAF COc1ccc(N(C(=O)CO)[C@@H](C(=O)NCCc2ccccc2)c2cccs2)cc1Cl 95771691 NMXRXXKUDIECKS-JOCHJYFZSA-N 458.967 3.836 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95795614 KAFASZWAMYRSHN-CUYJMHBOSA-N 463.484 3.835 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)cc1 95874698 TZPADAHRXAHUNQ-AWCRTANDSA-N 484.644 3.875 0 1 JHAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CCCCC2)O1)NCc1ccc(Cl)cc1 95885202 MCKFIEVSSLZOEI-NEWJYFPISA-N 465.034 3.536 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H]1CO2 95891699 DKHCSRIUGWHVRO-JIXPZRSMSA-N 493.604 3.929 0 1 JHAF C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C[C@@H](N)[C@@H]1O 96177647 AAVPMQSUNLFBJN-WNJRMSEWSA-N 471.479 3.894 0 1 JHAF COCCOc1ccccc1C(=O)Nc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 114348126 FYWNMALNWQLLBJ-UHFFFAOYSA-N 471.517 3.618 0 1 JHAF CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(OC)cc2)n[nH]1 117720544 AYQAIVDVNTXQCJ-HSZRJFAPSA-N 485.654 3.806 0 1 JHAF in-vivo C[C@H](NCCc1ccc(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)cc1)C(=O)OC(C)(C)C 139358873 NYOQTINOEDUWJS-INIZCTEOSA-N 497.542 3.791 0 1 JHAF NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3Oc3c(F)cc(N4CCOCC4)cc32)c2nccn21 147937290 OLMKWMUFWPWVRZ-AREMUKBSSA-N 486.482 3.634 0 1 JHAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN(C)[C@@H](CN(C)C)C2)cc1 149614118 KIPXOKRNRHBISV-DRUWVYPFSA-N 460.670 3.690 0 1 JHAF NC(=O)c1nn(-c2cc(F)c(N)cc2F)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2 165858087 FIZPHDLIMNPVQE-UHFFFAOYSA-N 494.889 3.898 0 1 JHAF C[C@H](NC(=O)c1cncnc1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709548 YWJNGUWUDHJHLL-MHECFPHRSA-N 459.550 3.809 0 1 JHAF O=C(C1CC1)N1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1 215855275 DIRGZKJGPPSACG-UHFFFAOYSA-N 454.534 3.866 0 1 JHAF O=C(OC[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@H]([C@@H](O)C2CCCCC2)C(=O)O1)c1ccccc1 254170123 ZXXSDMTTYBJLTO-SBFWRKJZSA-N 466.530 3.942 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 299883320 RDBVWYAEUUZFRB-TZRRMPRUSA-N 491.588 3.900 0 1 JHAF O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1 473159839 XSYRPGQSNLOMKV-RUZDIDTESA-N 470.569 3.778 0 1 JHAF Cc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 586943513 ZFZBBXWDSCCKPH-UHFFFAOYSA-N 473.190 3.917 0 1 JHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 587049968 KYPUEOMHBCRWKL-VOTSOKGWSA-N 453.886 3.938 0 1 JHAF COC(=O)c1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2n1 587219311 NYOZXNWCLDNBDQ-QGZVFWFLSA-N 468.510 3.834 0 1 JHAF CC[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611029 ZBGRYIVLZXEXNP-UGKGYDQZSA-N 459.907 3.960 0 1 JHAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587769075 MYUOSPVSBNYUPX-MCMMXHMISA-N 474.330 3.592 0 1 JHAF COc1ccc2c(c1)[C@](C)(C1=C3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON1)N(C(C)C)CC2 962088363 HAEZZXYXORTFLG-SQJMNOBHSA-N 467.953 3.561 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1c[nH]nc1-c1ccc2c(c1)OCCO2 963132355 AHZBYPHHQJHDGA-KXBFYZLASA-N 484.534 3.640 0 1 JHAF Cc1nc(C)c(-c2ncc(Cl)c(=Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)[nH]2)s1 1857557976 NDZZEROMSRMWNH-UHFFFAOYSA-N 473.002 3.850 0 1 JHAF C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(c2nnc(-n3nccc3CNc3cccnc3)s2)CC1 1857619920 DCASIUSCLHNNMF-UWJYYQICSA-N 480.642 3.642 0 1 JHAF 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 2356300664 LGZBVQKVXZUYSN-AVZFRFKYSA-N 463.707 3.579 0 1 JHAF CC[C@H](O)CC[C@H](C[C@H](CCc1cc(OC)c(O)cc1-c1cc[nH]c(=N)c1)OC(C)=O)OC(C)=O 2356322242 KFVFKISFYQRRKW-FDFHNCONSA-N 488.581 3.613 0 1 JHAF COc1cc([C@@H]2Oc3c(c4c(c5c3CC[C@@H](CO)O5)-c3ccc(O)cc3CC4)C[C@H]2O)ccc1O 2356460673 FMYMTTJXYQPTJU-VPWGAPMNSA-N 476.525 3.595 0 1 JHAF CC(=O)[C@@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C 2356653552 GOTRIVVPSAQOKA-YYCILZOYSA-N 453.579 3.861 0 1 JHAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C 36387244 IRRUEIQSSKZUHS-CMMZHZMSSA-N 476.863 3.714 0 3 JHAF COc1ccccc1-n1cc(CN2CCc3onc(-c4ccc(Br)cc4)c3C2=O)nn1 95604246 YNLDWUYVOCUENS-UHFFFAOYSA-N 480.322 3.892 0 3 JHAF O=C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1CC1CCN(c2ccncc2)CC1 592853 BKWIJYNQPXKNMH-UHFFFAOYSA-N 499.036 3.638 0 1 JHAF in-vitro C[C@@H]1CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)C[C@@H](C)O1 4048691 SBKQKEBXURNQSR-IAGOWNOFSA-N 499.999 3.834 0 1 JHAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O 14697281 JRKFVXPFQQFSJD-SIBVEZHUSA-N 450.487 3.926 0 1 JHAF biogenic 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 15958289 DJMWWTLJPAMPTC-PKTZIBPZSA-N 458.647 3.501 0 1 JHAF biogenic CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)[C@@H](C)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 28366444 UYBMQHXQIGYVDZ-HWETWMPJSA-N 473.702 3.893 0 1 JHAF Cc1nc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 36351920 ZALRLWFCZSVMRA-UHFFFAOYSA-N 461.488 3.972 0 1 JHAF in-vivo C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)[C@@]3(C)C=CC(C)(C)[C@@H](O)CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1O 36413715 VPZJZJOMKFIJRS-BRXMEETGSA-N 482.617 3.692 0 1 JHAF CCc1cc(-c2noc(-c3scc4c3CCC(C)(C)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 36478532 VVJISDGXXLNRLA-IBGZPJMESA-N 499.633 3.699 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(CO)(NCc4cc5ccccc5o4)CC3)c2c1 45301634 NPDMYXAKTISKRX-VWLOTQADSA-N 461.562 3.640 0 1 JHAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC 82197281 KWYYBYHFLJHMBA-RPWUZVMVSA-N 452.595 3.773 0 1 JHAF CCN(C)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1cc(OC)c(OC)c(OC)c1 82216703 IZMOIAAPBRJYNN-UHFFFAOYSA-N 496.564 3.891 0 1 JHAF Cc1cc(NCCN(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(OCCN)ccc3s2)n1 95583148 GVMOZYAEEFNRTK-UHFFFAOYSA-N 492.653 3.688 0 1 JHAF CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95678553 LMVCYSKFVOVAPA-OHUGHZGNSA-N 467.610 3.761 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95729502 IERISQUFPFVSDP-YZIHRLCOSA-N 499.677 3.940 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95889496 YFXMPMZQZGSNRJ-NWSQWKLXSA-N 480.565 3.628 0 1 JHAF CCCC(=O)OC[C@H]1[C@@H]2CON=C2c2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 103211227 UASYUUCGXADMJL-LLJLJFOGSA-N 483.517 3.897 0 1 JHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4C[C@@H](C)C[C@@H](C)C4)nc3n2)cc1CO 139113601 XERAPRDIVOHDHF-OTWHNJEPSA-N 477.609 3.900 0 1 JHAF C/C1=C\[C@@H](C)[C@H](O)C/C=C\CC/C=C\C(=O)O[C@@H]1[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 195108054 SDFJTTHOVRPJCL-BHRUGRTLSA-N 459.583 3.566 0 1 JHAF NC1=N[C@@]2(CCO1)c1cc(NC(=O)c3cnc(Cl)cn3)ccc1Oc1c2cc(Cl)nc1F 205171219 YLNAQYXZNXDCQY-FQEVSTJZSA-N 475.267 3.654 0 1 JHAF CCNc1nc(-n2cc(-c3ccncn3)cn2)nc(NCc2nc3ccccc3[nH]2)c1Br 217011562 IGUPBCSERVLCJN-UHFFFAOYSA-N 491.357 3.802 0 1 JHAF CCN(CC)[C@H]1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)C1 221352894 NNPPLWRLBHWXNQ-NRFANRHFSA-N 488.640 3.893 0 1 JHAF CC(=O)O[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@H]2CC[C@H]2O[C@@]21C 299814068 UOPBVDKGCWSQFM-JCQAAFRVSA-N 490.549 3.704 0 1 JHAF Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)c2ccc(C(=O)O)c(O)c2)c(C)c1 299836486 NJTPUAOGDCZJQZ-UHFFFAOYSA-N 496.585 3.870 0 1 JHAF COc1ccc([C@@H]2[C@@H](C)C(=O)C[C@H](c3ccc(Cl)cc3)N2C(=O)CN2CCN(C)CC2)cc1 299857031 MBOTTZDEWBLFFE-RNHNHXFSSA-N 470.013 3.816 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NC[C@@H](O)CC 299886317 WZSFPQCNJGLDMY-ONTRVFCTSA-N 479.346 3.966 0 1 JHAF CC1=C(c2ccc3[nH]c(-c4cccc(=O)n4CCOc4ccccc4Cl)nc3c2)NNC(=O)C1 587064390 RTLBGJYJHABZNE-UHFFFAOYSA-N 475.936 3.880 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](C)N4)[nH]c2c1 587123747 JOZPVFCIWCYEHN-MEDUHNTESA-N 456.494 3.764 0 1 JHAF CC(C)(C)OC(=O)CN1CC[C@@]2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587341089 VGDLOOFWZKJKPP-NHZRIVAWSA-N 485.508 3.520 0 1 JHAF COC(=O)[C@@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587770854 RMYGKVPWLSNEMV-WNVHLOTPSA-N 471.367 3.890 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@]23CCNC3)N1 587776656 XRNNXBCQDYOAJP-ZLUZWTFRSA-N 468.411 3.938 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809225 RXOFZCHVJQPUKK-LAJNKCICSA-N 452.320 3.946 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)N1 587843327 YRODVQRZKLVEOV-SRVWHDFXSA-N 497.430 3.843 0 1 JHAF CCOC(=O)CCC[C@@]1(c2ccc(OC(C)=O)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963233697 PWQZVWQVTWYLBK-IGKIAQTJSA-N 476.529 3.736 0 1 JHAF COc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Oc2ccccc23)cc1 1772582047 KFEAQMTZLRYIFK-LFKDDQTCSA-N 470.550 3.872 0 1 JHAF C[C@@H](NC(=O)c1ccc(-c2nc(C3CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1 1772608848 LTVBONADLZOZNR-GFCCVEGCSA-N 472.517 3.776 0 1 JHAF CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc4ccc(Cl)cc34)cnc2N)CC1 1772609836 DKGIQYXYEVWNNO-UHFFFAOYSA-N 488.983 3.892 0 1 JHAF Cc1ccc(-n2nc([C@@H]3CCCN(C[C@H]4CCOC4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 1772610433 VIXUYHYYAPVGAN-NHCUHLMSSA-N 485.592 3.692 0 1 JHAF COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(I)cc1)CC2 1857764858 XHASDMXLWYCVQW-UHFFFAOYSA-N 480.346 3.574 0 1 JHAF CC(C)[C@H](C)[C@H](O)[C@@H]1CC[C@H]([C@]2(C)CCC(=O)[C@]3(C)CC[C@@H](O)C[C@@]34C=C[C@@](O)(O4)C2=O)[C@H]1C 2356325828 QSKJBXZZOXFMNA-DTTUDFCSSA-N 476.654 3.805 0 1 JHAF COCCC[C@@H]1Oc2ccc3c(c2[C@H](O)[C@@H]1[C@H]1COc2ccc(OC)cc2[C@@H]1O)CCCO3 2356503473 IXGFNCVIKBBVJG-XMCRAFOVSA-N 456.535 3.600 0 1 JHAF C[C@@H](OC(=O)C=Cc1ccccc1)[C@H]1CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356620694 BPTWUMQKPBIGJX-ZILNCWGPSA-N 496.644 3.772 0 1 JHAF CC1=C[C@@H]2C=CC[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccc(O)cc2)[C@H]3[C@H]1C 2356733752 SPWDDTRKTNRBSL-ASANOQRGSA-N 465.590 3.693 0 1 JHAF O=C1c2ccccc2[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1CCc1c[nH]c2ccccc12 95569099 VPUVBKAHNDGMGQ-VWLOTQADSA-N 478.512 3.703 0 3 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCN(CC)CC 4152052 UHNPEFQCKAIBDD-UPVQGACJSA-N 499.608 3.661 0 1 JHAF COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C4CCNCC4)c3n2)cc1 13470854 AXSWWGAPZLXZQN-UHFFFAOYSA-N 473.581 3.992 0 1 JHAF COc1ccc(Cl)cc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1 13558470 NEOHSJQWGLMTFM-UHFFFAOYSA-N 479.968 3.844 0 1 JHAF COc1ccc2cc([C@@H]3[C@H](OC(C)=O)C(=O)N3c3cc(OC)c(OC)c(OC)c3)ccc2c1 26169652 VQOFHADONFVRNZ-VWNXMTODSA-N 451.475 3.894 0 1 JHAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3ccc(C)s3)cc2[nH]1 35974152 QZHJHSZAPCMKHO-LFPIHBKWSA-N 462.531 3.943 0 1 JHAF Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1 71296967 GIIITGYQMLZQJE-UHFFFAOYSA-N 487.955 3.845 0 1 JHAF O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCOCC1 72125069 WMGUFRGUWSBJIK-UHFFFAOYSA-N 463.929 3.866 0 1 JHAF in-vitro NCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084574 TXYPWTCXRMBOTF-IBGZPJMESA-N 476.023 3.997 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95687434 JHGNJNSIMGGNPB-XLNZFTOWSA-N 487.641 3.948 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95691753 AQYOFVQGYZLVTG-ATLLOTDBSA-N 471.573 3.790 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1ccccn1 95729889 YSAZLHYQJMWLKK-DFIYOIEZSA-N 464.610 3.786 0 1 JHAF CC(C)(C)c1cc(N2CCC(O)=NC2=O)cc(C(=O)Nc2ccc(OS(C)(=O)=O)cc2)c1O 96926932 UCGQAYYAJAYJHB-UHFFFAOYSA-N 475.523 3.567 0 1 JHAF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2cncnc2)cc1 100084980 ZTDUGWPLJVPKPI-LGKQTMLJSA-N 468.582 3.939 0 1 JHAF Cc1c(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cnn1-c1ccccc1 100272814 NZEPIQWLNFROOQ-VXKWHMMOSA-N 456.527 3.789 0 1 JHAF CN(C)S(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccc(F)cc2-3)CC1 100835368 VWDHLMLSGMPARG-OTVXOJSOSA-N 470.661 3.964 0 1 JHAF COc1cc2c(cc1OC/C=C\Cn1cc(-c3ccccc3OC)nn1)N=C[C@@H]1CCCN1C2=O 103244645 IVVHJCUPXSHNMB-XFHJGTJQSA-N 473.533 3.918 0 1 JHAF CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1 114565495 BOGKGWCOWBCLCB-SANMLTNESA-N 478.593 3.686 0 1 JHAF O=C(CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1)Nc1ccc(Br)cc1 136496095 NIKMWQYDUCMNGX-UHFFFAOYSA-N 474.315 3.693 0 1 JHAF CN(C)C1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)CC4)n2)CC1 141172699 OQTXRWVTVFNVBV-UHFFFAOYSA-N 497.651 3.609 0 1 JHAF C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1O 143344895 BXNUNKHBNRXQOE-UHFFFAOYSA-N 450.495 3.904 0 1 JHAF C[C@H]1C[C@H]1[C@H](C)C[C@@H](O)[C@@](O)(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 169290189 QTOXHNDSMJEJPL-NLRZKMFTSA-N 476.698 3.952 0 1 JHAF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 299879507 KUGQTMGAYFMDKB-CVCGSLCWSA-N 472.494 3.546 0 1 JHAF COc1ccc2cc(Nc3nc(C(N)=O)c(NC(=O)c4ccc(NCCO)cc4)s3)ccc2c1 473165272 VOTKNGFCBCKMSH-UHFFFAOYSA-N 477.546 3.804 0 1 JHAF COc1cc(N)c(I)cc1-c1nc2c(F)cnc(Br)c2[nH]1 587178415 BEZPVSPMAFAICN-UHFFFAOYSA-N 463.048 3.722 0 1 JHAF CCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587741509 HRMIUXKXACATJX-FPSMJMQUSA-N 455.368 3.720 0 1 JHAF Cc1cccc(C(=O)[C@@]2(c3ccc4ncnn4c3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587794605 NJODRTYDFBGYKP-FATZIPQQSA-N 480.341 3.995 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)cc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809185 RPVHASPLDWVDLG-LAJNKCICSA-N 452.320 3.946 0 1 JHAF Cc1nc(NC(=O)CCC(=O)O)sc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587852425 KZMZBHBBNXVMIE-AYLIAGHASA-N 470.364 3.954 0 1 JHAF Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3ccccc32)c1 653799955 LCADZHCUPJEXRE-UHFFFAOYSA-N 492.535 3.917 0 1 JHAF CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963023872 IMZZHOFIJNKNTJ-CRYYWNKWSA-N 474.561 3.683 0 1 JHAF CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)ccc1OCC(=O)N(C(C)C)C(C)C 963491316 LVFUXTSMTBGLFY-RXFWQSSRSA-N 484.593 3.812 0 1 JHAF O=C(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)C[C@H](NC(=O)Nc1cccc(C(=O)O)c1)CC2 1857649794 APOOVXXMHMKACB-MRXNPFEDSA-N 495.517 3.863 0 1 JHAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@H]1O 2356338356 VBEGUXUWUNPSPJ-OKKFUEHMSA-N 480.671 3.684 0 1 JHAF CC(C)C(=CCO)CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1[C@H](O)[C@@H]3O 2356407922 PFMUIIRNBULAKV-CRBBOYRFSA-N 476.698 3.974 0 1 JHAF C[C@@H](O)[C@H]1CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356729818 MLCCDIGUABIIFB-ZILNCWGPSA-N 496.644 3.772 0 1 JHAF Cc1cccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)c1 61907584 SWFNFUNCTKNQAI-SANMLTNESA-N 462.571 3.701 0 3 JHAF C=C(C)[C@@H]1Cc2c(cc(OC(C)=O)c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 3197543 RDDZJXAOJKXMKR-UZQPLGKSSA-N 452.459 3.629 0 1 JHAF biogenic COc1ccccc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 13529924 KADIXLCBNDLURG-UHFFFAOYSA-N 462.531 3.756 0 1 JHAF COC(=O)c1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)O[C@]2(O)c2ccc(OC)cc2)cc1 13761486 YKHVTFMXBOREDW-HHHXNRCGSA-N 474.465 3.609 0 1 JHAF CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1cccnc1 13813376 FGDXJSBOTIKISM-RUZDIDTESA-N 473.602 3.865 0 1 JHAF O=C(O)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCCC2)C1 27209322 RSNPJFMCBJYERY-KRWDZBQOSA-N 456.370 3.644 0 1 JHAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2C(=O)CSc3ccccc32)CC1 27978699 GXUKUASABKZQLA-UHFFFAOYSA-N 481.618 3.576 0 1 JHAF CO[C@@H](C)C(=O)OCC1(N(C(=O)[C@@H](C)OC)c2ccccc2)CCN(CCc2cccs2)CC1 28016782 CDHJITUHOCSPJU-RTWAWAEBSA-N 488.650 3.771 0 1 JHAF COc1cccc([C@H](CCc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1 28958138 YDMLHIJQHJTIRS-VWNXMTODSA-N 484.618 3.639 0 1 JHAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccccn3)CC2)[C@@H]1c1c[nH]c2ccccc12 33686530 HNDHEYVHZZVBAX-UIOOFZCWSA-N 465.557 3.822 0 1 JHAF CC(C)CS(=O)(=O)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102362 NUTHUWJMSUATNV-HXUWFJFHSA-N 456.534 3.625 0 1 JHAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128637 BGVAMPOPHCVVSQ-UHFFFAOYSA-N 486.576 3.729 0 1 JHAF COc1cc(-c2csc(N[C@@H](CCSC)C(=O)NC[C@@H]3CCCO3)n2)cc(OC)c1OC 82194002 LILARFJVPFDQCH-HOTGVXAUSA-N 481.640 3.665 0 1 JHAF COc1cc([C@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3CC4)C[C@H]2O)ccc1O 85568158 FMYMTTJXYQPTJU-RXMJPHHWSA-N 476.525 3.595 0 1 JHAF biogenic,in-vitro COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CN(C)C)CC2)ccc1Cl 95583572 AREUOMXQUXCLHD-UHFFFAOYSA-N 494.345 3.628 0 1 JHAF O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)NC1CCCCC1 95665162 CQIBVYHVEGTDTB-YTAKYCMFSA-N 471.598 3.538 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688220 CVCHHDIHRAXKQN-YGKZAACZSA-N 457.546 3.514 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H]1CO2 95891473 QGPGDZBDPLAGRD-BGWNEDDSSA-N 497.567 3.507 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2c(F)cccc2Cl)CC1 104290701 MTMFWMDWHZBCFL-GGAORHGYSA-N 493.410 3.978 0 1 JHAF CC[C@@](C)(O)[C@H]1C[C@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 195405399 QRKTXOUBZSDKCE-RBSZRWNHSA-N 451.607 3.857 0 1 JHAF CN(CCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)C(=O)Cc1cn[nH]n1 209485059 CWKKZESNMDOVST-UHFFFAOYSA-N 454.358 3.551 0 1 JHAF NC[C@H](c1ccc(F)c(C(F)(F)F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219029122 AAUFNNMZNJHJBR-LJQANCHMSA-N 478.469 3.845 0 1 JHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)c(Br)c2)C[C@H]2CC[C@H]1N2C 253739971 SOOWMMHWPWUDNC-YIKOMLBNSA-N 464.141 3.793 0 1 JHAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CCOC(C)C)c3)ncc2Cl)c1 473110905 XJNNYIYLIOIBTD-UHFFFAOYSA-N 455.950 3.654 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(Br)c(O)c4[nH]3)cccc12 586941076 DPJSSWXIFWDODN-UHFFFAOYSA-N 475.368 3.729 0 1 JHAF COc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 586943031 MGPAIICVXXNLAU-UHFFFAOYSA-N 489.189 3.618 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2c1 587043446 QSDCUYXWPTUEJO-GOSISDBHSA-N 474.608 3.992 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(Cc1nc(=NC(=O)c3ccc(F)cc3)s[nH]1)CC2=O 587469446 ZYAKPIXNJKYTAH-HSZRJFAPSA-N 455.511 3.976 0 1 JHAF COc1cc2c(cc1OC)[C@]1(C(=O)N3CCCc4cccc1c43)N(C(=O)c1ccccc1N)CC2 963134098 BFTIEMQLYRXBGF-MUUNZHRXSA-N 469.541 3.521 0 1 JHAF C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(C(C)=O)[C@H](C)C5)cc4)nc32)c1 1772641192 BREVVBALZAVOPI-GOSISDBHSA-N 496.575 3.741 0 1 JHAF O=C(NCc1ccccn1)c1nc(CCN2CCc3nc4ccccc4n3C2)sc1Cl 1857589273 ONVMPHKXAWVFLJ-UHFFFAOYSA-N 452.971 3.530 0 1 JHAF CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1 1857642682 RPDQYBNAJDAGIK-UHFFFAOYSA-N 456.550 3.755 0 1 JHAF COc1ccc(S(=O)(=O)[C@@]2(C(=O)Nc3ccccc3N)CCC3(CCNCC3)C2)cc1Cl 1857748140 HFQHPOGEBAOEFR-QHCPKHFHSA-N 478.014 3.636 0 1 JHAF CC(C)(O)CN=c1nc(-c2cccc(C(C)(F)F)n2)[nH]c(=Nc2cc(F)cc(C(F)(F)F)c2)[nH]1 1857771639 ALWYCXBAKHGWLZ-UHFFFAOYSA-N 486.420 3.973 0 1 JHAF CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 2356684014 IADYMQZFKRTNKH-PGKNDOOASA-N 450.660 3.560 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](C2=CCNC(N)=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356816077 CXKYUUOBCCATMJ-UIFDUCBYSA-N 462.546 3.865 0 1 JHAF COc1ccc(CN2CCC[C@H](O)[C@@H](NC(=O)c3ccc(OCc4c(C)noc4C)cc3)C2)cc1 2356832490 JVHZHOIOZLVMBV-UIOOFZCWSA-N 479.577 3.634 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCc4ccccc4)C[C@H]3C(=O)N[C@@H](C)CO)ccc2c1 4381905 QFOASWWHIREMME-GQHLQYEBSA-N 490.600 3.635 0 1 JHAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)C(C)(C)C 13537130 VWOCNCSPAMSZKB-DHIUTWEWSA-N 459.631 3.653 0 1 JHAF Oc1cc(Oc2c(O)cc(O)cc2O)cc(Oc2c(O)cc(O)c(-c3c(O)cc(O)cc3O)c2O)c1 15218807 WMZFYLARHMWWIG-UHFFFAOYSA-N 498.396 3.994 0 1 JHAF biogenic CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 26509256 VKWFIQOEMOOVBX-RBZQAINGSA-N 483.653 3.599 0 1 JHAF CC(=O)Nc1ccc(Sc2ccc(N3C[C@H](CNC(=S)NC4CC4)OC3=O)cc2F)cc1 28367647 YJQQZSMKQWVGTG-KRWDZBQOSA-N 474.583 3.887 0 1 JHAF O[C@H](COc1ccccc1)CN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 29568365 CGYQPWOEGMAZMS-QHCPKHFHSA-N 457.578 3.796 0 1 JHAF COc1cccc(Cc2cc(C)nn(CCNC(=O)Nc3ccc(Br)cc3)c2=O)c1 43060225 PTCWAOJMJFBXHJ-UHFFFAOYSA-N 471.355 3.735 0 1 JHAF Nc1ccccc1S(=O)(=O)N1C[C@H](n2cnc3c(Cl)nc(Cl)nc32)OCc2ccccc21 66076416 WCUKRZYGNRPDDL-MRXNPFEDSA-N 491.360 3.640 0 1 JHAF O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc[n+]([O-])c1 66114055 CKPAAHHDVWNALZ-RUZDIDTESA-N 450.922 3.620 0 1 JHAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=S 82153979 ZOSAVGSYBNMSTG-MJBXVCDLSA-N 494.948 3.522 0 1 JHAF CC(=O)Nc1ccc2nc(NC(=O)CSc3nnc(Cn4cnc5ccccc54)o3)sc2c1 84653208 CXXGDIPCHSTSBI-UHFFFAOYSA-N 479.547 3.767 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CN(C(=O)c2ccccn2)C1 95660971 MSIMDBUDOQTQJB-XMMPIXPASA-N 468.557 3.515 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc2ncc(C3=CCCC3)cc2C1=O 95699577 HWGIWWAGVCHGKZ-WYEJZRMESA-N 493.604 3.699 0 1 JHAF COc1ccc(N(C(=O)CO)[C@H](C(=O)NCCc2ccccc2)c2cccs2)cc1Cl 95771690 NMXRXXKUDIECKS-QFIPXVFZSA-N 458.967 3.836 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H]1CO2 95891696 DKHCSRIUGWHVRO-BJKRXLBYSA-N 493.604 3.929 0 1 JHAF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cncnc2)cc1 100106564 ZTDUGWPLJVPKPI-UQWUFBTJSA-N 468.582 3.939 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2CN(c2ncc4ccc(F)cc4n2)CC3)c1 101352689 NWJKCXUCJNGHMP-PMACEKPBSA-N 457.513 3.542 0 1 JHAF CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@@H]3[C@H](C)[C@H](O)O[C@]3(O)C=C12 253636189 VUBFFVCJUJKTKT-SEFQOAPASA-N 450.572 3.791 0 1 JHAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NS(C)(=O)=O)CC4)nc3cc2Cl)CC1 261089462 DGQCODLOOZUGMQ-WEHONNDLSA-N 486.107 3.701 0 1 JHAF O=C(c1ccc2c(c1)nc(O)c1cnn(C3CCOCC3)c12)N1CCO[C@@H](c2ccc(F)cc2)C1 261181508 WFCJGRQWOXVRIF-HSZRJFAPSA-N 476.508 3.994 0 1 JHAF COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCN(C(C)C)CC3)c2cc1OC 299829976 UIPOVMXYICVCAY-UHFFFAOYSA-N 470.662 3.855 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299876581 FXXPAKSOYXHFQL-RJRADHEHSA-N 487.600 3.963 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586962415 WXLNHKUPFDMZOC-VDGAXYAQSA-N 488.635 3.508 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c2c1 587143621 BIUYLZPAUZSFOP-INIZCTEOSA-N 469.380 3.738 0 1 JHAF Fc1ccc(Br)c(-c2nnc(CCc3nc4c(S)nc(S)nc4[nH]3)o2)c1 587157970 RIEBUZRZRUOAPQ-UHFFFAOYSA-N 453.322 3.667 0 1 JHAF O=C1CCc2cc3nc([C@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c3cc2N1 587171486 QGCCROMIROFNNU-JOCHJYFZSA-N 450.495 3.655 0 1 JHAF CCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587745188 VRDUPPWPUSZQKU-ZQWRNJAYSA-N 455.368 3.720 0 1 JHAF Cc1c(O)ccc2c1[C@](CCCCC(=O)O)(c1ccccc1Br)N[C@H](C(=O)O)C2 963466399 CZBIQKQWBIGUHN-JTSKRJEESA-N 462.340 3.951 0 1 JHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)cc2[nH]1 1772620507 PMMIKGJKPMVVPC-RUZDIDTESA-N 458.474 3.599 0 1 JHAF Cn1cncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1 1772625138 XFRDFYVQXADIFC-OAQYLSRUSA-N 465.916 3.987 0 1 JHAF COC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2ccc(N3CCOC[C@@H]3C)cc21 1772652836 VZWPIGWPJXXYDY-IRXDYDNUSA-N 478.601 3.702 0 1 JHAF COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@@H]3COC(C)(C)OC[C@@H]32)cc(OC)c1O 2356400604 DJEMZLJVTQVYRD-GUXCAODWSA-N 460.523 3.836 0 1 JHAF CC=C(C)C(=O)O[C@@H]1c2ccc(OC)c(OC)c2-c2cc3c(cc2C[C@@H]2C(=O)OC[C@H]21)OCO3 2356699200 HZNOSVGJVCCWGQ-YZZKKUAISA-N 466.486 3.995 0 1 JHAF O=C(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)Nc1cccc(F)c1 2356740957 YQGYAAJKFTXIIP-PUHATCMVSA-N 455.486 3.665 0 1 JHAF CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2ccccc2)[C@@H]1CCCO 13634648 AMLUEPYZYOXFLG-VBOOUTDYSA-N 464.606 3.780 0 3 JHAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1ccc(F)cc1 61924212 NTHAQRJXRMGPSG-SVWBVHECSA-N 450.514 3.666 0 3 JHAF CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(C)C(=O)Cc1ccccc1 61927091 FBJCXLXJRYTXLS-UHFFFAOYSA-N 483.528 3.685 0 3 JHAF CC(C)C[C@H]1COc2cccc(F)c2S(=O)(=O)N1Cc1cn(CC2CCCCC2)nn1 96020702 HPZXBHKXQSJREU-IBGZPJMESA-N 450.580 3.996 0 3 JHAF CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O 102539947 LYDAVVHINZSXHK-UKWMHNODSA-N 474.557 3.630 0 3 JHAF O=C(N[C@H]1CCc2ccccc21)C1=CN2CCN(Cc3ccccc3C(F)(F)F)C(=O)N=C2O1 205212372 LKGOARXQARNWOG-IBGZPJMESA-N 470.451 3.974 0 3 JHAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1c[nH]c2ccccc12 9559703 UPDOJZAXYUAFPE-RPBOFIJWSA-N 482.540 3.656 0 1 JHAF Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(NCc3c[nH]c4ccccc34)c12 13554707 IQFCTZDMWNSJPP-UHFFFAOYSA-N 452.522 3.599 0 1 JHAF Nc1nc(NC[C@H]2CCCN2Cc2cc(Cl)cc(Cl)c2)nc2nc(-c3ccco3)nn12 13612453 NGWZZOLZSMAASQ-OAHLLOKOSA-N 459.341 3.745 0 1 JHAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(Br)ccc2n1 33820065 FULSUCQMUMKHIZ-OAHLLOKOSA-N 466.335 3.553 0 1 JHAF C[C@H]1CCCCN1CCCNc1ncc(C(=O)NC[C@H]2CCCO2)c(NCCc2ccccc2)n1 58487641 OBFLKUHVJKMSEP-JTHBVZDNSA-N 480.657 3.716 0 1 JHAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)C1CCCC1 71296049 OGBNFYQXHBAAON-NDEPHWFRSA-N 488.540 3.851 0 1 JHAF O=S(=O)(NC1CCN([C@H](c2cnccn2)c2ccc(F)cc2F)CC1)c1ccc(Cl)cc1 72103524 QYMIFYWPIDIAHU-QFIPXVFZSA-N 478.952 3.941 0 1 JHAF OCc1cc([C@H](O)CNCCc2ccc(NC[C@@H](O)c3ccc(Cl)cc3)cc2)ccc1O 73224092 DICCGZBBBGIPQV-JWQCQUIFSA-N 456.970 3.549 0 1 JHAF C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2CC[C@H]3[C@H](N[C@H]4[C@@H]5C[C@@H](O)[C@]46CCC[C@@H]6CC[C@H]35)[C@@H]2[C@]2(O)CN12 85547674 QVDOAUMOORHANP-HRHHYXFXSA-N 476.661 3.549 0 1 JHAF biogenic,in-vitro COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1 95598079 VGIOZQMDHCDIJC-UHFFFAOYSA-N 451.527 3.854 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95905854 AEFADZCEQYXFMC-VJBWXMMDSA-N 469.973 3.643 0 1 JHAF CNc1ccc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1 103129535 JFIAVEATUHYZRN-GOSISDBHSA-N 471.521 3.611 0 1 JHAF CCOC(=O)C[C@@H](NC(=O)Nc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 103290913 XXRZPUBFEOOXMA-PFKOEMKTSA-N 484.549 3.592 0 1 JHAF COC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1 114344555 BGCQKRIZWQNGJK-QFIPXVFZSA-N 471.517 3.789 0 1 JHAF C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC 137890467 XCGXIKJHGROCJB-UHFFFAOYSA-N 460.307 3.998 0 1 JHAF CCNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12 167330595 NSIHEYUUBXTPNJ-UHFFFAOYSA-N 460.582 3.579 0 1 JHAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NC(=O)COc2ccccc2)[C@@H]1/C=C/c1ccccc1 169302808 NMXNARSXNSPCMN-KVDYXNRMSA-N 498.579 3.649 0 1 JHAF C[C@@H](c1cccc(C(=N)N)c1)c1cc(O)n(-c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1O 169717577 SFPHPONSOWMXPX-HNNXBMFYSA-N 476.558 3.639 0 1 JHAF CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCO)cc6)[nH]c5c4)[nH]c3c2)CC1 205109638 WTPKGKIYMXDNJN-UHFFFAOYSA-N 468.561 3.896 0 1 JHAF CN(C)CCCNC(=O)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1 220102717 VSGBDUXVFYELCK-UHFFFAOYSA-N 471.483 3.789 0 1 JHAF CS(=O)(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 226053737 KWNXZADHKDJCIJ-UHFFFAOYSA-N 462.579 3.771 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)cc2F)C1 299877782 HWKQDSARYWLSRR-OZOXKJRCSA-N 464.324 3.961 0 1 JHAF COc1ccc2c(C)c(CCc3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c(=O)oc2c1C 586918939 UEMQWGJRKGMAHR-UHFFFAOYSA-N 458.518 3.835 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc3c(c2)OCCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587835555 POSGTXWPBKEAPM-AMXDTQDGSA-N 478.314 3.535 0 1 JHAF O=C([C@H]1CCNC1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1 653845074 GHRYKPDKZNEOTA-SFHVURJKSA-N 489.451 3.824 0 1 JHAF CC(C)(C)OC(=O)N1CCC2(C1)CC1(C2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962672011 SNWITDBPRDPADL-WNMGUVTHSA-N 451.567 3.950 0 1 JHAF O=C1C[C@@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2cc(Br)ccc2O1 962969362 QKFNIXRAAVFQKW-KZULUSFZSA-N 458.642 3.532 0 1 JHAF Cc1nccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1O 963061924 GEZAYHDGIQFACJ-CNNODRBYSA-N 467.522 3.664 0 1 JHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2coc3cc(Br)ccc3c2=O)N1 963233558 OXXIYFVEAPRPCK-AZUAARDMSA-N 451.276 3.792 0 1 JHAF CNc1cc(-c2nnc(CNc3cccc(C(=O)NCc4c(F)cccc4F)c3)n2C)ccn1 1772610135 CZLRMNGEEMKLTH-UHFFFAOYSA-N 463.492 3.739 0 1 JHAF CS(=O)(=O)c1cc(Cl)cc(CNC(=O)c2ccc(-c3nc(C4CC4)cnc3N)cc2F)c1 1772629652 GQZJZBYQWKCGQM-UHFFFAOYSA-N 474.945 3.729 0 1 JHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccnc(C(F)(F)F)c1 1857553261 BBKJYZVOZRXGTO-UHFFFAOYSA-N 482.466 3.925 0 1 JHAF Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)o1 1857615022 JBJGHULSBXMOHN-GOEBONIOSA-N 463.763 3.972 0 1 JHAF C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)SC[C@@H]1C1CCOCC1 1857616507 PZCOYONDHXLHIX-OPAMFIHVSA-N 477.537 3.703 0 1 JHAF Fc1ccc(N2CCN(C[C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3ccccc3)CC2)cc1 2356815801 CVIWDHBRDDTHKE-BPYKYCOYSA-N 467.658 3.645 0 1 JHAF CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@H]1c1ccccc1OC(=O)c1cccs1 13125877 STPIWSXKPHLDEB-FQEVSTJZSA-N 472.519 3.736 0 3 JHAF COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N(C)C)cc1OC 4077000 JKNAJHNLJMIZAW-TZIWHRDSSA-N 476.371 3.712 0 1 JHAF COCCCC[C@]1(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)CCCO1 13442271 FPKILHQBPJHCHS-KDYSTLNUSA-N 485.577 3.849 0 1 JHAF C[C@H](CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 13760680 TXVBBLNFLUZGIT-CYBMUJFWSA-N 466.442 3.616 0 1 JHAF CCCCOc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C(=O)c1c(F)cccc1F 14945665 YDLIDSKVQPSYJF-UHFFFAOYSA-N 476.505 3.743 0 1 JHAF O=c1[nH]ccc2c(OC[C@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc12 22934112 AFNCJMSWYZEURT-XMMPIXPASA-N 469.585 3.675 0 1 JHAF CCOC(=O)C[C@H]1C[C@@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C 27982725 QQIZZZZYZWSQLD-IAGOWNOFSA-N 481.553 3.890 0 1 JHAF CCCC[C@H](O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@H](C)CC 40449459 RNOAXHNFMVQNMX-XNTOXWQXSA-N 471.683 3.759 0 1 JHAF CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)cc(F)c2Cl)([C@H]2CCCCN2C)CC1 40866654 GAUTYHKZTBWXHG-LJQANCHMSA-N 492.032 3.654 0 1 JHAF CC(C)CN([C@H](C)C(=O)N[C@@H](CN1CCCC1)c1ccccc1)S(=O)(=O)Cc1ccccc1 45314940 ZIHKNZYAUAFXPH-RDGATRHJSA-N 471.667 3.816 0 1 JHAF CCc1nn(-c2ccc([C@@H](C)NC(=O)C3(NC(=O)c4cc(OC)no4)CC3)c(F)c2)c2ccccc12 72110992 SULJESTXXUAONP-OAHLLOKOSA-N 491.523 3.863 0 1 JHAF COc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1 72173644 CFQKUDNKFVYAOC-UHFFFAOYSA-N 461.606 3.631 0 1 JHAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4F)c3)c2s1 73197594 QFGOTCHUFZRMMD-QFIPXVFZSA-N 467.566 3.590 0 1 JHAF C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2ccnc(N)c2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 85594680 JRMIHDKUMCHZCG-DUZLIIFKSA-N 492.572 3.900 0 1 JHAF biogenic,in-vitro Cc1cccnc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O 88346127 IHKSKPOBJHOOTR-UHFFFAOYSA-N 475.512 3.837 0 1 JHAF O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 95578092 LGXNBGWSOROIQH-ZCYQVOJMSA-N 475.568 3.872 0 1 JHAF in-vitro COc1ccc(OC)c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1 95580590 QKPDZHYSSSJFQZ-UHFFFAOYSA-N 481.524 3.513 0 1 JHAF CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12 95596153 WYOGKBISHJDQGY-UHFFFAOYSA-N 451.548 3.562 0 1 JHAF COc1ccc(CN2C[C@H](C)[C@@H](OC)CN(C)C(=O)c3ccc(NC(C)=O)cc3OC[C@@H]2C)cc1 95691257 PBVUUWJEAMTKEB-DGUDUIIESA-N 483.609 3.660 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CCC2)C1 95868463 VPCHJIFNFUTHIZ-QHCPKHFHSA-N 463.553 3.745 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccncc5)cc4)[C@H]3C2)c1 95875671 ZQUCATWKHBKHQP-ZONZVBGPSA-N 477.630 3.670 0 1 JHAF CCC[S@](=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)CC1 143374763 YLDWSHIYHMTJQS-PGUFJCEWSA-N 491.621 3.729 0 1 JHAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccnc(N5CCCCC5)c4)c3)ncnc12 166970040 BXONPPLBOJAICG-UHFFFAOYSA-N 481.560 3.978 0 1 JHAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168337711 HEJWZFMYFRUJAC-CYGHRXIMSA-N 493.471 3.665 0 1 JHAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4C[C@@H](C2)C(F)(F)[C@@H](C4)C3)cc1F 216204163 AIZHFCJMCXBSRJ-AKGDUJLNSA-N 480.936 3.856 0 1 JHAF CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)C2CC2)c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586989659 NYRUZARGPKTNIA-NPMXOYFQSA-N 455.466 3.834 0 1 JHAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(S(=O)(=O)CC)ccc2[nH]1 587181697 ZTUQAYORBWRXFQ-SNVBAGLBSA-N 458.325 3.796 0 1 JHAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587256201 ZRPGZKUYEJZUHO-OAHLLOKOSA-N 464.975 3.619 0 1 JHAF CCn1cc([C@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1 587342414 NFGZQLAXHFCLRI-RSXGOPAZSA-N 465.525 3.643 0 1 JHAF C[C@]1(c2ccc(N3CCN(CCO)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342976 IMGPSVHIXQDSTA-XTEPFMGCSA-N 476.548 3.920 0 1 JHAF CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439660 WCTLWRAYBDXCKH-GNMOFYLKSA-N 479.529 3.793 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(Br)cc(C(=O)O)cc12 587682232 KLISIDQEVXONBY-MDTSDYNXSA-N 484.119 3.779 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c[nH]c(C(=O)N3CCC[C@H](CO)C3)c2)N1 587793601 RKHQBKFNPNRGEV-QLEMLULZSA-N 464.379 3.559 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809297 SMZMFSNARSYQQO-AMXDTQDGSA-N 482.346 3.955 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CC(C)(C)CC(=O)O)[nH]c4c3)cc2)CC1 587956149 VZILRSBEHAVHJX-UHFFFAOYSA-N 463.582 3.606 0 1 JHAF COc1ccccc1N1CCN(c2nc3ccccn3c(=O)c2[C@H]2NCCc3ccc(F)c(C)c32)CC1 962144366 KBPIAKZAWUJKGG-MHZLTWQESA-N 499.590 3.712 0 1 JHAF C[C@@]1(COc2ccccc2OCC(=O)O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962918457 IWFBAOLTQTZNFP-LVXARBLLSA-N 479.485 3.541 0 1 JHAF COc1ccc(-c2nc(S)nc(C[C@]3(C)N[C@H](C)Cc4c(OC)ccc(OC)c43)n2)cc1OC 963631464 DMEFEIQQPKKUJE-PWECECGKSA-N 482.606 3.854 0 1 JHAF CC(C)(O)[C@@H]1OC(=O)C=C2[C@H](CC[C@]3(C)[C@]2(O)CC[C@H]2Cc4c([nH]c5ccccc45)[C@]23C)O1 2356324916 LZJSYSGVWJELTF-KQMPKFDQSA-N 451.563 3.888 0 1 JHAF COc1cccc([C@H](CC(=O)O)[C@H]2N(O)C(C)=C(C)N2Cc2ccc3c(c2)OCO3)c1OC 2356832476 JVFIQMNXSJZRSJ-MHECFPHRSA-N 456.495 3.775 0 1 JHAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCC2)[C@@H]1c1c[nH]c2ccccc12 3957824 XNKBTTRVIUAKCQ-FTJBHMTQSA-N 474.605 3.697 0 3 JHAF CCCCCC1=C(C(=O)OC)[C@H](C(=O)OCC)N(S(=O)(=O)C(F)(F)F)c2ccccc21 13814385 RBQCNTBFTVCDAK-QGZVFWFLSA-N 463.474 3.795 0 3 JHAF C[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1 15953073 VWZLPNRBNCVRPK-YKSBVNFPSA-N 496.567 3.985 0 3 JHAF C[C@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)c1ccccc1CCc1ccccc1 61904478 RJCNNHOVGZXNTN-XMMPIXPASA-N 468.600 3.643 0 3 JHAF COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCC(C)(C)CO)cc1OC 767386 YOMNBKPNRRDNAK-CTNGQTDRSA-N 491.382 3.693 0 1 JHAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)o2)nc1C 1842134 PSRLDZCHERLWPG-ZWKOTPCHSA-N 466.515 3.994 0 1 JHAF NCCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4cccc(C(=O)Nc5ccccc5)c4)C3=O)cc12 13603496 SRIUFSJBXOVUBJ-RUZDIDTESA-N 481.556 3.585 0 1 JHAF CCc1nnc(NC(=O)[C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)s1 20416219 UAQSKDUEYDGOIV-QGZVFWFLSA-N 475.578 3.568 0 1 JHAF CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4cccc(Cl)c4)s3)C2)C1 28461070 JVOYYMOKYAFJGF-MOPGFXCFSA-N 461.031 3.971 0 1 JHAF Cc1cc(C)cc(Sc2c(CN3CCOCC3)c(C)[nH]c(=O)c2I)c1 38910760 BUKGTIWMEIGXAH-UHFFFAOYSA-N 470.376 3.888 0 1 JHAF C[C@H](Nc1nc(Nc2cc(C3CC3)n[nH]2)c(Cl)c(NC(CO)CO)n1)c1ccc(F)cc1 40860351 KJZIVTDADVVLOO-NSHDSACASA-N 461.929 3.551 0 1 JHAF Cc1ccc(N(CCCNC(=O)c2ccc(F)cc2)C2=NS(=O)(=O)c3ccccc32)cc1 64560491 SLXCPNCTOLCFLZ-UHFFFAOYSA-N 451.523 3.910 0 1 JHAF COc1ccc2nc(C)cc(-n3cc(CNS(=O)(=O)c4ccc(Cl)c(Cl)c4)nn3)c2c1 71282122 QIJQKBPVOBADHP-UHFFFAOYSA-N 478.361 3.918 0 1 JHAF O=C(O)[C@@H]1CSc2c(-c3cn[nH]n3)c(Cc3cccc4ccccc34)c(Br)c(=O)n21 84668514 ISYNFDGRNQPWQB-INIZCTEOSA-N 483.347 3.871 0 1 JHAF COc1cc(C[C@@H](CO)C(=O)C[C@@H](O)[C@@H](Cc2ccccc2)Cc2ccc(O)c(OC)c2)ccc1O 85632413 CIMJVHZHOTUCEB-JCYRPKCISA-N 494.584 3.688 0 1 JHAF biogenic,in-vitro C/C=C(\C)C(=O)O[C@@H]1[C@]2(C)[C@H](C)[C@H](OC(=O)/C=C\SC)CC[C@@H]2C[C@@]23OC(=O)[C@@H](C)[C@@]12O3 85675975 DDMWYCBISCBTIJ-QGXRHBMCSA-N 464.580 3.767 0 1 JHAF in-man CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95689582 JAZMVIWKDLKWHZ-WZOHSFFVSA-N 482.625 3.826 0 1 JHAF COc1ccccc1CN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H]1C 95693136 ZMJDYVBEASXUEV-UYXZNNOOSA-N 483.609 3.660 0 1 JHAF O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2 95901160 QCWGZZFVUFXXDT-ASASOQJESA-N 465.550 3.728 0 1 JHAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CC[C@H](O)C2)nc1 96170179 RXQOHABDWUHHHQ-NRFANRHFSA-N 474.948 3.540 0 1 JHAF CCc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2nncc-2c1O 101506467 HUQJPMQXPPKPQF-UHFFFAOYSA-N 463.519 3.537 0 1 JHAF NC(=O)n1cc(NC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 147975455 KGRBDOGVPADNLL-KPHUOKFYSA-N 469.904 3.529 0 1 JHAF O=C1[C@H]2[C@@H]3CC[C@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169303495 FRZNUZUVDOGPJZ-PTROGCMSSA-N 475.555 3.885 0 1 JHAF O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC(CO)CC1 207290809 URZUCAWRENUEMQ-CQSZACIVSA-N 495.630 3.674 0 1 JHAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 255285117 YRXCLNDPESBJHL-DAKZBPTQSA-N 472.622 3.577 0 1 JHAF C/C=C(\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@]12C 257476674 LRRBQWHWKJDDAW-NDPBZDJYSA-N 492.697 3.700 0 1 JHAF endogenous,in-man COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl 299836885 NXJJDPAUDJRDIQ-UAPYVXQJSA-N 497.983 3.758 0 1 JHAF O=C(O)c1cc(Br)cc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c12 586951485 WMSVXGYKIKGONX-UHFFFAOYSA-N 493.383 3.956 0 1 JHAF O=C(O)[C@H]1[C@@H](c2nc3cnncc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010047 FHBIMFCOFVBVEV-JPXVLNSISA-N 462.935 3.983 0 1 JHAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 587040541 NSRIYEBTLFCESY-JOCHJYFZSA-N 452.580 3.682 0 1 JHAF O=S(=O)(c1ncccc1-c1nc2c(Cl)ncc(I)c2[nH]1)C(F)(F)F 587127362 REGWDZUIQYXDJG-UHFFFAOYSA-N 488.616 3.571 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(Cl)cc(I)c3)[nH]c12 587183099 ASKOUPXFLZAMHN-UHFFFAOYSA-N 461.712 3.738 0 1 JHAF COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)([C@@H](C)N1C(=O)CCC1=O)[C@@H](C2)C3=O 587418297 OMZBUPQYCFPRBD-VKXQYLOKSA-N 470.319 3.638 0 1 JHAF Cc1ccc(S(=O)(=O)N(C)CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587658398 OXWMNSACLMJFIR-UHFFFAOYSA-N 483.496 3.611 0 1 JHAF COCCCN1C=C[C@]2(NCCc3cnc4c(OC)cccc4c32)[C@@H](Cc2ccc(F)cc2)C1=O 963046935 MMAMPCLYIJXWFV-FIPFOOKPSA-N 475.564 3.975 0 1 JHAF COC(=O)COc1ccccc1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963137967 IEMHOUUXIZGXFG-SANMLTNESA-N 476.529 3.626 0 1 JHAF COC(=O)[C@@H]1CCc2ccccc2[C@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963190038 WIUYLKGLWYEPSP-PXARDIRTSA-N 453.844 3.937 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC[C@H](c4ccccc4C(F)(F)F)O2)C3=O)cn1 1772607082 IGNRWMMSKVLHNK-HRAATJIYSA-N 472.467 3.737 0 1 JHAF COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)n2N)cc(OC)c1OC 1857569561 IZIAFSCOVJETDX-UHFFFAOYSA-N 471.583 3.713 0 1 JHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(C4=CCNCC4)cc3s1)CCNC2 1857583238 SQIAGFMQNQNXHC-UHFFFAOYSA-N 497.690 3.612 0 1 JHAF CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4cc5cccnc5[nH]4)ccc3OC[C@H]21 1857584717 ODGRZYYSJPOCQE-ISKFKSNPSA-N 464.566 3.696 0 1 JHAF CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C 15936675 WBYOTMDLFSMNOV-QHYAIYAISA-N 470.909 3.819 0 3 JHAF COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)Nc4ccc5c(c4)OCO5)=CC3=N2)cc1 100472202 CEZMQBTVNXJPMO-KXBFYZLASA-N 460.412 3.541 0 3 JHAF COC(=O)[C@]12C[C@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C 203458301 FUXCAZZXUUEDFG-LNIHCYRDSA-N 472.582 3.517 0 3 JHAF CC(=O)N1CCc2c1cccc2S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc1cc(Cl)ccc1F 206492520 XGCUVVZZZHLUSB-IBGZPJMESA-N 481.977 3.720 0 3 JHAF CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 760226 IYFGYEQVIJXNDM-DHIUTWEWSA-N 463.578 3.736 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccc(OC)c(OC)c1)C(C)=O)CC(C)(C)O2 771256 NGYYSIROUPLFQL-JTHBVZDNSA-N 498.620 3.898 0 1 JHAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296492 IGNLEZCVMDDGNW-CTNGQTDRSA-N 466.340 3.673 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)C4CCCC4)C[C@H]2C(=O)N3)c(OC)c1 5396137 DOEOKKAUIJRLAV-MBSDFSHPSA-N 477.561 3.603 0 1 JHAF biogenic CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)nc2n(CCC)c1=O 13679034 QZRYHFVTTSQWHO-UHFFFAOYSA-N 479.512 3.530 0 1 JHAF O=C1N[C@H](Cc2c[nH]cn2)C(=O)N1C[C@H](CCN1CCC(c2ccccc2)CC1)c1ccccc1 26834887 DZHBVHZXCWRTLK-AZGAKELHSA-N 471.605 3.926 0 1 JHAF COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(C(=O)NC(c2ccccc2)c2ccccc2)C1=O 28895086 RCAVKMAZWPXDRK-OAQYLSRUSA-N 491.975 3.965 0 1 JHAF CSc1ccc(-c2ccc(S(=O)(=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801873 XQDJISOXSDMORY-JOCHJYFZSA-N 495.578 3.989 0 1 JHAF CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 40441872 MUQNGPZZQDCDFT-VIJBJZGCSA-N 454.966 3.889 0 1 JHAF COc1ccnc(C[S@](=O)c2nc3cc(N4CCCCC4)c(NC(=O)C4CC4)cc3[nH]2)c1OC 72173646 JDOHWNIDWQANSY-UUWRZZSWSA-N 483.594 3.622 0 1 JHAF COc1ccc(OC)c(-c2csc(N[C@H](CCSC)C(=O)NC[C@@H]3CCCO3)n2)c1 82195095 PZAJIUIZWBTVOG-DOTOQJQBSA-N 451.614 3.656 0 1 JHAF CCN(CC)CCC(=O)NC1=CC2=Nc3cc(NC(=O)CCN(CC)CC)ccc3C(=O)[C@H]2C=C1 84466358 VUJMSCJBNDIUHP-NRFANRHFSA-N 479.625 3.544 0 1 JHAF CC[C@H](COC(=O)CCCO[N+](=O)[O-])Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 95604445 FZZMDHKSGWXEGZ-GOSISDBHSA-N 485.545 3.742 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)OCc2ccccc2-c2ccccc2C1=O 95872848 GOHLAUSVLSRLLT-WYEJZRMESA-N 450.579 3.580 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(-c5ccncc5)cc4)[C@@H]3C2)c1 95875669 ZQUCATWKHBKHQP-GMQQYTKMSA-N 477.630 3.670 0 1 JHAF CCN1CCC[C@@H]1CN1C[C@H](C(C)C)N(c2ccn3ncc(-c4ccc(-c5nc[nH]n5)cc4)c3n2)C1=O 141223855 FEAXEBOMDQBIGN-FYYLOGMGSA-N 499.623 3.932 0 1 JHAF O=C(O)CN1CCN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC1 145476158 HNLPAHICKLXPFG-FQEVSTJZSA-N 479.558 3.844 0 1 JHAF O=C1NCC/C=C/CCC[C@H](C(=O)NCc2ccccc2)C(=O)Cc2c(Cl)c(O)cc(O)c21 206940125 POTAVWZRFSZHOW-DUXHTMCSSA-N 470.953 3.655 0 1 JHAF CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H](C(=O)O)C(C)C 210440497 QCKHQIYRKNPRBR-IBGZPJMESA-N 491.585 3.965 0 1 JHAF CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]213 238787710 VFEKKHXLJKMKBO-WRXIJFNJSA-N 491.628 3.946 0 1 JHAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3nc(Cl)c[nH]c-3n2)CC1 586926279 PDTIHRJHATZLMJ-UHFFFAOYSA-N 477.974 3.798 0 1 JHAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)cc(C(=O)OC)cc3[nH]2)cc1 586939192 YVIXYOLJVBTYHQ-LLVKDONJSA-N 466.357 3.856 0 1 JHAF O=C(Nc1nc(Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cs1)c1cccc(O)c1 587019810 QEPSOTQHPILFGL-UHFFFAOYSA-N 482.465 3.862 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@]4(N)C[C@@H]4c4ccccc4F)[nH]c3c2)cc1 587155487 ZIHMKNPAPHLVEH-WZONZLPQSA-N 452.511 3.853 0 1 JHAF COc1cc2c(cc1OC)C(=O)N(C[C@@]1(C)CC(=O)c3cc(C)cc(N)c3O1)/C(=C/Cl)N2 587374629 ILSAEQLQZCNYEG-LICXLWGISA-N 457.914 3.924 0 1 JHAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587506788 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CCCC[C@H](O)[C@H](C/C=C/CCCCCCCC(=O)OC)OCCOCCOCCOCCO 238771551 JFYCBRUPNWHIDK-MAZZWTOSSA-N 490.678 3.815 0 1 JHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Br)c(F)cc2[nH]1 587120909 JACYGUODJKDGJA-UHFFFAOYSA-N 458.213 3.888 0 1 JHAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 587147203 FYXLPLBSMCELNP-UHFFFAOYSA-N 469.494 3.993 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@@]1(CO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593591 KMDLFTPZXYIUBX-OWAUWMPXSA-N 453.491 3.893 0 1 JHAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCN1CCN(C)CC1 587764599 GHGRSAVAYQWUKF-UPCLLVRISA-N 492.433 3.847 0 1 JHAF CCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21 653693936 UMJZBEGSHTYJTG-UHFFFAOYSA-N 491.567 3.941 0 1 JHAF COC(=O)[C@H](C)N[P@](=O)(OCCN(C)c1cc(=O)oc2ccc(C)cc12)Oc1ccccc1 653695775 DIQHUYNREKEBHO-GTOJURISSA-N 474.450 3.892 0 1 JHAF COc1ccc([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1Cn1cccn1 962658534 CZUWKRHJHURWRG-SXOMAYOGSA-N 456.546 3.850 0 1 JHAF 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CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc1 61921152 TUISTAGURKJWNA-HTAPYJJXSA-N 483.615 3.760 0 3 JHAF COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CCC(=O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1 1492384 ARZWKYJFXLHKCZ-YAOOYPAMSA-N 468.546 3.660 0 1 JHAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1c[nH]c2ccccc12 9559705 UPDOJZAXYUAFPE-DQEYMECFSA-N 482.540 3.656 0 1 JHAF CC1(C)O[C@@H]2O[C@H](COC(=O)C(c3ccccc3)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 17187672 MOXSXHMCWBNCEC-XCHBDBKASA-N 454.519 3.758 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)Cc4cccs4)C[C@H]2C(=O)N3)cc1 25189729 DHHVZRWTXDVYPO-JPYJTQIMSA-N 475.570 3.708 0 1 JHAF biogenic CS(=O)(=O)Nc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)cc1 28569565 LNDPAVKKTZVBOH-UHFFFAOYSA-N 480.506 3.588 0 1 JHAF CC1=C(C(=O)OCCO[N+](=O)[O-])[C@H](c2ccccc2C(F)(F)F)C(C(=O)OC(C)C)=C(C)N1 31861371 JSLJMTKGMNOXIC-SFHVURJKSA-N 472.416 3.643 0 1 JHAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CO1 38269807 VUCUGZSKBWVGSF-VMGNSXQWSA-N 466.622 3.980 0 1 JHAF C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O 66076319 CIAKLNVDWWZDDY-ADXZGYQBSA-N 483.568 3.613 0 1 JHAF CN1CN(c2ccccc2)C2(CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)C1=O 72112069 PMNZCFDKKKLFHH-UHFFFAOYSA-N 462.594 3.501 0 1 JHAF COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(NC[C@H]3CCCO3)c2cc1OC 82119605 PREQEYNTRFETQQ-LJQANCHMSA-N 467.545 3.704 0 1 JHAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCCCCc3ccccc3)c2cc1OC 82129120 NZRVJEVDSLPDLY-IBGZPJMESA-N 463.582 3.784 0 1 JHAF O=C(NCCO)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccc(C2CCCCC2)cc1 82192552 DPUOFHCOFZWRCY-DQEYMECFSA-N 450.579 3.643 0 1 JHAF COCC(=O)NC1CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1 84633054 AYPYBHONFLZDMF-BJMVGYQFSA-N 493.995 3.975 0 1 JHAF O=S(=O)(N[C@@H]1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(F)c(F)c1 95577290 NRMOTQGINKBFRC-CYBMUJFWSA-N 451.322 3.703 0 1 JHAF CCOC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95678608 SVRUDDLQEWNAQN-YDIMBITNSA-N 454.567 3.800 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)Cc1cccnc1 95725902 VRUDZELBOSSMDP-WEEIDUKRSA-N 486.616 3.999 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@H]21 95892493 JIMHLEHBIHRDBP-QQKQFIJSSA-N 491.588 3.768 0 1 JHAF C[C@@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)c1ccccc1 95900349 JUGVVXKOEIJUBH-OGFPWRCLSA-N 464.562 3.687 0 1 JHAF Cc1cccc(-c2sc(C)nc2C(=O)N2CC[C@H]2CNC(=O)c2cccc3c2OCCN3C)c1 96282664 CMCZEHNAHKHERX-IBGZPJMESA-N 476.602 3.900 0 1 JHAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)ccc1OCCO 104075639 USSFNZDBOANICH-HXOBKFHXSA-N 457.523 3.597 0 1 JHAF C[C@H](Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116739131 ODGKMAMTCROCJI-ZDUSSCGKSA-N 475.467 3.922 0 1 JHAF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO 169630296 OKVQRJRGNXWGCR-HCGKBNNYSA-N 494.562 3.801 0 1 JHAF COCc1cc(N)nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 169704765 RRUXESUQTBWIPZ-UHFFFAOYSA-N 471.443 3.871 0 1 JHAF Fc1ccc(/C=C2\CN(CCN3CCOCC3)C[C@H]3C2=NC(=S)N[C@@H]3c2ccc(F)cc2)cc1 169730293 LKIBMUXHXSBMPO-CJZJQBDYSA-N 482.600 3.683 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(=O)c4ccc(F)cc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 195065529 WJPMPBXHYJGSEC-YXUYFDPTSA-N 461.533 3.962 0 1 JHAF CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)O)cs2)ncc1Cl 299825815 KBIXCSYTMZPPML-UHFFFAOYSA-N 453.933 3.954 0 1 JHAF O=C1N[C@]2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 473101609 KCCOADNQWWNYBT-VWLOTQADSA-N 452.986 3.636 0 1 JHAF COC(=O)[C@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587586801 JTAHGJAFLMTGKH-WDNCENIBSA-N 469.490 3.665 0 1 JHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCN1CCOCC1 587597415 VCHBMXOUYSLSGV-IGKIAQTJSA-N 477.513 3.815 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC3(CN(S(=O)(=O)c4ccccc4)C3)C2)N1 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CC1=C[C@H]([C@@H]2O[C@@H]3Cc4c(ccc5c4C=C[C@@H]4C(C)(C)O[C@@H]6CC(=O)O[C@@]64C5)[C@H]3[C@H]2C)OC1=O 2356614815 JGSLSHOXBXVVTQ-BIMCMGEESA-N 462.542 3.650 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 772262 RGEBDOXOQXMILF-WPYKKVEZSA-N 455.942 3.568 0 1 JHAF CC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 1656445 KCEWFCSNNHGHDJ-AQNXPRMDSA-N 454.571 3.566 0 1 JHAF CC(C)(O)[C@@H](O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1 3960246 FKOMCYQVYFWGPV-IERDGZPVSA-N 496.029 3.640 0 1 JHAF Cc1nnc(N2CCN(C(=O)NCCC(C)C)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12 8604166 VCAMVXBSKDFRFE-UHFFFAOYSA-N 455.994 3.963 0 1 JHAF COc1ccc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc(OC)c(OC)c2)cc1OC 14437648 NHXZFSUHPPWVEE-VXKWHMMOSA-N 474.550 3.865 0 1 JHAF biogenic,in-vitro O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Br)cc1 26849035 KLVMEQFTRMUXID-NRFANRHFSA-N 476.396 3.511 0 1 JHAF COC(=O)N1CCC[C@@H](CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 27996596 AABGBLWHWAZOHL-SIBVEZHUSA-N 497.039 3.936 0 1 JHAF CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 35201778 FSIOCFPPZKXORC-GBCVNBDGSA-N 493.648 3.825 0 1 JHAF Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 36488232 VFDXUOWDAVISKY-UPVQGACJSA-N 483.590 3.807 0 1 JHAF COc1ccnc(NCCCNCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1 45195694 PRQUKZKWKVAAMI-UHFFFAOYSA-N 450.564 3.874 0 1 JHAF COc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1OC 58564022 CZXBPXYQHYAPBF-UHFFFAOYSA-N 476.621 3.960 0 1 JHAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCOc1ccccc1 82193460 XHQANKGHWTZBRQ-CLJLJLNGSA-N 488.584 3.619 0 1 JHAF CCC1(CC)C[C@@H](C(=O)NCc2ccc3c(N)noc3c2)n2c1c(Cl)nc(NC1CCC1)c2=O 95586325 SAXCQSIHGVEJLK-INIZCTEOSA-N 484.988 3.904 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@@H](C)NC[C@H]1C 95680938 OUJFOKXIBIBTRF-WHSLLNHNSA-N 482.606 3.642 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O 95701738 BDJJIBQHCGKLLQ-SWYRRKHMSA-N 495.645 3.649 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95889502 YFXMPMZQZGSNRJ-XKCSPQBFSA-N 480.565 3.628 0 1 JHAF C[C@@]1(C(=O)Cc2cc(C3CC3)[nH]n2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177861 FMGFDMPHBDTAAT-VWLOTQADSA-N 471.569 3.845 0 1 JHAF O=C(C1CCCC1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 118532720 ZLRILNNAUDYWIZ-UHFFFAOYSA-N 474.026 3.930 0 1 JHAF O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)c1ccccc1 136429851 OSUVGJBUNJTORF-NRFANRHFSA-N 465.575 3.541 0 1 JHAF C[C@H]1[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@@](C(=O)O)(CC[C@]43C)[C@@H](O)C[C@@H](C)[C@@]5(C)O)[C@@]2(C)CC(=O)[C@@H]1O 140608438 HLVUTUCQFWWJTK-CXYNKNLWSA-N 488.665 3.964 0 1 JHAF COCOc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695771 PYCXSWQKCWSRJO-XZOQPEGZSA-N 477.517 3.916 0 1 JHAF NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2cc(F)cc(Cl)c2)C1=O 206896072 CZZGONADCVJPNV-JWQCQUIFSA-N 497.014 3.860 0 1 JHAF O=C(c1cc(F)ccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](CNc1cccc(C(F)(F)F)n1)C2 226050664 LGBDQNBYYJKCRV-KMFMINBZSA-N 460.435 3.925 0 1 JHAF CS(=O)(=O)c1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1 299857407 CUEWSGPOORVNOX-QFIPXVFZSA-N 493.564 3.750 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 299877799 HXKLIASSYMKXEY-CWDLOFLHSA-N 462.594 3.705 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299886886 XYCOTYKVVYAMRV-IWVMGURDSA-N 468.550 3.614 0 1 JHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(Br)ccnc3[nH]2)c1 586951051 HDQGHAXSKKLJMB-UHFFFAOYSA-N 472.162 3.591 0 1 JHAF CCOc1cc(/C=C/c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc(Br)c1OC 586978636 ZLRWQIONMMQTBD-QPJJXVBHSA-N 452.330 3.551 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2c1 587093134 WBIYWXVBKLSDMD-LLVKDONJSA-N 456.446 3.502 0 1 JHAF C[C@H](NS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1)C(=O)O 587369348 GGNXFHUEGKSMGM-STUVRUMRSA-N 499.516 3.557 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)C21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597383 USYLSZYEPATANC-JPYDSJLBSA-N 453.491 3.606 0 1 JHAF CCOc1ccc(-c2nn(C(=O)CNC(=O)c3ccco3)c(=O)c3ccccc23)cc1OCC 587672748 ZLMPDTQXINVJQI-UHFFFAOYSA-N 461.474 3.524 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)C(F)(F)F)/C2=C\N(C)C)N1 587709069 HRMGBJZHUWWTMS-ZXPJBSLMSA-N 450.274 3.515 0 1 JHAF Cc1c(C(=O)[C@H](C)[C@@]2(c3cnn(C)c3C)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587763462 JMBUOSWUIHWBER-PSVOKBTDSA-N 488.405 3.969 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587810969 YSCDTPXUHCHJBI-IPQOISQHSA-N 480.330 3.781 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 587846510 DQXKSTCKTFEWEW-YUNKPMOVSA-N 470.360 3.634 0 1 JHAF Nc1ncc(-c2cc([C@@H]3CC[C@@H](N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653773149 MNZFBHKDZZPJSG-GDBMZVCRSA-N 496.509 3.536 0 1 JHAF CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2[C@]1(C(=O)O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962927477 VPFQGFJMZUYIMQ-GWHIZTLXSA-N 479.529 3.705 0 1 JHAF CC(C)N1CCc2nc([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)sc2C1 963154183 XACMTZNDJVLPLO-HOCLYGCPSA-N 464.613 3.702 0 1 JHAF CC(C)(C)OC(=O)Nc1nc(C(=O)Nc2nc(C(=O)Nc3nc(C(=O)O)cs3)cs2)cs1 1772613578 YHNCWBRBHAJBJI-UHFFFAOYSA-N 496.552 3.606 0 1 JHAF CN[C@H](C)C(=O)Nc1cc(-c2ncnc3cccc(F)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772613985 PUKQEAYHOGMUGF-GFCCVEGCSA-N 479.903 3.678 0 1 JHAF COc1nc(OC)c2ccn(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2n1 1772648113 JZZPVUCSZQOFAX-UHFFFAOYSA-N 473.493 3.561 0 1 JHAF COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)[C@H]1CC[C@H](CN)CC1)c1ncc-2[nH]1 1857766906 OGKRKVXQVFXGBU-BXWFABGCSA-N 482.585 3.690 0 1 JHAF COc1cc([C@@H]2c3cc(OC(C)=O)c(OC)cc3[C@H](OC(C)=O)[C@H]3COC[C@@H]23)ccc1OC(C)=O 2356398550 VJERPUFNZZFMSD-VCGCKCOWSA-N 484.501 3.567 0 1 JHAF CCCNC[C@H](CC)CC[C@@H](O)C[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O 2356674026 ZPCOKAFMTVEPNK-PFATUAPWSA-N 478.674 3.944 0 1 JHAF C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1 15953082 GFNZDCXMBGSEPG-PXNSSMCTSA-N 462.550 3.584 0 3 JHAF C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 61922785 YXOZCKNWIXJXGW-JOOPJVFLSA-N 464.562 3.687 0 3 JHAF CCCCc1nn(CC(=O)OC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1555166 RCYCINKURMNXAA-UHFFFAOYSA-N 489.580 3.625 0 1 JHAF COc1ccc(CNC(=O)[C@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2130171 SIEJYPDWUNHIIJ-WXVAWEFUSA-N 474.561 3.553 0 1 JHAF biogenic CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)N2CCCC2)cc1 3037782 BODNYVUNGUQSRJ-OAQYLSRUSA-N 460.328 3.667 0 1 JHAF COC(=O)[C@@H]1C[C@]2(CC=C(C)C)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC 5536826 LCWWUVQBBNRMRX-UMXIMWEHSA-N 484.574 3.829 0 1 JHAF CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)(C)C)c1ccccc1 13674908 WOPLFMUOZAFJHP-SDHSZQHLSA-N 475.633 3.799 0 1 JHAF COc1ccc(Cl)cc1N1CCN(CCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1 13863380 IOWGBMSSVZVFKH-UHFFFAOYSA-N 496.011 3.546 0 1 JHAF Cc1ccc(CNC(=O)[C@@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 15959131 ANMUUAQHBNOKBD-AJTFRIOCSA-N 458.562 3.853 0 1 JHAF biogenic COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N23)c1OC 26771759 JOBXOUIKFVEGHY-BWKNWUBXSA-N 459.546 3.813 0 1 JHAF biogenic CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc21 45301111 TUGZOOHLPSSAPG-UHFFFAOYSA-N 463.465 3.567 0 1 JHAF CC(C)(C)OC(=O)n1ccc2cc(CNC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 45301325 BEGNUDOBMBZOAF-VWLOTQADSA-N 483.519 3.972 0 1 JHAF Cc1nc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)c(F)c4)c3n2)ccc1F 68250282 ZRIPEQNRFRWNGR-LJQANCHMSA-N 474.431 3.861 0 1 JHAF O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2cccnc12 73278070 NADXEQQLNYLWST-UHFFFAOYSA-N 459.015 3.769 0 1 JHAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085291 UFXWZNHXCRXWMC-OAQYLSRUSA-N 484.597 3.693 0 1 JHAF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H](O)[C@H]4NC(=O)[C@@H]1CCCN1 84690136 ALXOTQISUCTGNP-PPGMHWBLSA-N 460.659 3.560 0 1 JHAF CCCC(=O)N1CCC2(CC1)CN(C(=O)CC1CC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95665931 PIUFIOMJKLUYSI-JOCHJYFZSA-N 467.610 3.523 0 1 JHAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C 95688733 UMCPMTYKFZLTFT-LLJLJFOGSA-N 499.583 3.821 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95700570 ZBPWLLNBJKTXNY-HHJKRLRDSA-N 478.568 3.635 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2 95850739 KDZAXIGCEQOLPF-ZYLNGJIFSA-N 482.625 3.569 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1 95866072 CXCJKRBRBPYFEU-OYRHQHFDSA-N 481.474 3.974 0 1 JHAF CC(C)NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95872628 LMVCYSKFVOVAPA-RNHFSVANSA-N 467.610 3.761 0 1 JHAF O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1CCc1ccccc1 95879120 LVRXYJDHYLJHOH-PPTZAKONSA-N 497.639 3.780 0 1 JHAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCCCC2)O1)NCc1ccc(Cl)cc1 95885201 MCKFIEVSSLZOEI-NAVOZUGXSA-N 465.034 3.536 0 1 JHAF C[C@@H]1C[C@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@H](N)[C@H]1O 96177738 JGGZOVZACFHCCP-YTEUMYQOSA-N 452.505 3.631 0 1 JHAF c1cc(-c2nnc3sc(-c4ccncc4)nn23)nc(-c2nnc3sc(-c4ccncc4)nn23)c1 96930293 BUDGOKZJWQWDOU-UHFFFAOYSA-N 481.530 3.538 0 1 JHAF CC(C)[C@H]1CN(CC[C@H]2CCCNC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 116184875 PTYJSPBVVPEUHH-AUSIDOKSSA-N 499.623 3.838 0 1 JHAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1Br)c1ccc(NS(C)(=O)=O)c(F)c1 146477090 MPLLDWFNRBLZIB-VIFPVBQESA-N 498.296 3.793 0 1 JHAF CCOC(=O)N=[S@](C)(=O)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@H](C)O)n2)cc1 169694340 QENSBTHLGFPXQZ-JTXZASOESA-N 487.376 3.744 0 1 JHAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695624 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O=C(NCC1(c2ccccn2)CCN(S(=O)(=O)C2CC2)CC1)c1ccc(Cl)cc1Cl 35862775 NTHIUNUSDAUDKD-UHFFFAOYSA-N 468.406 3.644 0 1 JHAF CCOC(=O)/C=C1\[C@@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)[C@H]1CC[C@@H]2C1 40487352 DFYSALMFXVTFDB-WZNGCGPWSA-N 469.545 3.985 0 1 JHAF C[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1 45168290 AMOOVGVLIMWHKV-CQSZACIVSA-N 450.366 3.696 0 1 JHAF COC(=O)c1ccc(COc2cc(NCc3ccc4nc(N)nc(N)c4c3)ccc2OC)cc1 49803895 BYCSTMIHRAHFHA-UHFFFAOYSA-N 459.506 3.781 0 1 JHAF COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1 73196704 WITCFZVNIUSGEN-UHFFFAOYSA-N 458.566 3.710 0 1 JHAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 73224375 FSCJXQKDXZLROY-BULFRSBZSA-N 455.576 3.711 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCCCN(C)C)co1 82074629 FDWUYCUQZXYGSA-XMMPIXPASA-N 479.577 3.850 0 1 JHAF COCC(=O)NCC(C)(C)CNc1nc(NCCCc2ccccc2)c2cc(OC)c(OC)cc2n1 82119903 OJGONOXWKLPMGB-UHFFFAOYSA-N 495.624 3.892 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1cccc(OC)c1)O2 95700749 KMFVFBOKNSWDNF-DXJQZBRYSA-N 482.581 3.507 0 1 JHAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1 95888117 SIQGFWDHRBUIBZ-UNWVZKJWSA-N 480.565 3.546 0 1 JHAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1 95888236 XYCXFGCSUUFQGN-VCOUNFBDSA-N 467.522 3.583 0 1 JHAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO 95904052 QFSNHFHDQKKUQI-ZWCUEREDSA-N 463.529 3.724 0 1 JHAF CC(C)(Oc1ccccc1C(F)(F)F)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 101102487 HFZMOPIOWUPSSE-QBHSBMGKSA-N 459.530 3.971 0 1 JHAF COc1ccc(C2=NN(C(=O)NS(=O)(=O)c3ccc(C)cc3)C[C@H]2c2ccccc2)c(OC)c1 103211405 PVCUFAGAZFXUAI-QFIPXVFZSA-N 479.558 3.914 0 1 JHAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cccnc1 166373828 JTESGLUEGOKQOX-UHFFFAOYSA-N 480.460 3.633 0 1 JHAF O=C(Nc1ccnn1-c1cccc(Cl)c1)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169725002 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CC(=O)N[C@H](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(Br)cc1 586985583 PCYYVRQRSIAJOW-QGZVFWFLSA-N 481.354 3.805 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cn1c(=O)c(=O)n(C)c3ccccc31)(c1ccc3c(c1)CCC3)O2 587399618 LALWRWCXVZXQBJ-LJAQVGFWSA-N 481.552 3.640 0 1 JHAF C[C@H](NC(=O)CCC(=O)O)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587739424 BEAOBQWEZNJHIW-QLEMLULZSA-N 463.347 3.736 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587806326 HWLZLAPYVILKBU-QKVFXAPYSA-N 450.304 3.507 0 1 JHAF Cn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1cccnn1 653730557 RPAZQDWESIXCRX-UZLBHIALSA-N 489.571 3.984 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cc[n+]([O-])cc2)C3=O)cc1 653847481 DVUIEDLIWUSBFJ-UHFFFAOYSA-N 499.976 3.868 0 1 JHAF Cc1oc(=O)c(NC(=O)c2cccc(Cl)c2)cc1[C@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962922731 GVXJZQSFXUALEY-SANMLTNESA-N 479.964 3.965 0 1 JHAF CCOC(=O)CCC[C@]1(c2ccc3c(c2)OCCO3)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963226531 DYJBRVOJRNHKHL-WXVAWEFUSA-N 476.529 3.582 0 1 JHAF Cc1oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c(=O)c1[C@@H](O)c1c(Cl)cccc1Cl 1772610850 ANQHRUZPZPVROO-AMTBQWDPSA-N 480.344 3.681 0 1 JHAF CN[C@@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cnc(C)cn2)n1 1772617514 AQTKUKHPOGGZTB-INIZCTEOSA-N 455.522 3.502 0 1 JHAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)Nc2ccc(C)c(Cl)c2)cc1 206024360 QJZJBPGTDOVSSK-SIKLNZKXSA-N 471.941 3.638 0 3 JHAF COc1cccc([C@@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1OC 1876264 LDABGLPEFXDCBO-LEWJYISDSA-N 460.442 3.903 0 1 JHAF Cc1c(C(=O)NCCCN2CCCC2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12 2459835 RLBTVQAJFYGVMR-QZTJIDSGSA-N 461.628 3.624 0 1 JHAF Cc1cc(COc2ccc(S(=O)(=O)C[C@@H](C=C3CCOCC3)N(O)C=O)cc2)c2ccccc2n1 3818179 QSRYPQMSBYPAQC-JOCHJYFZSA-N 496.585 3.849 0 1 JHAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049074 AYMSESUYXAXIDD-XNMGPUDCSA-N 455.558 3.894 0 1 JHAF COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)nc(OC)n1 13442591 GRRKLBLJPILSFT-HNNXBMFYSA-N 492.319 3.556 0 1 JHAF Nc1nc(NC[C@H]2CCCN2Cc2ccc(C(F)(F)F)cc2F)nc2nc(-c3ccco3)nn12 13612501 ZDEJVXIGZFRQNW-CQSZACIVSA-N 476.438 3.596 0 1 JHAF CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CCN(CC)CC3)c(CC)c2n1 14955579 JBKAWRUOQITIIW-UHFFFAOYSA-N 452.559 3.805 0 1 JHAF COc1ccc(CCN(C)CCCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC 29319469 JZMDVYDXXKFKSO-UHFFFAOYSA-N 470.610 3.603 0 1 JHAF Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]2O)c(=O)[nH]c1=O 29392481 XYMZBTFKUMWINB-OHSXHVKISA-N 484.552 3.502 0 1 JHAF COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)N4CCN(c5ccccc5)CC4)[C@H]3C2=O)cc1OC 36382950 BFVGRTBJDTUXGU-GYZWWNDVSA-N 489.616 3.593 0 1 JHAF O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F)c1cccc(OCC2CC2)c1 45168373 HWZDXNYZALWPGF-FCHUYYIVSA-N 450.501 3.719 0 1 JHAF O=C(NCCCN1CCCC1)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081370 UDZFZLNNRBODRQ-SFHVURJKSA-N 461.031 3.918 0 1 JHAF CC(=O)c1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccc(F)cc2)cc1 82190956 XIMBAAWQBJXOMN-UHFFFAOYSA-N 473.508 3.775 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O 95833483 BQPWSNDAGMLJHB-YDIMBITNSA-N 471.642 3.767 0 1 JHAF CNC[C@@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95847467 FXDXYRRSNQUVQL-YVHKJVDXSA-N 494.617 3.502 0 1 JHAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95907269 ILKSBHKNMUZCNR-TWJOJJKGSA-N 474.557 3.824 0 1 JHAF NC1=N[C@@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)(F)F)CCOC1 113657593 KMCJEHUJVCXPEJ-KRWDZBQOSA-N 475.240 3.771 0 1 JHAF C[C@@]1(c2cc(NC(=O)c3ncc(Br)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1 113657644 MONBOQDZSLNZSN-DLBZAZTESA-N 490.255 3.554 0 1 JHAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN(C)CC(=O)N1C 114820804 KTADNURCUXHCJM-LBPRGKRZSA-N 494.354 3.979 0 1 JHAF CN(C)CCNC(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146760429 DDVLGKVHFWVUKH-UHFFFAOYSA-N 466.488 3.896 0 1 JHAF CCOC(=O)COc1c(Cl)cc([C@@H]2NC(=S)N=C(c3ccccc3)[C@H]2C(C)=O)cc1OC 169689900 GTLGKPCIJYQREE-CTNGQTDRSA-N 474.966 3.914 0 1 JHAF CC1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1 169700296 SBYCLXAFRANJLZ-UHFFFAOYSA-N 476.360 3.808 0 1 JHAF CN(CCC1CCN(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)CC1)C(=O)c1c[nH]c(=O)o1 217882805 OFSRYARVYACYMI-NSCUHMNNSA-N 452.338 3.689 0 1 JHAF CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4nc(C5CC5)no4)c3)cc2Cl)CS1(=O)=O 219693071 GLKUVEVVTQAQSO-FQEVSTJZSA-N 477.999 3.801 0 1 JHAF COc1ccc2c3c1O[C@@H]1C(=O)[C@H](C(=O)c4ccc(F)cc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253639073 WJPMPBXHYJGSEC-WAPXBTIDSA-N 461.533 3.962 0 1 JHAF COc1ccc(-c2nc3cncnc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948889 USIFJAXFZPBHAY-UHFFFAOYSA-N 460.313 3.592 0 1 JHAF O=C(NC1(c2nc3c(O)ncnc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587238629 FMWIDXRKTKTGKX-UHFFFAOYSA-N 457.490 3.603 0 1 JHAF CCN1c2ccccc2[C@]2(CS1(=O)=O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587374420 JZLNIMBFLLGCAM-UPVQGACJSA-N 453.491 3.955 0 1 JHAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(=O)N1CCCCC1 587445875 YQKAROQNWCQPTC-BCHFMIIMSA-N 451.519 3.974 0 1 JHAF COc1cc2c3c(c1)O[C@]1(c4ccc5c(c4C(=O)c4cccc(OC)c41)C(=O)C[C@](C)(O)C5)[C@@H](C2)C3=O 587452933 VZHSWLOCNRGQLS-LWAIWTNZSA-N 496.515 3.819 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(O)c(I)c2)N1 587740114 WLTFJZLXSQRYEU-WJWGPLDTSA-N 463.088 3.917 0 1 JHAF COC(=O)[C@]1(CC(=O)c2cc(OC)ccc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587808813 QTFYRHGBRCDOQH-VERVWZFWSA-N 480.330 3.781 0 1 JHAF COC(=O)C[C@@]1(c2cccc(OC)c2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587809451 TUQHCTAQTOINEZ-GTJPDFRWSA-N 452.320 3.946 0 1 JHAF COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(N)=O)C2CCCCC2)nn1-c1ccc(F)cc1 653866607 KESKRYIVBSAWSK-DEOSSOPVSA-N 480.540 3.860 0 1 JHAF CSc1nc(Cl)c([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(N(C)C)n1 963131733 AZLOPHQRCWLHLK-JQWIXIFHSA-N 486.019 3.710 0 1 JHAF CN[C@H](C)C(=O)Nc1cc(-c2ncnc3oc(C)c(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772655544 LKSRMPSRUMPNMH-GFCCVEGCSA-N 479.928 3.749 0 1 JHAF N=C1N[C@](CF)(c2cc(NC(=O)c3cnc(Cl)cn3)cc(F)c2F)[C@H]2[C@@H](S1)C2(F)F 1857550700 FXZLMEMNHDMNJS-XJKCOSOUSA-N 463.819 3.730 0 1 JHAF CNCC1CCN(Cc2ncc(-c3ccc(Cl)c(NC(=O)c4coc(=N)[nH]4)c3)s2)CC1 1857616666 FATVSEIPDOFFLV-UHFFFAOYSA-N 460.991 3.548 0 1 JHAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(OCCN4CCOCC4)cc3)ncc2Cl)c1 1857653581 DXOYGGHHHLZHJA-UHFFFAOYSA-N 494.983 3.875 0 1 JHAF COc1cc(C=C(C)C2=N[C@H]3C[C@@]4(C(=O)N(OC)c5ccccc54)[C@H]4C[C@H]2[C@H]3CO4)ccc1O 2356526724 IVPPDWPCTJHDMG-MEJNKDGISA-N 460.530 3.898 0 1 JHAF COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O 36388477 RMMZKBITRNLNBG-WMZHIEFXSA-N 465.525 3.502 0 3 JHAF O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cc2ccccc2o1 1817903 LVAYFGCBGZQRPH-XZOQPEGZSA-N 480.948 3.760 0 1 JHAF O=C1c2cc(Cl)ccc2[C@@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(Br)cc1F 13737582 RWBKFSYZRVEEHD-LJQANCHMSA-N 465.662 3.549 0 1 JHAF COc1cccc(C(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@@H]2CCCO2)c1 20295812 KKXWVTPEXDUJQE-NRFANRHFSA-N 463.534 3.860 0 1 JHAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)CCO1 27656584 URGSZWOCNPFPSE-MRXNPFEDSA-N 471.907 3.971 0 1 JHAF CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N/C=C\c1c[nH]c2ccccc12 29409700 UTJKZLHQWWNPPP-JTVZBIPBSA-N 474.605 3.875 0 1 JHAF CC(C)CNC(=S)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 36368714 GKIZYNSMISJODH-ZYQDXHPFSA-N 489.645 3.877 0 1 JHAF biogenic Nc1nccc(-c2ccc3nc([C@H]4COc5ccc(C(=O)NCCc6ccccn6)cc5C4)[nH]c3c2)n1 49054524 HVTYYFQQSBFMFZ-HXUWFJFHSA-N 491.555 3.688 0 1 JHAF COC[C@H]1CCCN1CCn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21 64573688 RKFUUDHVACYQEP-XMMPIXPASA-N 458.562 3.877 0 1 JHAF CC(C)(Cc1ccc(NC[C@H](O)c2ccccc2)cc1)NC[C@@H](O)c1ccc(O)c(CO)c1 73240141 WSHMMRCFZPIAPW-IZZNHLLZSA-N 450.579 3.674 0 1 JHAF CC[C@@H](COC)Nc1nc(NCCCCNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 82118484 CVPOEFMTPGCAOQ-KRWDZBQOSA-N 471.558 3.699 0 1 JHAF O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(-c2ccccc2)cc1 84616353 NIYFFTCAYUPOPD-VWLOTQADSA-N 454.530 3.960 0 1 JHAF COc1ccc2c(Cc3cc(=O)n4c(c3-c3ccccc3)SC[C@H]4C(=O)O)cc(=O)oc2c1 84652050 AFXIDFZOLOTHTP-IBGZPJMESA-N 461.495 3.953 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C 95680323 UKMZBIJQCFFMBS-BVFVYWQFSA-N 494.636 3.826 0 1 JHAF O=S(=O)(NC1CCN(Cc2ccc(OCCO)cc2)CC1)c1ccc(-c2ccccc2)cc1 95784003 ZJCHFFUBMKANFZ-UHFFFAOYSA-N 466.603 3.668 0 1 JHAF CCCNC(=O)N1CCC2(CC1)CN(Cc1ccccn1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95867801 GCFGKWSXVSFDQR-XMMPIXPASA-N 491.636 3.584 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3F)O[C@@H]1CO2 95889478 BHXAASHNBJCZET-FRGLQRNOSA-N 498.555 3.765 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2 95891541 IBEVGECSBYGHQL-ZFJSRUIDSA-N 497.567 3.507 0 1 JHAF O=C(c1cc(-c2nnc3ccc(Br)cn23)c(O)cc1O)N1CCc2ccccc2C1 98209367 PQZGUYBCXAZFGQ-UHFFFAOYSA-N 465.307 3.769 0 1 JHAF in-vitro Cn1c(N2CCO[C@@H](c3ccc(OC4CCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113079666 DWXFDYGXCDYCBV-HSZRJFAPSA-N 450.514 3.881 0 1 JHAF CCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1 138103068 HQJNOHCOHHDYFM-UHFFFAOYSA-N 455.565 3.556 0 1 JHAF O=C(Cn1ccc2cccnc21)N1CCCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143765466 YVPPKRJCXVZZLB-UHFFFAOYSA-N 457.563 3.775 0 1 JHAF COc1cccc(OC[C@@H](O)CO)c1[C@@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 166833505 GPIFOPRXLUCGFP-WMZOPIPTSA-N 469.456 3.580 0 1 JHAF Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCCCN5CC[C@@H](F)C5)cc4c3)n2)c1 205652463 LEBSQVMXYIHBKM-MRXNPFEDSA-N 496.978 3.919 0 1 JHAF C=C(C)[C@@H](CC)CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN)C1=O 206912507 QJCVJUHQSMDVKK-NTUVXCKYSA-N 471.045 3.733 0 1 JHAF O=C(COc1cccc2c1CCCN2Cc1ccccc1)NC[C@@H](O)CN1CCc2ccccc2C1 218906853 LWKDRHYYUJBEFA-AREMUKBSSA-N 485.628 3.554 0 1 JHAF O=C(Nc1ccc(OC(F)(F)C(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1 224372820 KNAHGXPAIZHDPG-MRXNPFEDSA-N 495.408 3.896 0 1 JHAF COC(=O)[C@]1(C)CCC=C2[C@H]1CC[C@@H](C)[C@]2(C)CC[C@](C)(O)[C@@H](COC(C)=O)OC(C)=O 238731341 HDTUORYAGNGXMB-LHGKUCRVSA-N 452.588 3.964 0 1 JHAF C[C@H]1CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@H]2[C@H]3C[C@H]4C[C@@]12C[C@@]4(C)O3 299807731 SGVMATNPYFJZIR-BJXLEYQOSA-N 457.523 3.704 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@@H]3C(=O)NC[C@@H](C)O)ccc2c1 299879889 LKGASCQFZVGHSK-VFJQGCCJSA-N 490.600 3.635 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 299886729 XRWQDNLHKRAKRR-CZTZKLFOSA-N 468.554 3.563 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cc(C)nc(C(F)(F)F)n2)C3)c1 473171334 SUZJMVQIOUMACU-RYRKJORJSA-N 472.471 3.765 0 1 JHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(F)cc(Br)c2[nH]1 587121231 YOQCQFRBRSSRGZ-UHFFFAOYSA-N 458.213 3.888 0 1 JHAF CC[C@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)n1cc(I)c(C)n1 587184635 KBKQFMCKCRAKOE-GOSISDBHSA-N 465.339 3.504 0 1 JHAF O=C(O)Cn1cc(I)c(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)n1 587185344 LCEIXALHFYMMIF-UHFFFAOYSA-N 486.575 3.668 0 1 JHAF CN(CC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587360262 MCLBWAMVPXKOFG-ILBGXUMGSA-N 499.516 3.511 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2N 587490286 FTSMCUOKYSNIIH-RUZDIDTESA-N 479.510 3.627 0 1 JHAF C[C@]1(c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610357 XMCHJODNPABXFR-KXVHNFKESA-N 495.553 3.727 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc12 587615887 ZQIAUSGIBYIKPP-FBJLLXQBSA-N 491.525 3.508 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)CN(C(=O)OCc3ccccc3)C2)N1 587760840 MCSYJLCBCKXCSG-JLCFBVMHSA-N 461.331 3.929 0 1 JHAF COC(=O)[C@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587768499 KNVSGYNNYRZZKK-NSZCRDCNSA-N 471.367 3.890 0 1 JHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Nc1ccc(S(N)(=O)=O)cc1 587867179 XKLSQADNBNOFNX-UHFFFAOYSA-N 454.430 3.695 0 1 JHAF Cc1nc(C(=O)N2CCOC[C@@H](Cc3cccc4ncccc34)C2)cc(C2(C)CCN(C)CC2)n1 618016846 FJCSIBOVPDDPKE-NRFANRHFSA-N 473.621 3.648 0 1 JHAF Nc1ncc(-c2cc(C3C[C@@H]4C[C@H](C3)CN(C3COC3)C4)nc(C3CC3)n2)cc1OC(F)F 653665755 FSXCTOOYHGALQD-MZBDJJRSSA-N 457.525 3.814 0 1 JHAF CN1CCN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)CC1 653866584 ASZWYQVBOPYKRO-UHFFFAOYSA-N 493.800 3.933 0 1 JHAF COC(=O)c1cccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1Br 962634001 HMOOVBBDAFDINR-XXBNENTESA-N 469.335 3.972 0 1 JHAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccc1OCC(=O)Nc1cccc(C)c1 962901771 SUQCOHOENMDVHF-CPJSRVTESA-N 464.493 3.849 0 1 JHAF CN1CCc2cn(C)nc2[C@@]1(CSc1nnc(-c2ccncc2)n1C)c1ccc(Cl)cc1 963956853 ZYZPNCLHTLCACD-HSZRJFAPSA-N 466.014 3.788 0 1 JHAF O=C1NC[C@H](C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)N1 1772581429 DAASRDRPZUSSOQ-JYLQPTBZSA-N 451.486 3.584 0 1 JHAF COC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1 1772633927 CTUOVDKHQQRVDA-UHFFFAOYSA-N 458.387 3.809 0 1 JHAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)C[C@@H](CN)CC4)[C@@H](C)C1 1857580812 AHULSCWQCPRULT-HOTGVXAUSA-N 458.990 3.645 0 1 JHAF Cc1cc(C(F)(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1 1857604029 MRBYHFVOMXNULW-UHFFFAOYSA-N 463.529 3.588 0 1 JHAF CCCCN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]2[C@@H](N2CCCC2)C1 1857644681 DPWVWCNYLHIEJF-QNWVGRARSA-N 454.442 3.712 0 1 JHAF C[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356289551 XDOCXHXKIFNFKX-ARNLJNQMSA-N 486.540 3.650 0 1 JHAF COc1cc([C@@H]2Oc3cc(C=Cc4cc(O)cc(O)c4)ccc3O[C@H]2CO)cc(OC)c1O 2356410396 KDMFHGGHQLUIRH-ZCYQVOJMSA-N 452.459 3.864 0 1 JHAF COc1cccc(OC)c1CCC(=O)O[C@H]1[C@H]2CCCN3CCC[C@H]4[C@H](C[C@H](C)C[C@]423)[C@H]1O 2356619673 PCJKAEVVAJPRDT-VDVAPIPPSA-N 457.611 3.830 0 1 JHAF CC(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NC=C[C@@]1(CC=C(C)C)C(=O)Nc2ccccc21)C(C)C)C(C)C 2356762758 RVCGZLLNFZYJTG-IBGGVINMSA-N 496.652 3.506 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3)n2)[C@H](NCc2ccc(OC(F)(F)F)cc2)C[C@H]1O 2356770230 BNVIGCGMQVARLZ-MYDTUXCISA-N 473.495 3.732 0 1 JHAF COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(=O)[nH]c2cc1OC 1377568 HSSYSVBLEKMAAS-UHFFFAOYSA-N 462.458 3.710 0 3 JHAF CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)N1CCC(c2ccccc2)CC1 203466662 KHBYXSDTTMXLPJ-FIPFOOKPSA-N 482.621 3.895 0 3 JHAF CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1N1CCCCC1 13611151 VMZZSKOYOWNANO-UHFFFAOYSA-N 459.568 3.658 0 1 JHAF C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(F)cc(C(F)(F)F)c1 13781980 NARUIMYMUWQLQE-CAYVGHNUSA-N 466.435 3.933 0 1 JHAF CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CCN(Cc3ccccc3)CC2)cc1 22924440 FYNPNAQICGVBPO-UHFFFAOYSA-N 467.617 3.947 0 1 JHAF C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824867 YMPVSJOLUDGEGQ-NPMXOYFQSA-N 463.484 3.718 0 1 JHAF CCCCc1nc2ccc([C@H](O)CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40466248 SEJMGRVHQSOQHZ-RUZDIDTESA-N 496.571 3.660 0 1 JHAF CCOC(=O)c1cc2cc(OCCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2[nH]1 45318422 MHVYZKYAQKAVQU-UHFFFAOYSA-N 465.550 3.660 0 1 JHAF O=C(O)CC[C@H](NC(=O)c1cccc(CNc2ccc(/C=C3\SC(=S)N=C3O)cc2)c1)C(=O)O 58661048 ISIOCNFLEMFKTN-PBXDPIQXSA-N 499.570 3.676 0 1 JHAF in-vitro CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccccc1F)C3 82196100 ZSBBOLALCYIACX-UHFFFAOYSA-N 450.436 3.823 0 1 JHAF O=C(NCCOc1ccccc1)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197611 JTEMNSUJKCAEAO-RPWUZVMVSA-N 462.546 3.707 0 1 JHAF CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]2(C)CC[C@H](C)[C@]3(CCC(=O)[C@@H]32)[C@H](C)[C@@H]1O 83920751 VUSKAKFAMMEXDX-BEXIBCMOSA-N 478.659 3.610 0 1 JHAF in-vitro CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC1CC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95687278 CNCCJDXAFSUEFN-IEGUWTFLSA-N 473.614 3.558 0 1 JHAF CNC[C@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95836355 KOOMWTSRVMNQAA-GNBJCERTSA-N 490.604 3.852 0 1 JHAF C/C=C\COc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 96270972 LFWFOPCPSVAVSZ-ZFDPJTLLSA-N 489.491 3.986 0 1 JHAF Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cn([C@@H]2C(=O)N(c3ccccc3)[C@@H]2/C=C/c2ccccc2)nn1 96902705 FTQTYEBLXQKGCA-KZUVIYQESA-N 489.535 3.986 0 1 JHAF COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@H]2OCc2ccccc2)C(C)C)ccc1OC 143208944 HEBOCTIWHACMIH-ZEQKJWHPSA-N 470.610 3.766 0 1 JHAF NC[C@H](O)c1ccc(O)c2c1OC[C@@H](Oc1cccc(O)c1)[C@H]2c1ccc(O)c(Br)c1 144167036 FLXXHDISQKOVSO-PWRODBHTSA-N 488.334 3.530 0 1 JHAF Cc1cn([C@@H](CO)c2ccc(Cl)c(F)c2)c(=O)cc1-c1ccnc(NC2CCOCC2)n1 144878457 PRWOTQUYNWSNFC-NRFANRHFSA-N 458.921 3.579 0 1 JHAF COc1cccc(-n2nc(NC(=O)[C@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1 169707102 WEVKNFSZUXCMSQ-CQSZACIVSA-N 460.412 3.521 0 1 JHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1 169707145 ZMNZIWSAQWRHHU-CQSZACIVSA-N 462.403 3.694 0 1 JHAF COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cn1 205313554 ZXVWGKDNEWUDIF-UHFFFAOYSA-N 467.529 3.672 0 1 JHAF CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O 219959686 PAZPNFPLCRHKSL-IBGZPJMESA-N 484.512 3.541 0 1 JHAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(Br)c(Br)cc2[nH]1 586930905 VIMSDKKMHGKLNP-UHFFFAOYSA-N 475.162 3.623 0 1 JHAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(S(=O)(=O)O)ccc4[nH]3)cc2)c1C 586948868 MKHDVUUCCRCOFN-UHFFFAOYSA-N 457.533 3.894 0 1 JHAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cc12 587039005 WVFPKOKBQPPKFY-MRVPVSSYSA-N 462.329 3.771 0 1 JHAF O=C(c1ccc(I)cc1)c1c(CO)oc2cc(Br)cnc12 587276832 WTQWFEGLIRVOLM-UHFFFAOYSA-N 458.049 3.918 0 1 JHAF O=C(Cn1cc(C(F)(F)F)ccc1=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655343 COFXCWFCEPKKPG-UHFFFAOYSA-N 461.346 3.863 0 1 JHAF COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C[S@](=O)CC(=O)O 587841581 RHFOFEUALAIYTC-ZEMJTJHXSA-N 484.387 3.728 0 1 JHAF Cc1nc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)cc(C2(C)CCN(C)CC2)n1 618016848 FJCSIBOVPDDPKE-OAQYLSRUSA-N 473.621 3.648 0 1 JHAF C[C@]1(/C=C(\NNC(N)=S)c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953716 KIAUXDUGDHNKSB-FBHQFGEZSA-N 476.568 3.951 0 1 JHAF CS(=O)(=O)c1ccc([C@@]2(c3ccc(F)cc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963228275 REUMDFVLGCQZEK-AOYPEHQESA-N 476.529 3.668 0 1 JHAF C[C@@H]1CC[C@@H](C(=O)N2CCCC2)CN1c1ccc2nc(C3(n4cc(Cl)cn4)CC3)[nH]c2n1 1772582201 UVOWBJDUKKAOQZ-HZPDHXFCSA-N 453.978 3.573 0 1 JHAF COc1cc(C(=O)N[C@H](c2nc(C(=O)NC3CCCC3)cs2)C(C)C)cc(OC)c1OC 1772607894 QIPZWTZUICYTIZ-IBGZPJMESA-N 461.584 3.968 0 1 JHAF COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O 1857744756 RCPJEOKKJODBRQ-UHFFFAOYSA-N 450.426 3.800 0 1 JHAF CC(C)CC[C@H](O)[C@@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356452690 ZQJLJTBAWSHGIA-XPPPDEGHSA-N 450.660 3.704 0 1 JHAF CC(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)C=Cc1ccc(O)cc1 2356488185 BZXOBCDYDOHXKR-BJKOFHAPSA-N 450.443 3.899 0 1 JHAF CC(C)=CC(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@@H](C)N(C)C)=CC[C@@H]4[C@@H]3CC[C@H]2[C@@H]1O 2356664614 CEWNSGNVQGBGPN-MYITWJBSSA-N 458.687 3.908 0 1 JHAF CCOc1ccccc1NC(=O)N1CCC[C@@H](c2nc3n(Cc4ccc(C)cc4)[nH]nc-3c(=O)n2)C1 103953149 MCDBCSZZMFXTCG-LJQANCHMSA-N 487.564 3.633 0 3 JHAF CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc[nH]4)s3)cc(C)c2C)CC1 1553005 YOJWQVWRBNADJO-UHFFFAOYSA-N 497.646 3.937 0 1 JHAF CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 4127956 IIAIONQBVJEUJH-HFADFWTHSA-N 486.012 3.677 0 1 JHAF CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 13492579 NIONBRFEZRAYNX-UHFFFAOYSA-N 496.059 3.706 0 1 JHAF C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1 14971847 SOIPFVFRBJCCLH-UWJYYQICSA-N 495.498 3.582 0 1 JHAF COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccc(C#N)cc3)c2=O)cc1 25423203 NNEKIUAPFIFXBS-QUCCMNQESA-N 483.528 3.632 0 1 JHAF biogenic CC(C)[C@H](NC(=O)c1cccc2c1Oc1c(C(=O)N[C@@H](C(=O)O)C(C)C)cccc1C2(C)C)C(=O)O 26388160 AJCCNSPYQOYLQT-BGYRXZFFSA-N 496.560 3.796 0 1 JHAF Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CCN(C)C)c3)nc(-c3ccc(C)o3)n2)n1 29041688 BIBQUPCUOFIXEG-UHFFFAOYSA-N 474.565 3.969 0 1 JHAF O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@@H](c2ccccc2)[C@@H]1CN1CCOCC1 29044286 VWGHPHKDTXAJJF-UNMCSNQZSA-N 486.037 3.823 0 1 JHAF COc1cc(Cc2nnc(S)n2-c2ccc(Cl)cc2)c(S(=O)(=O)N2CCCC2)cc1OC 29132341 FDPRUHADKVRLKN-UHFFFAOYSA-N 495.026 3.602 0 1 JHAF O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1COP(=O)(O)O 29410236 KGUXJOZJVPMIEH-UHFFFAOYSA-N 464.720 3.833 0 1 JHAF COc1ccc(N(C(=O)c2occc2C)[C@@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 40407360 ZOZNPPIZIQFCCS-OPAMFIHVSA-N 470.497 3.629 0 1 JHAF CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)c(OC)c2)n2c1Cc1ccccc1-2 43014990 HEOOWXKHFLQTEL-UHFFFAOYSA-N 465.506 3.778 0 1 JHAF COc1cc(C2CCC2)c2c(=O)oc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)nc2c1 43077262 CFOAWNKMMBOXJJ-UHFFFAOYSA-N 489.620 3.742 0 1 JHAF Nc1nccc(-c2ccc3nc([C@@H]4COc5ccc(C(=O)NCc6cccnc6)cc5C4)[nH]c3c2)n1 49054181 XQYNNQJIZZSZHD-FQEVSTJZSA-N 477.528 3.646 0 1 JHAF COC(=O)N1C[C@H]2[C@H](N3CCCC3)CCC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 71295718 AXYUYAKZZNNKDG-AHRSYUTCSA-N 454.398 3.832 0 1 JHAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95755021 XNIDTZXWZJJKTK-ATLLOTDBSA-N 476.577 3.923 0 1 JHAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccccc1 95884671 PETYMTNRVWKWCT-NEWJYFPISA-N 492.538 3.521 0 1 JHAF CCC[C@@H](SC(=O)CCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O 103225205 UMXWPQPASGIKJW-SNVBAGLBSA-N 473.139 3.846 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2-c1ccc2cn[nH]c2c1 103242887 NXERJWOAQHNSCT-MHZLTWQESA-N 464.481 3.623 0 1 JHAF 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 105510709 BCOSTXOXKZBHIP-JOEBEOFBSA-N 464.562 3.828 0 1 JHAF CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(=O)N3CCCC3)nc2)c1F 113489123 KJIRGNWHHGJHJT-UHFFFAOYSA-N 483.953 3.906 0 1 JHAF C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1 113655915 FZJRMPKLJZLTBX-ZWKOTPCHSA-N 459.831 3.632 0 1 JHAF Cn1nccc1[C@@H]1CCCC[C@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl 144028615 OJKONCJPCULNOW-SUMWQHHRSA-N 465.938 3.909 0 1 JHAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1 169290335 TVEHCRLWSLJRHO-NWVWQQAFSA-N 480.634 3.705 0 1 JHAF Cc1cc(C2CCN(c3nc(=O)c(-c4ccc5ccccc5n4)c(N[C@@H]4CCCNC4)[nH]3)CC2)n[nH]1 220625577 FESWZXHJMRZVNV-HXUWFJFHSA-N 484.608 3.565 0 1 JHAF CC(=O)OC[C@]1(C(=O)O)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)C[C@@]4(O)COC(=O)C(C)C 238755997 JRVDZOPVESPLJF-KSLMMSMDSA-N 464.599 3.957 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5ccc(O)cc5O4)ccc3O[C@H]2CO)ccc1O 254120133 RIVWCRMDCIGKGL-YNJKOYDBSA-N 450.443 3.686 0 1 JHAF CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1CCc1ccccc1 261149000 OMODHEKCMZABQT-OAQYLSRUSA-N 489.439 3.955 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1 261191823 ZMBGSOLROXLEAB-IGRGDXOOSA-N 496.696 3.531 0 1 JHAF C[C@@H]1CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@H]2[C@H]3C[C@H]4C[C@]21C[C@@]4(C)O3 299807738 SGVMATNPYFJZIR-WBWKXBTBSA-N 457.523 3.704 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(C(C)(C)C)cc4[nH]3)cccc12 586934190 CGTAUQXYCXDLCP-NRFANRHFSA-N 493.633 3.975 0 1 JHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cnc(C(F)(F)F)[nH]c-4n3)ccc2s1 587033801 BEFUKRJFYQJDAE-UHFFFAOYSA-N 479.440 3.870 0 1 JHAF COc1cc2c3c(c1)O[C@@H](c1cc(I)c(OC)cc1OC)[C@@H](C2)C3=O 587426648 DVEJXVSITIHYQD-BUXKBTBVSA-N 452.244 3.806 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1O 587478451 HHQJBRJBPGBHGZ-FTJBHMTQSA-N 478.453 3.888 0 1 JHAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582685 NCMXJZPJTBOIAQ-YADARESESA-N 471.506 3.723 0 1 JHAF COC(=O)[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587767403 IWKHEYMWRNWPAZ-RBOBLBHYSA-N 457.340 3.500 0 1 JHAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCC(=O)O 587796940 UNBQTECLYSBSTF-APBUJDDRSA-N 454.292 3.692 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(CO)cc12 587828318 SFRYSRDGDKLSGT-BUBHHJDNSA-N 484.321 3.862 0 1 JHAF O=C1c2ccncc2[C@@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2c(F)ccc(F)c21 962986500 CRCHQFQHXJBLQN-QRQCRPRQSA-N 462.786 3.727 0 1 JHAF COC(=O)C[C@@H](C)[C@@H]1c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963809512 WZJKEHHKIWKJHO-IQMFZBJNSA-N 464.518 3.693 0 1 JHAF CCC[C@@H](O)CCCCCCCCC[C@H]1CC(=O)NCCCNCCCCNCCCN1 2356396463 LQIPUPYLPJIPDM-LOSJGSFVSA-N 454.744 3.876 0 1 JHAF CC[C@H](CCCO)CC[C@H](O)C[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O 2356777520 XRCZVUMGNLZLFE-SFLYRZDNSA-N 465.631 3.717 0 1 JHAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C 36387241 DMFNTOLSPJNDPV-JYISGYRJSA-N 458.873 3.575 0 3 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)c1ccccc1CCc1ccccc1 61929956 OIOKVKFWOLDNJT-AREMUKBSSA-N 498.551 3.860 0 3 JHAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 770681 UIZQCZQQBYFMRY-WZONZLPQSA-N 484.616 3.992 0 1 JHAF COCCCN1CC(=O)N2C[C@@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2129909 UEFKXNFQVAIIFW-UQBPGWFLSA-N 496.405 3.998 0 1 JHAF biogenic COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC 4051063 YBPHZTGROXAWSE-UPVQGACJSA-N 476.529 3.999 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4204597 LGUVHSMODKJTER-CBQOVEMMSA-N 473.932 3.755 0 1 JHAF COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCCCC1)C(C)=O 13746494 IUIUBUZQXJCBDQ-XMMPIXPASA-N 476.621 3.738 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3ccc(OC/C=C(\C)C/C=C/C(C)(C)O)cc3O[C@@H]1CO2 15263950 VXBXQMZYISYYKS-XCVVJBLJSA-N 496.556 3.970 0 1 JHAF biogenic,in-vitro O=C(OCc1ccccc1)[C@H](Cc1ccc(OCc2ccccc2)cn1)NC(=O)C(F)(F)F 17258729 KFUBHBIVZQKSHE-NRFANRHFSA-N 458.436 3.994 0 1 JHAF O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl 34357403 ZDTUJTKFWCTQTA-UHFFFAOYSA-N 468.625 3.620 0 1 JHAF Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl 49014194 AWAKIULNKVOBKE-UHFFFAOYSA-N 453.973 3.540 0 1 JHAF in-vivo O=C(Nc1ccccc1)Nc1cccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1 66111685 LTWASHNAFBXXCC-HSZRJFAPSA-N 458.518 3.743 0 1 JHAF COCCCC[C@@]1(C(=O)N[C@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)CCCO1 72116916 FPKILHQBPJHCHS-ZBLYBZFDSA-N 485.577 3.849 0 1 JHAF CC(C)n1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 84596312 UKAROZPZMLBYFI-MCDGMCBESA-N 472.593 3.840 0 1 JHAF COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C 95678534 LYNAFNWAMBCYIK-YDIMBITNSA-N 493.604 3.901 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C 95680560 AGMTUZSCPAVOMB-BVFVYWQFSA-N 494.636 3.826 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@@H](C)NC[C@H]1C 95680936 OUJFOKXIBIBTRF-ZOCZFRKYSA-N 482.606 3.642 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95873871 XNNMBMLPDQOQSL-CCDWMCETSA-N 479.531 3.878 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(CC5CCOCC5)C[C@@H]34)cc2)c1 95877149 HTOXPRASVGCNJV-AWCRTANDSA-N 491.676 3.707 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 95889048 KCUNMKLCRSDQDS-LSWJPFSZSA-N 499.995 3.889 0 1 JHAF C/C=C(\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@@]12C 100777277 LRRBQWHWKJDDAW-SWKBYSJJSA-N 492.697 3.700 0 1 JHAF endogenous,in-man CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1/C=C/c1ccccc1 103178706 NMXNARSXNSPCMN-HBTNCNKISA-N 498.579 3.649 0 1 JHAF O=C(O)[C@@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1 103662400 IEOIUXMJDKMHTQ-RDKICWGTSA-N 480.952 3.617 0 1 JHAF COCCOc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3n2)cc1Cl 113204607 WZBZKTRRWSFKBR-UHFFFAOYSA-N 480.952 3.997 0 1 JHAF CO[C@H]1CC=C(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N 169699455 PAVNCDZYJRLXEP-HOCLYGCPSA-N 474.537 3.566 0 1 JHAF O=C(Nc1nc2ccc(F)cc2s1)N1CCC(F)(c2ncc(C[C@H](O)CO)cc2Cl)CC1 169710879 KWSSYLHDUBWLLR-AWEZNQCLSA-N 482.940 3.872 0 1 JHAF COc1cccc2c1[C@H]1CCN(CCCCN3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4[C@@H]4C=C[C@H]34)C[C@H]1C2 194875591 JFLJSOJGVKQKJH-GLSRHCLTSA-N 458.602 3.656 0 1 JHAF Cc1cc2nc(O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCC(OCC(C)(F)F)CC1 261082605 BZAYEPSCDQMKAA-HNNXBMFYSA-N 474.508 3.836 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 299887444 YVTWGXUOPLKBGP-UDCFHVLDSA-N 489.912 3.592 0 1 JHAF CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587098298 SUIISLAFEUIJPF-DEOSSOPVSA-N 455.470 3.949 0 1 JHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2nc(Br)c[nH]c-2n1 587108390 PSPKYLQUMJQVIA-SNVBAGLBSA-N 476.278 3.612 0 1 JHAF CN(C)C(=O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587108797 WEAAWLXUVSXMDU-KRWDZBQOSA-N 466.485 3.809 0 1 JHAF CC1=C(c2ccc3nc([C@]4(NC(=O)OC(C)(C)C)[C@@H]5CCCO[C@@H]5C4(C)C)[nH]c3c2)NNC(=O)C1 587239752 OAGOIASUYASEBC-BSBLBABLSA-N 481.597 3.873 0 1 JHAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587436613 SDJBTRYKWXMOIW-GOHWNWGWSA-N 465.502 3.546 0 1 JHAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCCN1CCOCC1 587774466 OACLSGSJRJIEDF-NPMXOYFQSA-N 479.390 3.931 0 1 JHAF Cc1nc(NCCCC(=O)O)sc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587852420 KXHWVJRIFFYWSJ-OVWNDWIMSA-N 456.381 4.428 0 1 JHAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(Cl)ncnc3[nH]2)cc1 587952673 AKSNRMXYLXZTDC-ROUUACIJSA-N 494.891 3.831 0 1 JHAF O=C(Nc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1)c1n[nH]c2ccccc12 653711517 NXWSWAQACZSVGM-UHFFFAOYSA-N 483.528 3.910 0 1 JHAF Cc1cccc([C@H](O)[C@]2(c3cccc(C)n3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962697679 LUHPMKQCJWHBHJ-RRPUWOKSSA-N 475.442 3.827 0 1 JHAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(CN3CCOCC3)cc2)(c2cc(F)cc(F)c2)N1 962891408 ATKHKFZBXVXMOI-RPLLCQBOSA-N 482.502 3.827 0 1 JHAF COc1ccc2c(c1OC)[C@@H](c1cccnc1-n1cnc(Cl)n1)N(C(=O)c1ccccc1N)CC2 963135943 DISISVZZVFKXMP-OAQYLSRUSA-N 490.951 3.703 0 1 JHAF CN(C)c1ccc(-c2cc(=O)c3ccc(OCC(=O)NCCCCN4CCCC4)cc3o2)cc1 1772571224 KEWYFQIMVAGBDU-UHFFFAOYSA-N 463.578 3.897 0 1 JHAF O=c1cc(O)cc([C@H]2[C@H](c3ccc(O)cc3)[C@H](c3cc(O)cc(=O)o3)[C@H]2c2ccc(O)cc2)o1 1772579415 RYRAFHXNXUPLCM-KKLUKGEUSA-N 460.438 3.864 0 1 JHAF Cn1cc(-c2cnc(OCC(F)(F)F)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc21 1857554367 XRNUGWWPCXDLQH-UHFFFAOYSA-N 461.849 3.524 0 1 JHAF CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C3(CC3)CNC4=O)c2)cc1 1857595738 LRPBVOMKJWCSQC-UHFFFAOYSA-N 474.586 3.556 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N=c3ccn(CCOC)[nH]3)cc21 1857598834 SECXNKQGKMRXIB-UHFFFAOYSA-N 495.583 3.858 0 1 JHAF COc1ccc2c(=O)c(OCCCN3CCOCC3)c(-c3ccc(OC)c(OC)c3)oc2c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c3ccccc3)NC(=O)[C@]23OC(=O)CC[C@H](O)CCC[C@H](C)CC=C[C@@H]3[C@H]1O 2356690812 LXQIGOPEYPYPQE-CZRFGPDFSA-N 481.633 3.860 0 1 JHAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccoc2)c1 769919 PBGREWUQHBJXRN-UKILVPOCSA-N 463.534 3.814 0 1 JHAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)NCc3ccccc3)ccc1O2 787826 VBRDXCWQRYDOMR-UKILVPOCSA-N 477.605 3.590 0 1 JHAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccoc2)cc1OC 4079656 GNEREWOBMFIBEN-ILBGXUMGSA-N 463.534 3.814 0 1 JHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4274896 MYDKXYSAOLZLSS-GIVPXCGWSA-N 475.586 3.511 0 1 JHAF CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CN)cc2)C1=O 13555357 WQMFURGALFXNQV-RUZDIDTESA-N 470.617 3.904 0 1 JHAF C[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1 22928036 ZRDZWAODNISQMA-LVXARBLLSA-N 487.063 3.904 0 1 JHAF CCCCCCNC(=O)c1ccc(OC[C@H](O)CNCCNC(=O)Nc2ccccc2)c(Cl)c1 27180784 NXBWXVYUKBKSCV-OAQYLSRUSA-N 491.032 3.801 0 1 JHAF COc1ccc2nccc(-n3cc4c(n3)C[C@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)CC4)c2c1 28703220 WMHNRLDGSOAWIA-QGZVFWFLSA-N 485.569 3.761 0 1 JHAF 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 33925506 KRQGRURWDVKPOQ-YCYYIWJCSA-N 479.687 3.970 0 1 JHAF biogenic NC(=O)c1nn(-c2cccc(F)c2)c2c1COc1ccc(NC(=O)c3cccnc3Cl)cc1-2 34394509 JEYQBJSWOJGGBM-UHFFFAOYSA-N 463.856 3.970 0 1 JHAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1 40380790 DDNZWQHJGNKVPL-VXKWHMMOSA-N 494.592 3.965 0 1 JHAF CCCN1CC(=O)N2[C@@H](Cc3c(OC)c(C)c(OC)c(OC)c3[C@@H]2COCc2ccccc2)C1 58581824 SOEQCAJYLMZGSZ-UNMCSNQZSA-N 468.594 3.758 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1 66258892 QSESSUYGQBPPTK-CVWXIVGZSA-N 462.681 3.989 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2)cs1 82069772 RCZJOKYZIJIMGP-FQEVSTJZSA-N 492.601 3.537 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 82180920 YXLZEXHPZKYERT-QNWVGRARSA-N 458.599 3.741 0 1 JHAF CCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 84596310 HXBQFOBIFVYVOF-MCDGMCBESA-N 472.593 3.669 0 1 JHAF CCCc1n[nH]c2ccc(C[C@@H]3CS(=O)(=O)C[C@H](NCc4cccc(C(C)(C)C)c4)[C@H]3O)cc12 84668845 RCZHEAXBWJEWSG-BQQUOAEZSA-N 483.678 3.919 0 1 JHAF CN[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cc(F)cc(F)c1 88260999 AZXWLSKDDWEMOJ-DNQXCXABSA-N 464.578 3.534 0 1 JHAF CCCC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1CO 95665737 QCUIHSVPIIOEID-OUJSJNLKSA-N 463.574 3.727 0 1 JHAF CCC(=O)N1CC2(C1)CN(Cc1ccccc1Cl)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95865256 GGVCSWPFEPRPMN-QFIPXVFZSA-N 467.997 3.880 0 1 JHAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 95888711 NIRVKPPWICYJRJ-YFVAEKQCSA-N 487.940 3.928 0 1 JHAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 95899523 JEESTPSHWIKCGY-VEROOCSVSA-N 483.540 3.913 0 1 JHAF O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2 95901166 QCWGZZFVUFXXDT-YTAKYCMFSA-N 465.550 3.728 0 1 JHAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(-n3c(=O)[nH]c4ccccc43)c2)nc1 113543283 WJGCTARZJSWTTL-QGZVFWFLSA-N 450.502 3.970 0 1 JHAF O=NC1c2cc(S(=O)(=O)N3CCCCC3)ccc2-c2ccc(S(=O)(=O)N3CCCCC3)cc21 169687437 YLRXSLQNJCJWGZ-UHFFFAOYSA-N 489.619 3.872 0 1 JHAF CNc1nc(Nc2cc(OC)c(C(=O)N(C)CC(C)(C)O)cc2Cl)ncc1C(F)(F)F 169705110 MKVBJYAVOCCVDM-UHFFFAOYSA-N 461.872 3.786 0 1 JHAF CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CCOCC2)c1OCC 205772928 YNMVMYAVKVHKPW-UHFFFAOYSA-N 492.536 3.595 0 1 JHAF Cc1cc(-c2ccc3c(cnn3C)c2)ccc1C1=NC2(CC2)C(=O)N1C[C@@H]1CCN(C(=O)C2CC2)C1 207718556 GLFXIUHANULYHY-LJQANCHMSA-N 481.600 3.929 0 1 JHAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586939131 YFHCXJADENCJOL-CQSZACIVSA-N 484.397 3.796 0 1 JHAF Brc1cnc2c(-c3nc4c(Br)cnc(Br)c4[nH]3)cnn2c1 587006215 JYXBQDFMODYCNH-UHFFFAOYSA-N 472.926 3.955 0 1 JHAF O=S(=O)(c1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1)N1CCOCC1 587032289 HFOYRJDQZQRZEG-UHFFFAOYSA-N 454.577 3.592 0 1 JHAF Cc1csc([C@@](O)(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)C(F)(F)F)n1 587095204 YYDNGPSACBEWDF-AWEZNQCLSA-N 450.236 3.781 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c([C@H](CC(=O)O)NC(=O)OCc3ccccc3)nc2c1 587204230 WNSNPDYUKFTBLX-HNNXBMFYSA-N 476.283 3.554 0 1 JHAF CCOc1ccc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587599478 XMVUSCRYGHAPFQ-BKMJKUGQSA-N 462.454 3.780 0 1 JHAF COc1cc2c(cc1OC)[C@@](C)(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)N(C)[C@@H](C)C2 962626956 OJLISDUJEFDVEY-ODCWNRFASA-N 458.555 3.850 0 1 JHAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962659383 FIOCXXWHOSKSNK-NSOVKSMOSA-N 474.557 3.982 0 1 JHAF Cc1c(O)ccc2c1[C@@](c1cc(F)cc(F)c1)(c1ccc(C3OCCO3)s1)N[C@H](C(=O)O)C2 963526866 PBQUYDKVHRBDSB-BXKMTCNYSA-N 473.497 3.977 0 1 JHAF O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1 1772628956 PSSRRSJCOUNDGG-UHFFFAOYSA-N 482.625 3.987 0 1 JHAF C[C@H](O)CN1CCN(CC[S@@](=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1 1772636278 NTUJAWIOFULCKV-SFNQZPIRSA-N 455.451 3.830 0 1 JHAF Cc1noc(C)c1-c1nn(Cc2ccc(C(=O)NC3CCN(C)CC3)cc2)c(=O)c2ccccc12 1857756642 KOJIWMGRWHSOEM-UHFFFAOYSA-N 471.561 3.541 0 1 JHAF CC(=O)[C@H](O)[C@@H](O)CC(C)=CCC[C@@H](C)C=CC=C(C)CCCC1=CCN(CC(=O)O)C1=O 2356313396 XRONSYJWKNWMJO-WYRQLCSISA-N 461.599 3.576 0 1 JHAF CC=C(CO)C(=O)OC[C@@H](CC=Cc1ccc(OC)cc1)[C@@H](O)c1ccc(OC)c(OC)c1 2356624284 UKSHTLLRKNYMEI-BWKNWUBXSA-N 456.535 3.947 0 1 JHAF COc1cc2c3c(c1O)[C@]1(CC[C@]4(C[C@@H]1O)NCCc1c4[nH]c4ccccc14)C[C@@H]3N(C)CC2 2356787138 UFQGVNJKPJVZKQ-LBYMPWFASA-N 459.590 3.639 0 1 JHAF COc1cccc(CN2CCN3C=C(C(=O)Nc4ccc(-n5cccc5)cc4)OC3=NC2=O)c1 205232326 ZWIQWILMHUBSFJ-UHFFFAOYSA-N 457.490 3.590 0 3 JHAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 2487848 ZXZREZBEABSUAQ-GGAORHGYSA-N 457.615 3.532 0 1 JHAF CC(C)n1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O 11687463 XRFGQWQHNSTQDR-FGZHOGPDSA-N 497.567 3.719 0 1 JHAF O=C(O)CNC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 27187016 VGJQYLJNZLUDFM-NVLOXTFYSA-N 498.623 3.899 0 1 JHAF Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1 29128958 RVSMZHTVMMGSFY-UHFFFAOYSA-N 492.555 3.959 0 1 JHAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nnc2c1 37858298 WRWYVIFTRJTICG-UHFFFAOYSA-N 488.617 3.955 0 1 JHAF CO[C@@H]1C[C@H](C(=O)Nc2cccc3ccc(C)nc23)CC[C@H]1NCc1cc2c(cn1)OCCO2 38734583 SODCMJHMATZOMX-SYYKKAFVSA-N 462.550 3.621 0 1 JHAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C(N)=O)CC4)cc2)CC3)cc1 40379547 UCGYGERONQVOAO-UHFFFAOYSA-N 470.451 3.620 0 1 JHAF CC(C)[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1 40934099 MWSYRMOEKUQMHZ-RADWXHQJSA-N 487.588 3.972 0 1 JHAF CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc21 40953020 BTTIPGMFWRCWMD-UHFFFAOYSA-N 483.359 3.909 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCCNCC2)co1 82071587 RRRPWENJEZEPSI-HSZRJFAPSA-N 478.618 3.504 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198118 RDBVWYAEUUZFRB-SGNDLWITSA-N 491.588 3.900 0 1 JHAF COC1=C(CO)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)[C@@H]5C=CC[C@@H](C)C5)N4C3)[C@H]2[C@@H]1C 85532353 JLXHPMVFYWUGGO-AEFWWCKLSA-N 495.616 3.570 0 1 JHAF biogenic,in-vitro Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)/C=C/c1ccccc1 95572967 LOWITXKJXZXPMA-KPKJPENVSA-N 499.976 3.965 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(CC2CC2)C1 95664798 LAHPWHGHEMXATF-JOCHJYFZSA-N 464.541 3.860 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]1C 95679804 WXKSNCNXBHOXJK-IECBHUPTSA-N 487.641 3.948 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C 95690098 HUUYFVWWRMTXKP-XHNVNVPESA-N 499.652 3.948 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(-c3ccccc3F)cc2C1=O 95699473 MEUACUQBRHTNBO-NXMSCROESA-N 498.599 3.692 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(Cc2cncnc2)CC1 95864962 VPVZENXNPNQLSD-JOCHJYFZSA-N 490.633 3.506 0 1 JHAF COc1cc2c(cc1O)[C@@H](Cc1ccc(OC)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2 96913964 HSGSJIIJCGUGLY-HSZRJFAPSA-N 476.573 3.876 0 1 JHAF COc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4cc(Cl)sc4Cl)CC3)o2)cc1 96923035 ZFFDUBZZKKPKSA-UHFFFAOYSA-N 475.379 3.624 0 1 JHAF Cc1cnc([C@H]2C[C@@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1 102072454 LFEROJSQMPEGCL-HWWQOWPSSA-N 469.514 3.823 0 1 JHAF O=C(CCCCCN1CCN(c2ncccc2-c2ccncc2)CC1)NCc1ccc(F)nc1 103270742 YFULEWNHRCMJDA-UHFFFAOYSA-N 462.573 3.677 0 1 JHAF CC(=O)Nc1ccc(OC[C@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1 103286323 DZUIJXAKNAJLGM-LJQANCHMSA-N 452.473 3.947 0 1 JHAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3cc(Br)ccc3F)cc2N1 116254224 SBWPMGUCBLOOTR-QHCPKHFHSA-N 483.293 3.769 0 1 JHAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)/C=C/c1ccn(C)n1)CC2 144143614 OTGJQUQQCSEXBP-WEVVVXLNSA-N 463.509 3.850 0 1 JHAF O=C(Nc1ccc2[nH]nc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2c1)[C@@H]1CC1(F)F 169694731 UJAQOAKVBADEOD-INIZCTEOSA-N 452.465 3.532 0 1 JHAF C[C@@H]1CCCCN1C(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701872 XMVFPVUECGVZRE-OAHLLOKOSA-N 458.526 3.550 0 1 JHAF C[C@H](O)c1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(F)c1F 221395366 CYCBYJQWVHBNNG-YYGKBEQOSA-N 495.527 3.644 0 1 JHAF CCOC(=O)/C=C1\[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 253640981 MUUOZDFLPXAXOT-HONCLAPTSA-N 467.529 3.761 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2[C@H]3CC4C[C@H]2CC(F)(C4)C3)cc1F 261143871 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O=C1N(Cc2nc3cc(Br)ccc3n2CCCCO)c2ccccc2[C@@]12CCOC2 1857643724 DIPIVZXIWXKQMJ-QHCPKHFHSA-N 470.367 3.776 0 1 JHAF CCN1CN(c2ccccc2)C2(CCN(C[C@@H](CC3OCCO3)c3ccc(F)cc3)CC2)C1=O 1641793 BDHDBAFDZBVZQM-JOCHJYFZSA-N 467.585 3.833 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4154015 KNECNTXLDBRABV-WEYGHZABSA-N 469.538 3.896 0 1 JHAF O=C(N[C@@H]1CN(C(=O)NCc2ccccc2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 15671996 LEVKVZGZICPUET-CLJLJLNGSA-N 491.563 3.870 0 1 JHAF biogenic CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4ccc(C(C)=O)cc4)cc3)nc2n(CCC)c1=O 28566857 IKYGXIDQSJMFCL-UHFFFAOYSA-N 488.544 3.838 0 1 JHAF Cc1cc(S(=O)(=O)C(F)(F)C(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F 31500223 AHCMKRVSHJTIQI-UHFFFAOYSA-N 454.348 3.867 0 1 JHAF C[C@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4ccccc4F)CC3)n2)C[C@@H](C)N1 43153736 UTYHBMHIEFMPCP-BGYRXZFFSA-N 464.589 3.636 0 1 JHAF COc1ccc(C2=N[C@@H](C(=O)NCc3cn(Cc4cccc(Oc5ccccc5)c4)nn3)CO2)cc1 49055767 GNMVSBKSJWWUEZ-RUZDIDTESA-N 483.528 3.589 0 1 JHAF 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JHAF FC(F)(F)Cn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CC4(CCCCN4)C3)n2)cn1 211024592 JMNGRHJERIBAHK-UHFFFAOYSA-N 468.487 3.574 0 1 JHAF COC(=O)C1=C[C@H]2[C@@H](C[C@H](OC(=O)/C=C\c3cn(C)cn3)[C@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@@H]2C(C)C 253798451 VHZOZCRALQEBDG-PJKZUKQJSA-N 496.604 3.737 0 1 JHAF COCCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCC4)c23)CC1 261163903 RKEZLNMPWCGEDS-UHFFFAOYSA-N 451.571 3.508 0 1 JHAF C[C@]1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)CC1=CO[C@H]2C=CC=C[C@@H]12 299822676 DDFQWVWBEJPTSM-AOJNWGRGSA-N 484.980 3.939 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc1)CC2=O 587481311 BEQBPSPAQYMCTE-BXKMTCNYSA-N 459.564 3.683 0 1 JHAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(C=CN(C3CC3)C(=O)[C@H]1Cc1c(F)cccc1Cl)NCC2 962922786 HOGVBEFOVICOOI-QFQXNSOFSA-N 467.972 3.899 0 1 JHAF CC[C@]1(C2CCCCC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963726871 AXIFPNOODNPCFT-NLJOTIRTSA-N 450.579 3.904 0 1 JHAF NC(=O)c1nnc(-c2cnc(Nc3ccc4ncsc4c3)cc2N[C@H](CO)Cc2ccccc2)o1 1772574512 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45245739 YWHLUPKOVWRMPF-FQEVSTJZSA-N 451.504 3.686 0 1 JHAF Cc1sc2nc(SCCCN3CCN(c4cc(C)c5ccccc5n4)CC3)n(N)c(=O)c2c1C 59854630 MYBMSIDXODXJBU-UHFFFAOYSA-N 494.690 3.950 0 1 JHAF COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)cc12 72180977 LUIINEHQYPMXII-UHFFFAOYSA-N 495.414 3.576 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCC(C)(C)N(C)C)C2)cs1 82069687 BJQAZYSOQUNHRH-QGZVFWFLSA-N 459.612 3.944 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 82214415 OILVWEFBTNLMHQ-KUVJIEERSA-N 496.604 3.524 0 1 JHAF CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 85588757 FZJOTYMARNGISF-YXSOTRFDSA-N 457.633 3.506 0 1 JHAF endogenous,in-man O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 95599398 WGOQMZSKBVRENS-RIPRBREISA-N 471.598 3.584 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCC1 95728822 FWDOTTFHGVTPPA-JAJIUIRUSA-N 477.605 3.731 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95865267 NTCMCLUYKCQYHV-WZOHSFFVSA-N 497.640 3.619 0 1 JHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@@H](C)N2CCOCC2)[C@@H]1c1ccccc1 100102002 RZHSMCCXTHYKEM-CMUPFOSCSA-N 466.578 3.589 0 1 JHAF Cc1cc(C(C)C)nc(N2C[C@H]3CN(C(=O)c4cc(C(C)C)ccc4-n4nccn4)C[C@@H]3C2)n1 116824929 ABWMSPCTSXQCBA-NHCUHLMSSA-N 459.598 3.821 0 1 JHAF CCCCN1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4F)n[nH]c3C2(C)C)[C@@H](C)C1 149125946 IMKMEBHZWWEZMJ-HNNXBMFYSA-N 474.556 3.917 0 1 JHAF Cc1cc(F)ccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc(OC(F)(F)F)c1 169707135 OYIKBJYJXUNCGH-CQSZACIVSA-N 462.403 3.960 0 1 JHAF CC1(C)O[C@@H]2O[C@H](COC(=O)C(c3ccccc3)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 254224056 MOXSXHMCWBNCEC-ABWWWTPGSA-N 454.519 3.758 0 1 JHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOC(=O)C1 299824246 KUXMZMHEOOBFHD-UHFFFAOYSA-N 460.893 3.802 0 1 JHAF COC(=O)c1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2c(F)c1Nc1ccccc1 586930344 QPSXDEKDFSWZFA-UHFFFAOYSA-N 468.510 3.665 0 1 JHAF CCS(=O)(=O)c1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1 586957638 AGMQYJZNWBNMMP-VWLOTQADSA-N 455.399 3.859 0 1 JHAF COC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2n1 586969781 OGADFRLLWFTLRI-KBPBESRZSA-N 464.551 3.594 0 1 JHAF C[C@]1(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587530110 AYURPRAXPZWUTM-AREMUKBSSA-N 483.586 3.931 0 1 JHAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556124 NNOIYADUVZOYGL-RGZWJVDOSA-N 475.469 3.519 0 1 JHAF CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569590 GUINSPREDMTIFU-CYFREDJKSA-N 457.479 3.571 0 1 JHAF CCOC(=O)c1nocc1[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586246 JNEIXULJCSLTHS-NLFFAJNJSA-N 458.426 3.857 0 1 JHAF Cc1ccc(-n2ccc(=O)c(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)cc1 587662086 XEXSYKGVIHCIIQ-UHFFFAOYSA-N 452.445 3.745 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc(OC)cc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 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Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1ccc(F)c(CO)c1 1772643863 CEGVIPLADHOONA-SANMLTNESA-N 499.489 3.769 0 1 JHAF CC(C)(C)OC(=O)CN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1 1772653989 NIYDRHLUZQZMSY-UHFFFAOYSA-N 464.975 3.844 0 1 JHAF CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(OC4CCNCC4)nc3)c2c1 1857564015 CUCCIYZXKNIALL-UHFFFAOYSA-N 492.605 3.739 0 1 JHAF COc1ccc(Cn2c(=O)c(NC(=O)c3noc4c3CCCc3cc(OC)ccc3-4)c(C)n2C)cc1 1857568115 WTAXSYUVUNTARK-UHFFFAOYSA-N 488.544 3.957 0 1 JHAF COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl 1857594728 UTUQZYXANRBPPA-UHFFFAOYSA-N 491.013 3.723 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@@H](COCc3cccc(C)c3)C(C)C)CC2)cc1 8680225 FWGMMDVANSABET-DEOSSOPVSA-N 458.624 3.768 0 3 JHAF COc1ccc(-c2ccc(S(=O)(=O)n3nc(OC(=O)c4cccs4)cc3N)cc2)cc1 13687383 BGXQQMZRPATOMY-UHFFFAOYSA-N 455.517 3.659 0 3 JHAF O=C(OCc1cn([C@H]2C[C@H](c3ccccc3)N(C(=O)c3cccs3)C[C@@H]2O)nn1)c1ccccc1 61923123 PADNEXXLSVUCRL-VJBWXMMDSA-N 488.569 3.886 0 3 JHAF COC(=O)[C@@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C(=O)NC1C2CC3CC(C2)CC1C3 1620618 NSKIGJAJCKPNME-ONVAFCAISA-N 481.376 3.621 0 1 JHAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC[C@@H](O)CO)cc3)nc21 13977188 XCYATSRJUCZIJR-MRXNPFEDSA-N 486.359 3.811 0 1 JHAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 14966353 UAXNNGUDPWZOKX-RUZDIDTESA-N 483.519 3.826 0 1 JHAF COc1cc([C@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@@H]2COC(C)=O)ccc1OC(C)=O 15169065 GZYBRZKGRORIHQ-SQJMNOBHSA-N 486.517 3.905 0 1 JHAF biogenic O=S(=O)(N[C@H]1CCCC[C@H]1c1ccccc1)NS(=O)(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1 28241728 XEFOFHQDVUAREL-WAPCQROESA-N 491.679 3.698 0 1 JHAF CN1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 28817162 DQYLUXJFGRYNJA-UHFFFAOYSA-N 470.556 3.757 0 1 JHAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CN1CCc2cc(O)ccc2C1 29134051 YDPFWSMNIFWCDO-PLVCOEKASA-N 479.665 3.896 0 1 JHAF C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2ccnc2)c1 40956934 OWXLGMVYEVITDZ-OAHLLOKOSA-N 468.476 3.930 0 1 JHAF CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4ccccc4c3)c3ccccc32)CC1 49125529 PRFSOMOJBAKDBH-XMMPIXPASA-N 463.603 3.685 0 1 JHAF Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](CO)C2)c2ncccc2n1-c1ccccc1 72180465 REBBXLRILBIALU-HXUWFJFHSA-N 456.546 3.841 0 1 JHAF O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(O)nc2c1=O 73196122 SRHGFJLTLLJFOW-UHFFFAOYSA-N 492.482 3.518 0 1 JHAF CC(=O)N1CCN(C(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2cccc(C)c2)CC1 82146476 JPWIFMDJFKKACP-UHFFFAOYSA-N 461.541 3.550 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1 82218937 XAMBICYKYXVATJ-WSVBARPWSA-N 478.633 3.939 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95731029 DIUXSDCPAZQGFR-QLTIVBBBSA-N 478.655 3.527 0 1 JHAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3cccc(Br)c3)cc2N1 116257997 JSMIWUUKHVQDRY-QHCPKHFHSA-N 465.303 3.629 0 1 JHAF CC(C)[C@@H]1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1 147716133 LOFRRPNYSLDHRM-QGZVFWFLSA-N 497.543 3.693 0 1 JHAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C1(c2ccc(Cl)cc2)OCCO1 169315850 CLIITRXQXCODCK-FTQRTHHPSA-N 450.959 3.743 0 1 JHAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@@H]1c1cccnc1OCCCO 169696655 HLEFLACIXPVUBB-FGZHOGPDSA-N 462.502 3.601 0 1 JHAF O=C(NCC1(N2CCN(S(=O)(=O)C3CCC3)CC2)CCCCC1)c1ccc(Cl)cc1Cl 222988800 MNLJBSUHWOLHGG-UHFFFAOYSA-N 488.481 3.926 0 1 JHAF COCCCCN(C)[C@H]1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)C1 261106392 HNPBGEGTVQFYDR-FQEVSTJZSA-N 495.624 3.523 0 1 JHAF COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@H]1CNCCO1 299825971 NJBISEJDZBHSAH-CYBMUJFWSA-N 463.307 3.651 0 1 JHAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Oc3ccccc3)cc2)cs1 299876904 GLECJNBISAQDQH-ZEYPLWLESA-N 465.575 3.837 0 1 JHAF Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4CCCC(=O)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586884345 HEEGARJQZUHAME-QGZVFWFLSA-N 493.589 3.778 0 1 JHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(C)cc(F)c3[nH]2)cc1 586933273 KURVPHCQSDCGCN-UHFFFAOYSA-N 466.494 3.755 0 1 JHAF CC1=C(c2ccc3[nH]c(-c4ccc(S(=O)(=O)NCCc5cccs5)cc4)nc3c2)NNC(=O)C1 586943879 IHKDZSSJJMOEJX-UHFFFAOYSA-N 493.614 3.568 0 1 JHAF O=C(O)[C@@H]1[C@@H](c2nc3c(O)ncnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010344 JFIOWKUVPDJCSN-NARJUHIYSA-N 478.934 3.688 0 1 JHAF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595191 JUNQTBJSULUZOX-JIPXPUAJSA-N 476.481 3.992 0 1 JHAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587730452 ISHGSGNEQSYXGL-IPQOISQHSA-N 492.320 3.813 0 1 JHAF CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587758906 DRQBLCHTYCGXAL-ZLOXQWCVSA-N 489.341 3.567 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)NCC23CCN(C(=O)OC(C)(C)C)CC3)N1 587767040 QANJBKMRYHKKGV-LFVRLGFBSA-N 496.421 3.855 0 1 JHAF CCCNC(=O)C1CCN(C(=O)c2cc3sc(CO)cc3n2Cc2ccc(OC)cc2)CC1 653779738 WBTCGOZCJBHIQO-UHFFFAOYSA-N 469.607 3.630 0 1 JHAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@]12c1ccsc1CCN2Cc1cccn1C 962401213 WJQGALWRCYTAIB-DVECYGJZSA-N 459.612 3.770 0 1 JHAF Cc1cc2c(cc1O)[C@@](c1cc(C)n(-c3nccs3)c1C)(C(F)(F)F)N[C@H](C(=O)O)C2 963489923 IVVFOCCOBXXNGW-JXFKEZNVSA-N 451.470 3.969 0 1 JHAF Cc1nc(-n2[nH]c(Nc3ccc(N4CCN([C@@H]5C[C@H]6CC[C@H]5C6)CC4)cc3)nc2=N)c2ccccc2n1 1772590332 GQYBICVRUVAWPG-ZYLNGJIFSA-N 495.635 3.986 0 1 JHAF CCNC(=O)Nc1ccc(-c2cc(N3CCOC[C@@H]3C)c3ncn(CCN(CC)CC)c3n2)cc1 1772639732 LUONWHXZJMSZDX-IBGZPJMESA-N 479.629 3.807 0 1 JHAF Cc1nc(C(=O)NC[C@@H](Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)c(C(F)(F)F)o1 1857761659 UGBYPEHLIGQGQJ-OAHLLOKOSA-N 479.421 3.732 0 1 JHAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)CCC(=O)O)C=C3C)[nH]c2c1 2356312042 RPXLFECQPNLNPG-OTWHNJEPSA-N 455.555 3.728 0 1 JHAF CCOC(=O)C1=C2CC[C@@H]3CC(=O)CCC3=C2c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1 2356368056 LHGYBEFEOMTBRV-ZUOKHONESA-N 454.519 3.896 0 1 JHAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356394739 HLGCVGKIHRVLCF-IRMYBRCSSA-N 475.486 3.992 0 1 JHAF CC[C@@H]1C[C@H](CO)[C@H](C2=CCN=C2)[C@@H]([C@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356826224 HWDQQVUJECTSGD-VIJJTQGQSA-N 471.594 3.896 0 1 JHAF Cc1ccc(-c2nc(C[S@@](=O)CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)o2)cc1 8597521 YVERBSOAJUIBFA-YTTGMZPUSA-N 455.555 3.695 0 3 JHAF O=C(NCCOCCO)c1c(-c2ccc(F)cc2)noc1-c1cc(Br)ccc1F 2480237 KOYGKRBJCUPUNW-UHFFFAOYSA-N 467.266 3.788 0 1 JHAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC 4207142 FHSAMTLIGWVLRK-BAYUQKDNSA-N 488.968 3.877 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 4229564 XROZKOZETCQUNT-DYESRHJHSA-N 490.000 3.656 0 1 JHAF COCc1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c1c(Cl)nccc1n2C 13559679 LVDUAUUVOUUFCK-UHFFFAOYSA-N 486.954 3.959 0 1 JHAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)C3CCCC3)c2=O)c1F 13580581 VDAURUXLOJUIQU-OAQYLSRUSA-N 487.522 3.977 0 1 JHAF NCCCN1C(=O)[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O 13588719 PFINALOXYBWKEC-VWLOTQADSA-N 495.587 3.648 0 1 JHAF CCOC(=O)c1ccc(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1 13823496 CYNNLBPFJCKOKG-UHFFFAOYSA-N 479.602 3.738 0 1 JHAF COc1ccc2nc(NC(=O)Cn3nc(Cc4ccncc4)c4ccccc4c3=O)sc2c1 20354997 KCDIIHZSEISIST-UHFFFAOYSA-N 457.515 3.639 0 1 JHAF CC(C)CCn1c(Cn2c(=O)n(CCCCc3nnn[nH]3)c3ccccc32)nc2ccccc21 28569949 RQBDCJRIFJHGMP-UHFFFAOYSA-N 458.570 3.783 0 1 JHAF O=C1C[C@@H](c2ccccc2C(F)(F)F)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1 40937398 IWGUNCSMJLUJKU-SFHVURJKSA-N 451.876 3.981 0 1 JHAF c1cn(-c2ccc(CNc3nccc(Nc4ccc(OCCN5CCOCC5)cc4)n3)cc2)cn1 45201439 SDRXCTPPLIUYRR-UHFFFAOYSA-N 471.565 3.729 0 1 JHAF Cc1n[nH]c2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c12 64528517 KOZGIAICDBAKOH-UHFFFAOYSA-N 486.580 3.822 0 1 JHAF C[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)(C)O 68121023 VCMFGPLAKZYOMF-SDIFJKIHSA-N 494.076 3.804 0 1 JHAF CN1CCN(c2cnc3cccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)c3c2)CC1 71318055 CDUQEMNXQQKVTM-UHFFFAOYSA-N 457.509 3.529 0 1 JHAF CSCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1SC 82218773 DLPNMMDQUNWCNK-UNMCSNQZSA-N 487.691 3.905 0 1 JHAF CCNc1ncc(C)c(-c2c[nH]c(C(=O)N[C@@H](CO)c3cc(F)cc(C(F)(F)F)c3)c2)n1 87612982 WGVUYMCXXMKSGQ-KRWDZBQOSA-N 451.424 3.833 0 1 JHAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2cccnc2)O3)cc1 95708240 PCRCNXPFNIRPJA-GOHWNWGWSA-N 490.604 3.504 0 1 JHAF CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4C)cc3C(=O)N2C)O1 95888792 OBHPPQXEACEVNF-JMUQELJHSA-N 480.565 3.546 0 1 JHAF COc1ccc2ncc(F)c(CCN3[C@@H]4CC[C@@H]3CC(NCc3ccc5c(c3)OCCO5)C4)c2n1 101728256 MOONCXLAHJUCDF-WOJBJXKFSA-N 478.568 3.876 0 1 JHAF COc1cccc(OC)c1C(=O)Nc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 114350203 YNNQCQWREXRBLV-UHFFFAOYSA-N 457.490 3.610 0 1 JHAF O=C(Nc1ccc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)N1Cc2ccncc2C1 166128484 DPHWZXQSJWJETM-UHFFFAOYSA-N 478.574 3.861 0 1 JHAF CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)[C@@H](C)N2CCN(C)CC2)[C@@H]1c1ccccc1 169340978 QKVXBFDTWQMMBU-OCNKILFJSA-N 479.621 3.504 0 1 JHAF COc1ccc(Cl)cc1S(=O)(=O)c1nn(CC(=O)O)c2ccc(C(=O)Nc3ccccc3)cc12 299857583 NSHLTXCVINMXAE-UHFFFAOYSA-N 499.932 3.868 0 1 JHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(-n3cnnn3)cc2[nH]1 586997631 VDYNVMDNVKOCDB-MRXNPFEDSA-N 498.385 3.980 0 1 JHAF Oc1nc(NCc2ccccc2)c2nc(CCn3ncc4cc(Br)ccc43)nc-2[nH]1 587001775 GYCFHEJTKDCBFQ-UHFFFAOYSA-N 464.327 3.977 0 1 JHAF Cc1oc2nc(Br)nn2c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548213 TXZGVGCCJRLNMN-VLIAUNLRSA-N 456.252 3.976 0 1 JHAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(CC2OCCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577167 JLXWMPPGFDBBGN-IPLFZHMSSA-N 471.506 3.769 0 1 JHAF COC(=O)[C@]1(CC(=O)c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805400 DKGZEFJREFKWAE-LAJNKCICSA-N 450.304 3.772 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](c2nc3ccccc3[nH]2)S(C)(=O)=O)N1 587850988 TYSXXHMAGGZLBC-KTTLUUMZSA-N 452.349 3.826 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccn(Cn2cc(Cl)cn2)n1 587860671 CDXLJRMFFMIJFJ-UHFFFAOYSA-N 450.808 3.818 0 1 JHAF COc1cccc2c3c(cnc12)CCN[C@H]3c1ccc2c(I)n[nH]c2c1 963027640 AGMMKWAHWBBEST-SFHVURJKSA-N 456.287 3.959 0 1 JHAF COc1ccc2c(c1OC)[C@]1(CCN3Cc4ccccc4N[C@@H]31)N(C(=O)c1ccccc1N)CC2 963154647 LKARQLPNKNQEJC-NSOVKSMOSA-N 470.573 3.837 0 1 JHAF CC[C@H]1Cc2ccccc2[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963667318 NCHQSVFXSKYJTB-HRYCJUHNSA-N 470.569 3.626 0 1 JHAF CO[C@@H](C)C(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1 1772629685 KXQNHPZOMZYWLT-INIZCTEOSA-N 489.567 3.543 0 1 JHAF O=C1c2cc(-c3ccnc(N[C@@H]4CCOC4)n3)ccc2CN1[C@@H](CO)c1cccc(Cl)c1 1857549991 KZAQNEBPJPEBHM-KNQAVFIVSA-N 450.926 3.687 0 1 JHAF CCCCNC(=O)C1CN(c2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)C1 1857587786 XEGKGOFHOPOAEO-LEWJYISDSA-N 452.599 3.585 0 1 JHAF CC1=C[C@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356610020 SATCLIAXUOBNHO-ZRBLBEILSA-N 455.647 3.683 0 1 JHAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2[C@@H]1[C@@H](CC[C@@H]1C[C@@H](OC(C)=O)CC(=O)O1)[C@@H](C)C[C@H]2O 2356857351 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Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCC(N)=O)C(=O)O 40862832 NSZHCTYAIAGPJM-SFHVURJKSA-N 482.924 3.894 0 1 JHAF COc1ccc(C2=NN(Cc3ccc(CN4CCN(C)CC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 45350501 RFFLAHIRPVBZBQ-LOSJGSFVSA-N 488.632 3.780 0 1 JHAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 73224149 OIMWLTSBHXJDGM-IZGUMNNXSA-N 499.592 3.844 0 1 JHAF COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)n1 73297359 ZPEHWTSKJNUYIJ-UHFFFAOYSA-N 490.564 3.964 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198689 IDIOUTSNJGQLHZ-UCGXPXSYSA-N 493.648 3.682 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82213737 IAEJOGZGVTUBTF-HHQTZUKUSA-N 456.627 3.856 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C 95692401 YDXYYDXTJISMJT-ZYLNGJIFSA-N 497.640 3.618 0 1 JHAF C/C=C(\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@@]12C 100777281 LRRBQWHWKJDDAW-BNHPKRRHSA-N 492.697 3.700 0 1 JHAF endogenous,in-man O=C(Cc1ccccc1)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1 100971011 KBFZBNIXXHHVRS-BWTSREIZSA-N 496.507 3.885 0 1 JHAF COC(=O)c1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)/C(=C(\O)OC1CCCCC1)C(C)=N2 102431275 VIYWPPNRIJIKIB-PMIVHWTLSA-N 456.499 3.896 0 1 JHAF CC(=O)Nc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccc(Cl)cc2)cc1 103975591 XVQQVQKCIOTWES-UHFFFAOYSA-N 468.926 3.815 0 1 JHAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 104634590 AWUAPWOAMMVNEY-LJGDZFJRSA-N 488.584 3.563 0 1 JHAF COC(=O)[C@H]1C[C@@H]2c3c(cnc4c(-c5ccc(Cl)c(O)c5)c(-c5ccncc5)nn34)C[C@@H]1N2C 169308186 ORPGEMOJGKEZOC-YTQUADARSA-N 475.936 3.908 0 1 JHAF COCOc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695770 PYCXSWQKCWSRJO-PKTZIBPZSA-N 477.517 3.916 0 1 JHAF 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 238781336 NGGMYCMLYOUNGM-LMCXHYSISA-N 458.551 3.915 0 1 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C 299878676 JNNAMBGLBKVBKI-AUZNAHDDSA-N 494.632 3.808 0 1 JHAF CCO[C@@H]1O[C@H](OC)[C@]2(C(=O)OC)CCC[C@@]13[C@H]1C[C@@]4(OCC)OC(=O)C=C4[C@H](C)[C@@H]1CC[C@@H]23 473151289 PEUMIJVFJCCQDO-KFXZJHEZSA-N 478.582 3.580 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2c1 587112613 KMIQKDICIYJPFG-UHFFFAOYSA-N 481.232 3.833 0 1 JHAF COc1cc(N)c(I)cc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587180930 SHVGJTOXBPYWAE-UHFFFAOYSA-N 469.592 3.839 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587221963 XFFVXZSIBGBCPE-INIZCTEOSA-N 480.521 3.983 0 1 JHAF NC[C@]1(c2ncn(Cc3ccccc3)c2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342441 NMBBZDQWUCANCD-GJZUVCINSA-N 458.493 3.571 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc12 587531045 IRLOCCLMZOPXRZ-VGSWGCGISA-N 451.548 3.685 0 1 JHAF Cc1c(C(=O)[C@H](C)[C@]2(c3cnn(C)c3C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587763739 LRZHRTABHSDGQA-XCMOZONUSA-N 488.405 3.969 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1COC[C@H]2CN(C(=O)OC(C)(C)C)C1 587769519 BJYWOOGERYMVHD-NWANDNLSSA-N 455.368 3.831 0 1 JHAF O=C(O)CCC(=O)CC[C@@]1(c2cccs2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962694832 BMFQCTPFTWRFRG-OXQOHEQNSA-N 473.444 3.963 0 1 JHAF CC(C)(C)OC(=O)N1CCOC[C@@H]1C[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962704134 UJQHVEVDPZNRQX-KPFBPEDLSA-N 476.467 3.685 0 1 JHAF COc1cccc([C@]2(C[C@@H](C)C(=O)O)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963155432 YKCFVLQZZJQZAW-QHXAMGISSA-N 476.551 3.753 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1cnc3c(c1)c(C)nn3C)N(C(=O)c1ccccc1N)CC2 963163044 ZCFWFZFADDBISK-DEOSSOPVSA-N 457.534 3.664 0 1 JHAF CSc1ccc([C@@]2(c3ccccc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963226787 XVBQMEJBADFBLN-STWLZBDKSA-N 479.005 3.835 0 1 JHAF C[C@H](NC(=O)CC(=O)N(C)C)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772582972 STQQOMJYXBWLSD-MBSDFSHPSA-N 485.575 3.934 0 1 JHAF CN1C(=O)S/C(=C\c2cc(OCc3cn(-c4ccccc4)nn3)c(O)cc2Br)C1=O 1857566173 GZLCIAAEDIEMDE-LSCVHKIXSA-N 487.335 3.981 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC=C3[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356477041 VENIYJFGQULNDU-VYJFPGABSA-N 470.606 3.543 0 1 JHAF C[C@@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356825989 HHGKPVQSNIVPPF-RZTSCUOOSA-N 463.659 3.983 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC 788826 FKODPOKHAHLUHU-MLLCRADBSA-N 466.578 3.515 0 1 JHAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 4347404 NWAXRJNYIYHVJW-RBBKRZOGSA-N 487.666 3.671 0 1 JHAF O=c1oc2ccccc2n1C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1 13819796 VRHQGOAVVGUACS-HXUWFJFHSA-N 494.617 3.956 0 1 JHAF N=C(S)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 26665086 JOWPEDUJAMNFQK-GYHUNEDQSA-N 488.613 3.849 0 1 JHAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCc1ccccc1 27103273 SFXFJMNNVMLAHN-DNQXCXABSA-N 495.620 3.540 0 1 JHAF NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3cccc(C(=O)NCCN4CCCCC4)c3)c[nH]1)C(=O)N2 28708322 LBQOBBCURKRQJV-JLPGSUDCSA-N 498.587 3.881 0 1 JHAF O=c1ccn(C[C@H](CO)CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 35902645 XISUPBHINWFIOK-JOCHJYFZSA-N 456.542 3.544 0 1 JHAF NC(=O)C1(N)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 67997975 YBQGLTGAHBCMME-UHFFFAOYSA-N 482.375 3.572 0 1 JHAF CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 71405071 KIOSUCQKBFJHJW-NRFANRHFSA-N 475.584 3.704 0 1 JHAF COc1cc2nc(NCCCCNC(=O)c3cnccn3)nc(NCc3ccccc3)c2cc1OC 82118534 AIBLUQQFTVMDEF-UHFFFAOYSA-N 487.564 3.671 0 1 JHAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@H](c2ccccc2)CN3)cc1 82209422 PTKBGZVYNFRSPI-NRFANRHFSA-N 488.569 3.533 0 1 JHAF CCOC(=O)C1=C2CC[C@H]3CC(=O)CCC3=C2c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 85595015 LHGYBEFEOMTBRV-RBZFPXEDSA-N 454.519 3.896 0 1 JHAF biogenic,in-vitro CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95690134 BCUUTPUMPAWJAT-QZMQVMSPSA-N 472.561 3.906 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95700396 XWMVZXQWMRZFJX-HBLFKWHRSA-N 458.624 3.620 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2 95889348 RVBUFKBZPAYNJR-KWOQKUFVSA-N 497.567 3.651 0 1 JHAF COc1cc(-c2c(C(=O)c3ccccc3)[nH]c3nc[nH]c(=O)c23)cc(Br)c1OC 96921739 JIQUCMWKRNTZPW-UHFFFAOYSA-N 454.280 3.929 0 1 JHAF 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 100779287 MAYJEFRPIKEYBL-AOMDCMSFSA-N 454.519 3.925 0 1 JHAF endogenous,in-man CCOC(=O)C(C(=O)OCC)=C1N[C@]2(c3ccccc3Nc3ccc(C)cc32)[C@H](C(=O)OC)S1 102945159 GPPZZMJJQUQFNB-CPJSRVTESA-N 482.558 3.511 0 1 JHAF CCCCNC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1 103209467 LYSVUBQALCIXFJ-UHFFFAOYSA-N 489.981 3.762 0 1 JHAF COC(=O)[C@H](Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 103298063 UKTDTUKKZXIZOS-UPVQGACJSA-N 487.604 3.626 0 1 JHAF O=C(N[C@@H]1CCCN(Cc2ccccn2)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 144975898 ZCZAPDGEEKDUMM-JOCHJYFZSA-N 453.546 3.954 0 1 JHAF C[S@@](=O)(CCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC(=O)C(F)(F)F 204938407 QPBHKIUVEBNLQM-WJOKGBTCSA-N 452.414 3.708 0 1 JHAF CC1=C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@H](O)CCC[C@H](C)C/C=C/[C@@H]3[C@@H](O)[C@H]1C 238749086 SNSWAMZRGGATSG-ITSWXXKISA-N 479.617 3.636 0 1 JHAF COC[C@H]1C[C@@H]1c1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2 261160488 QTABVVZSDGWCFB-XFEYNMOXSA-N 465.587 3.860 0 1 JHAF Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)c2ccoc12 261187614 XZKJWFNUAUOHAC-AQYVVDRMSA-N 454.615 3.750 0 1 JHAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@H]1NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 261191463 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NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc1-2 38383934 CYCDGXGRFFLPJS-UHFFFAOYSA-N 497.467 3.626 0 1 JHAF CCC(CC)C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 40496780 PNBAWHDFCYAVDC-XODOJEGJSA-N 460.611 3.769 0 1 JHAF COC(=O)[C@]12C(=O)[C@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(CO)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 44681197 YYGKTYBUZBFNLM-FGSCXKIBSA-N 488.621 3.663 0 1 JHAF biogenic CNC(=O)C[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1 72182732 BTWSNCREUBZHPF-NRFANRHFSA-N 497.599 3.985 0 1 JHAF C[C@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)[C@@H](O)c1ccccc1 82196792 NSGOGODCCGCHFL-OAFYVUHTSA-N 476.573 3.750 0 1 JHAF C[C@@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccc(F)cc3)c(=O)n21 82212261 ICONULJYYMMNNK-CYBMUJFWSA-N 464.419 3.695 0 1 JHAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)[C@@H]2N1Cc1ccccc1 95668806 GKAOCSANYLFQCM-JJOWQDSKSA-N 483.612 3.923 0 1 JHAF CCOC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95678610 SVRUDDLQEWNAQN-AXHZCLLHSA-N 454.567 3.800 0 1 JHAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2cccnc2)O3)c1 95726611 ZNRBKLXSRYQVKD-CUVVAGTFSA-N 490.604 3.504 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1 95797607 KBLJEXCMUHWHIQ-VDKIKQQVSA-N 463.484 3.835 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C 95868058 COCYWSMJRJVTEJ-OUDXUNEISA-N 467.610 3.694 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CC5CCOCC5)C[C@H]34)cc2)c1 95877150 HTOXPRASVGCNJV-NLDZOOGBSA-N 491.676 3.707 0 1 JHAF Cc1ccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1 95888519 QRPUSGLSDAXDAS-JCTONOIOSA-N 479.577 3.999 0 1 JHAF Cc1ccc(-c2cnc(Nc3ccc(OCCCN4CCN(C)CC4)cc3)c(C(N)=O)n2)cc1C 95921141 SMJHCUSNBTWDKM-UHFFFAOYSA-N 474.609 3.619 0 1 JHAF in-vitro CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3C[C@H](C)N[C@@H](C)C3)cc2)n1 142062323 FRWYZGGZICZWEB-ZVVDCOBXSA-N 452.603 3.813 0 1 JHAF COCCOc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169695623 FJLRYXQRAOORHB-ZEQRLZLVSA-N 491.544 3.959 0 1 JHAF O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)nn1 169698246 GFLTZCICSVNBTH-UHFFFAOYSA-N 487.589 3.651 0 1 JHAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 209733854 UXVSDVSUISWXKD-DNQXCXABSA-N 479.533 3.891 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4c(F)c(F)c(F)c(F)c4[nH]3)cccc12 586942721 ZXQUXDUDBRKNOP-UHFFFAOYSA-N 452.433 3.817 0 1 JHAF O=S(=O)(NCCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)c1ccc(Cl)nc1 586942835 PPLYFOKASAYJOW-UHFFFAOYSA-N 483.697 3.914 0 1 JHAF CCS(=O)(=O)c1ccc2nc([C@H](Cc3ccc(Br)cc3)NC(C)=O)[nH]c2c1 586985281 UBPJUYQFNSQITH-SFHVURJKSA-N 450.358 3.539 0 1 JHAF CS(=O)(=O)N(c1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1)S(C)(=O)=O 587209163 LPOBFYADOZYIDI-UHFFFAOYSA-N 478.551 3.839 0 1 JHAF COC(=O)c1cc2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)nc2cc1OC 587239175 IUDWOBYDRAIMFZ-CLNHLTTHSA-N 459.543 3.913 0 1 JHAF COc1ccc(N2N=C(C(=O)O)[C@]3(CC2=O)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587334039 DKVYFGWACQBFGY-ATIYNZHBSA-N 490.443 3.515 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCC(=O)N3CCOCC3)cc2)N1 587764701 HCJIPXUNMBQKSX-IQMFZBJNSA-N 477.374 3.624 0 1 JHAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCC(=O)O 587788928 AJDLSORNUYKIPP-OVWNDWIMSA-N 454.292 3.692 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587806625 KLMCUDYPMDMWDW-IPQOISQHSA-N 480.330 3.515 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587808603 NZNCMEMJCNFFFK-GTJPDFRWSA-N 450.304 3.507 0 1 JHAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587963607 PBAOPOWKIIIOCQ-UYAOXDASSA-N 459.594 3.720 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H](c2cncc(Cl)n2)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963066116 LVHFBKLHJPSJHX-FIKGOQFSSA-N 472.929 3.698 0 1 JHAF CCOC(=O)C[C@@]1(C(Cl)(Cl)Cl)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963152988 UYFYOTHYBDFXQK-HWPZZCPQSA-N 487.789 3.908 0 1 JHAF CCCN1[C@H](C)Cc2ccccc2[C@]12c1ccccc1[C@]1(O)Nc3cc(N)c(C)cc3N[C@]12O 963236448 YDGABZLEENCRKY-FACVBSFBSA-N 456.590 3.862 0 1 JHAF CC(C)(C)c1cc(C(=O)Nc2ccc(CC(=O)NCCNC(=N)N)cc2)cc(C(C)(C)C)c1 1772588954 QTMFUKBEKWVIKE-UHFFFAOYSA-N 451.615 3.676 0 1 JHAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)cn(C2CCCC2)c1=O 1857557755 GICCYOQUZOQEJC-JULDFFDYSA-N 465.529 3.764 0 1 JHAF Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1 1857576978 KISMBELUPLJYMH-AEGPPILISA-N 471.577 3.939 0 1 JHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N(C)C)n5)CC4)cc3n2)cc1Cl 1857580920 RXGHIGUVGWGDKF-UHFFFAOYSA-N 493.999 3.855 0 1 JHAF O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)s1 1911581314 QWYMBUKESLHSGP-UHFFFAOYSA-N 489.956 3.894 0 1 JHAF CC(=O)[C@](O)(C(C)C)[C@@H]1OC(=O)[C@@H]2[C@@H]1O[C@@H]1C=C3C4=C(CC[C@]3(C)[C@H]12)[C@]1(C)CC[C@H](O)C[C@H]1CC4 2356740445 JHLZEFPEROQOHV-CRRRSAGXSA-N 484.633 3.886 0 1 JHAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 2487850 ZXZREZBEABSUAQ-GMAHTHKFSA-N 457.615 3.532 0 1 JHAF C[C@H]1CCCC[C@H]1N(Cc1ccccc1F)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 12469752 WWIUOXQKYOVTSP-HTAPYJJXSA-N 468.616 3.846 0 1 JHAF CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 13440095 IECQKBVHIONTKP-VWLOTQADSA-N 465.619 3.589 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1 27704699 WIQMTTSBXAWCHL-CYBMUJFWSA-N 458.773 3.868 0 1 JHAF COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1cc(Br)ccc1C(=O)N1CCCCC1 28969424 UIPPRWRZTMNCJA-UHFFFAOYSA-N 499.383 3.872 0 1 JHAF C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCN=C=S 29469648 WTZZZLTVUGGSLC-WBYAMHMBSA-N 493.666 3.739 0 1 JHAF 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454.534 3.655 0 1 JHAF CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(Br)cc2)C1 169340827 QDUKGWVHMKXBCW-MJGOQNOKSA-N 494.430 3.703 0 1 JHAF CN(c1ccc([N+]#N)cc1)[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169360734 YWQHZAFCJGFSEL-QMQBBWMISA-O 459.570 3.946 0 1 JHAF COc1ccc(-n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)cc1 169706622 WNBOZMLWGXPGLO-UHFFFAOYSA-N 452.522 3.526 0 1 JHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4ocnc4c3)c2)c2cnc(N)nc21 169707806 DHRMKNBHLABPKO-UHFFFAOYSA-N 455.478 3.543 0 1 JHAF COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)[C@H]2CCCN2)cc1F 207540194 AFAWDEPWXNAQDC-QPPBQGQZSA-N 479.556 3.592 0 1 JHAF CS(=O)(=O)N1CC[C@@H](N(C(=O)COc2ccccc2)C2CCC2)C[C@H]1c1cccc(F)c1 299847589 FDUIKROPOFOINN-GGAORHGYSA-N 460.571 3.751 0 1 JHAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)c1 586936819 VHOJCLQUSYXMEH-UHFFFAOYSA-N 467.267 3.906 0 1 JHAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3nc(Br)c[nH]c-3n2)CC1 586954304 GSESHLAINSTUIQ-UHFFFAOYSA-N 472.368 3.789 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCC(=O)c4ccc(N)cc4)[nH]c3c2)cc1 587252344 YMAZBOLXUXYLCO-UHFFFAOYSA-N 450.520 3.770 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554423 IBOVNFIFRHZDOK-CJFMBICVSA-N 484.407 3.983 0 1 JHAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)C1 587584108 WGVZFLMHBSFLKB-OFVILXPXSA-N 466.534 3.809 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605832 BDFDPOZVXOHAHO-ATIYNZHBSA-N 476.437 3.500 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(I)cc12 587732119 KXCZEERZMOAEFP-WNWIJWBNSA-N 487.110 3.923 0 1 JHAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(N)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587753779 BUPGBHYPPOWSAY-VERVWZFWSA-N 457.347 3.654 0 1 JHAF Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@H]5C=C[C@@H]4C5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587967029 KMTHFUDHGDLQNG-SQGPQFPESA-N 475.574 3.841 0 1 JHAF COc1cccc2cc3c(nc12)[C@@](c1ccccc1)(c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)NCC3 963039253 UEYZLNVWMZCNRE-MUUNZHRXSA-N 498.491 3.776 0 1 JHAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 963614804 YVEUBKPYKSBHKJ-OWJWWREXSA-N 464.543 3.855 0 1 JHAF O=C(N[C@H]1CCC[C@@H]1Nc1ccc(OC(F)(F)F)cn1)c1cc(Cl)ccc1-n1nccn1 1772578758 MJJDIYAPAYTFEJ-HOTGVXAUSA-N 466.851 3.977 0 1 JHAF O[C@@](CN[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccc(F)cc1)C(F)(F)F 1772592671 MYGBLIFUMFGVOL-PCMMCCAGSA-N 462.451 3.811 0 1 JHAF COc1cc(CN(C)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CSC1=O 1772603474 MHCRYSMPKCIWGG-INIZCTEOSA-N 456.564 3.897 0 1 JHAF CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2CCCOC2)c(=O)n4C)c(F)n1 1772613032 SBWOIJRPFUUCGS-SFHVURJKSA-N 479.556 3.771 0 1 JHAF CCc1cccc(N2CCN(CC[C@@H](O)CNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl 1857604381 SWMWIPKNFRXYGJ-HXUWFJFHSA-N 455.002 3.687 0 1 JHAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)CCC(=O)O)C=C3C)[nH]c2c1 2356312040 RPXLFECQPNLNPG-GBESFXJTSA-N 455.555 3.728 0 1 JHAF COc1cc([C@@H]2Oc3ccc(CCCOC(C)=O)cc3[C@@H]2COC(C)=O)ccc1OC(C)=O 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JHAF COc1ccc([C@@H]2C[C@@H]2c2cc(-n3nc(C)nc3Cc3ccc(OC)c(OC)c3)nc(C)n2)nc1 205278729 CDZBKSOWBOQMTN-UXHICEINSA-N 472.549 3.957 0 1 JHAF NC(=O)[C@@H](O)[C@H](O)c1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12 205471639 LGQCXQLQZDVWKA-RTWAWAEBSA-N 457.408 3.716 0 1 JHAF CN1CC(n2cnc3ccc(-c4cccc(OC[C@@H](O)CN5CCc6ccccc6C5)c4)cc32)C1 218396419 YPTZIDFWKPTLSX-SANMLTNESA-N 468.601 3.988 0 1 JHAF COC(=O)c1cccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587108105 HHKMXKDNKFNQEZ-HNNXBMFYSA-N 453.442 3.894 0 1 JHAF CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)O1 587356466 PMQCBZVCKUJXGC-LBHWOBBRSA-N 486.492 3.657 0 1 JHAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]12c1ccsc1CCN2Cc1cccn1C 962401214 WJQGALWRCYTAIB-NTKDMRAZSA-N 459.612 3.770 0 1 JHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3cn(-c4ccc(F)cc4Cl)nn3)N12 962656310 AEEBJNRILJGOFV-NFBKMPQASA-N 451.889 3.796 0 1 JHAF COCCCN1C(=O)[C@]2(NCCc3cc4cccc(OC)c4nc32)c2cc(Br)ccc21 963058481 PDWSHAGFCWUAGA-DEOSSOPVSA-N 482.378 3.778 0 1 JHAF Cc1c(O)ccc2c1[C@](C1CCN(C(=O)OC(C)(C)C)CC1)(C(F)(F)F)N[C@H](C(=O)O)C2 963511819 VDQRVRXPKBKDPZ-YCRPNKLZSA-N 458.477 3.704 0 1 JHAF Cc1cnc(N2CCC(c3coc4c(N5CCc6cc(S(C)(=O)=O)ccc65)ncnc34)CC2)nc1 1772626578 NKIDDQIRUVTTPL-UHFFFAOYSA-N 490.589 3.803 0 1 JHAF CCc1nc(C)cn2cc(-c3cc(=O)n4cc(N5CCC(N6CCC6)CC5)cc(C)c4n3)cc12 1857564075 ATUMKXPJPSENKF-UHFFFAOYSA-N 456.594 3.863 0 1 JHAF COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CNC(=O)Nc4ccccc4OC)O3)no2)cc1 2356287673 NPYCYEASYFRBOK-PTLVVNQVSA-N 467.522 3.632 0 1 JHAF CO[C@@]12C[C@@H](C)CN[C@@H]1[C@H](C)[C@@H]1[C@@H](C[C@H]3[C@H]4[C@H](CC[C@]13C)[C@@]1(C)CC[C@H](N)C[C@@H]1C[C@H]4O)O2 2356425892 MINWXMCVTBYDGJ-JUKRJWNRSA-N 460.703 3.929 0 1 JHAF COc1cc(CC[C@H](O)C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OCO)c1O 2356510212 QBLXRJJAMYEPQM-RTWAWAEBSA-N 490.593 3.824 0 1 JHAF COc1cccc([C@@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)c1OC 2133342 FGURMLUCDYRTCJ-UZTOHYMASA-N 461.562 3.873 0 1 JHAF biogenic CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCO 4212894 GTGQAPIEKMXNON-OALUTQOASA-N 457.365 3.589 0 1 JHAF CN1C(=O)[C@H](NC(=O)Cc2ccc(Cl)cc2Cl)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 13487023 OHJZPURJZAEAFJ-XMMPIXPASA-N 495.366 3.591 0 1 JHAF CNCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 13588663 ABSGECIJVBAYGR-AREMUKBSSA-N 484.600 3.823 0 1 JHAF COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)C)c1 13729602 IDKIVMJMZDRSQJ-DQEYMECFSA-N 480.605 3.802 0 1 JHAF CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(N)=O 14967807 WLAYEDHSMAATOA-RTBURBONSA-N 483.540 3.555 0 1 JHAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCN(CC)CC)CC(=O)N12 15954102 OCWGURDSNVFPFA-YWEHKCAJSA-N 488.632 3.983 0 1 JHAF biogenic O=C(Nc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1 24974122 MIJGLXFQYBTIFY-UHFFFAOYSA-N 480.933 3.939 0 1 JHAF in-vivo Nc1ccccc1NC(=O)c1ccc(N2C[C@@H]3CC[C@H](C2)N3C(=O)OCc2ccccc2)nc1 28824517 JSIUIABSNRSYTH-OYRHEFFESA-N 457.534 3.906 0 1 JHAF O=C(O)c1ccc(OCCCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1 40566753 CDMMGNKHOBBNTC-UHFFFAOYSA-N 460.486 3.602 0 1 JHAF CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(N)=O)c2)c1 40936358 IMTBCRKFPTWXLU-UHFFFAOYSA-N 454.620 3.540 0 1 JHAF CC(C)CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1 43153630 MPWDYYRJUCIVDU-UHFFFAOYSA-N 489.668 3.919 0 1 JHAF COc1ccc(C(=O)N2[C@H](C(C)C)COc3cc(Br)ccc3S2(=O)=O)cc1 72136942 LRDBTZKCVWMHDX-INIZCTEOSA-N 454.342 3.706 0 1 JHAF CC(=O)C1=NN(c2ccccc2)[C@H]2[C@@H]3N(c4ccccc4)N=C(C(C)=O)N3c3ccccc3N12 73224448 FSBXJBGXLSFBQW-UIOOFZCWSA-N 450.502 3.811 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82197093 FOYJOZGNSXYKDO-JIFAULTASA-N 464.606 3.810 0 1 JHAF O=C(NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Cl)c1 95605321 IMCUOTHFJIPMIY-NRFANRHFSA-N 492.016 3.829 0 1 JHAF COc1ccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)cc1 95866146 AKIMOFCBBXJKJV-KYPHJKQUSA-N 457.530 3.565 0 1 JHAF O=C(O)COc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1O 96258576 IVVPKIOMPCIBQE-OAQYLSRUSA-N 486.477 3.862 0 1 JHAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cc(C)ccn2)ccc1OCC(N)=O 104705383 FWVSCWYPMVOAEC-DEOSSOPVSA-N 476.533 3.710 0 1 JHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cc(F)cc(Cl)c1 142483619 SOOSENKMEUSKKZ-XZOQPEGZSA-N 467.006 3.787 0 1 JHAF COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Br)s2)cc1 169324298 KNRCRSVEUBDEFZ-WEVVVXLNSA-N 495.380 3.762 0 1 JHAF COc1ccc(N2CC(=O)[C@@H](C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1 169717313 WJDLVYPRJARMGR-DEOSSOPVSA-N 482.533 3.670 0 1 JHAF CC(C)[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2[nH]c(-c3cccc4[nH]ccc34)nc2n1 207251121 MCOZPHBPXOSYGG-UZLBHIALSA-N 461.570 3.588 0 1 JHAF O=C(N[C@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1cccs1 224358117 QLBPDPCYCVKQNX-HNNXBMFYSA-N 457.987 3.580 0 1 JHAF 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@]12C 255274406 VYUIKSFYFRVQLF-LDBNWIPVSA-N 464.687 3.806 0 1 JHAF CC(C)[C@@H](CN1CCC(C)(c2cccc(F)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 473117363 YXEYEIMEKLYKKR-JWQCQUIFSA-N 453.602 3.740 0 1 JHAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(Br)c(C)c3[nH]2)cc1 586939820 FYVSEIWIYSLQQB-SFHVURJKSA-N 491.411 3.584 0 1 JHAF Cc1cnc(Cl)c2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc12 586944089 QABRQYAHTJYOFK-UHFFFAOYSA-N 482.393 3.531 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cccc(Br)c2[nH]1 586946048 NCWNHGQIBAHUJF-CYBMUJFWSA-N 450.358 3.758 0 1 JHAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Cl)cc(C(F)(F)F)cc4[nH]3)cc2)CC1 586956224 ADDRHQDQROHVQX-UHFFFAOYSA-N 486.903 3.755 0 1 JHAF O=[S@](CCCc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(Br)cc1 586957765 BOGFGRTXUDSOHO-MUUNZHRXSA-N 462.413 3.898 0 1 JHAF O=C(O)[C@H]1[C@@H](c2nc3c(O)ncnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010345 JFIOWKUVPDJCSN-XAGQBXOQSA-N 478.934 3.688 0 1 JHAF COC(=O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587108447 MXEUJJLDEGYWLA-INIZCTEOSA-N 453.442 3.894 0 1 JHAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587205113 XQBXUONQEYKDTK-QGZVFWFLSA-N 475.471 3.913 0 1 JHAF CCOc1nc(N2CCOCC2)sc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610466 GDONWMOOPOEPNL-XLIONFOSSA-N 454.504 3.787 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCC(=O)N2CCC(O)CC2)N1 587772155 XWFAWYBCPQDNKL-LFVRLGFBSA-N 477.374 3.574 0 1 JHAF O=c1c(F)cn(Cc2nc3ccccc3n2Cc2ccc(F)cc2)c(=O)n1Cc1ccc(F)cc1 653823257 UBPXQLQKBCYAFO-UHFFFAOYSA-N 476.458 3.922 0 1 JHAF COC(=O)COc1ccccc1[C@@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962632435 RGTNJSCQSVPEGV-NZQKXSOJSA-N 483.517 3.777 0 1 JHAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)cc1 2356297924 BYVVROHPBUNUAT-FKCDAAJZSA-N 475.637 3.543 0 1 JHAF C[C@@]1(CO)[C@H]2Cc3sc(-c4cccnc4)nc3[C@H](CC(=O)NCc3cccnc3)[C@@]2(C)CC[C@H]1O 2356308119 RJKCPYWEUTYAGS-XSZVYHFMSA-N 492.645 3.722 0 1 JHAF CCCC(=O)O[C@]1(C)CCC(=O)[C@H](C)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)[C@H](O)C[C@@](C)(OC(C)=O)[C@H]21 2356463982 UAWCHAMWSBSOGM-YSPYGEDMSA-N 466.615 3.836 0 1 JHAF CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 8918514 QHBOBFSAKTUMRH-UIOOFZCWSA-N 492.664 3.527 0 3 JHAF biogenic COc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccccc1 9260814 QMIMCZKYIRJSNV-QFIPXVFZSA-N 485.587 3.607 0 3 JHAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1OC 4053508 DMHNKTRPGDRWRB-ODGPQVTHSA-N 476.529 3.654 0 1 JHAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4206475 AWNQWBSJGKTPHZ-TZIWHRDSSA-N 466.340 3.673 0 1 JHAF C[n+]1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c2ccccc21 13474304 AMTBWKFXQOILDC-UHFFFAOYSA-O 464.549 3.587 0 1 JHAF CS(=O)(=O)c1ccc(-c2cc(C(=O)CCCO)nn2-c2ccc(Br)cc2)cc1 13560540 MQYZNUDNBWPJCG-UHFFFAOYSA-N 463.353 3.661 0 1 JHAF CC(=O)Nc1ccc(CCNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 13802478 VBZYBVZLUCGERA-UHFFFAOYSA-N 485.636 3.936 0 1 JHAF COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1 14971350 WVRIPDPILFUOBB-SANMLTNESA-N 488.588 3.531 0 1 JHAF C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2C(F)(F)F)CCN1 27524539 BPPWUNWAFXGHOR-SNVBAGLBSA-N 485.384 3.923 0 1 JHAF O=C(CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 39165996 QXXYOYCCHAEKLL-UHFFFAOYSA-N 456.344 3.797 0 1 JHAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccnc2)CC1 40865674 IJBVEICHCLMROE-UHFFFAOYSA-N 470.422 3.892 0 1 JHAF Cc1ccc(S(=O)(=O)NC2=NC(C)(C)N(OCc3ccc(Cl)c(Cl)c3)C(=N)N2)cc1 45202710 ZXECIRIRWMOMOL-UHFFFAOYSA-N 470.382 3.644 0 1 JHAF CCCCOCCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82085514 DFJVBKGHLQVBGS-HXUWFJFHSA-N 462.568 3.792 0 1 JHAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccncc1)C[C@H](Cc1ccccc1)N2 82205079 IKFLROYUXZKJKK-QFIPXVFZSA-N 479.540 3.848 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CCN(C(=O)C2CCC2)CC1 95662606 PWUXFYQVQTYJGR-QHCPKHFHSA-N 479.621 3.523 0 1 JHAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H]1C 95692500 OTFQVXLKCTXKNS-XLNZFTOWSA-N 481.593 3.682 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95712333 NOMHPSHZUHHSEP-OJHBOIFRSA-N 472.651 3.967 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(=O)c2ccccc2)C1 95865249 BKZHCTPIXKIBRX-XMMPIXPASA-N 499.542 3.899 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(F)c3)O[C@@H]1CO2 95892203 GXPGMNHDHHUNMO-UNWVZKJWSA-N 483.540 3.830 0 1 JHAF CC(C)(C)NC(=O)/C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)=[N+](/C=O)Cc1ccc(F)c(F)c1 95920981 SIEIUMVPZCCYNR-UHFFFAOYSA-O 476.887 3.871 0 1 JHAF in-vitro C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 114344070 YNPQIFHMRSVLHW-CQSZACIVSA-N 455.474 3.883 0 1 JHAF CC(=O)O[C@H]1CC[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@H]1N 140145953 RLNIAWBOMPKHQY-WTGRHJARSA-N 481.503 3.783 0 1 JHAF Cc1cc(C)c2c(N)c(C(=O)NCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1 169327104 KGFRNHHUAVUXQB-UHFFFAOYSA-N 459.015 3.862 0 1 JHAF COc1cc([C@@H]2CCN(C)C[C@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1 203594636 UCTWYFYOCSCLBN-WMZHIEFXSA-N 459.550 3.937 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2O[C@@H](c4ccc(C(F)(F)F)cc4)C[C@@H]2C)C3=O)cn1 221499016 JZRKRVXTGGLLQH-ITEAAPOESA-N 486.494 3.983 0 1 JHAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@@H]3C[C@H]2OC(=O)c2ccc(C(F)(F)F)cc2)cc1 253928451 ITGLOEUDWRNRTM-XUVXKRRUSA-N 467.465 3.655 0 1 JHAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc(F)cnc3[nH]2)CC1 586926734 UNBSOTVYOKVQPL-UHFFFAOYSA-N 460.531 3.937 0 1 JHAF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587198893 VBNSYLKFYCBWBL-UHFFFAOYSA-N 486.594 3.931 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)CNC(=O)c3ccccc3)c(=O)c3ccccc23)c(O)c1 587666805 FONRNLKKNTYZFK-UHFFFAOYSA-N 470.529 3.686 0 1 JHAF COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587760855 MIITYPBTXOGGGT-BGJPBQGDSA-N 489.341 3.528 0 1 JHAF CCOc1nc(N2CCOCC2)sc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587849565 AXIYRWYFHQGNGB-BZNIZROVSA-N 456.381 3.904 0 1 JHAF CCN(CC)C(=O)C[C@@H]1c2[nH]c(=Nc3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356315400 WEXONJUQFVHPIR-BPSUIPMCSA-N 471.667 3.983 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1Cl)CC31CN(C(=O)C2CC2)C1 95796479 CZCWAHPUBYSOTP-JOCHJYFZSA-N 465.981 3.869 0 3 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)CC(c1ccccc1)c1ccccc1 206017446 WEUYAERYYGFOGN-DEOSSOPVSA-N 468.600 3.766 0 3 JHAF CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 765344 MHMZSHPDNWUKDB-OAQYLSRUSA-N 470.614 3.569 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153976 KTIBORXRSCLGBM-JFJYTDJESA-N 473.932 3.707 0 1 JHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCC(C)(C)CO 4216570 HXHHUJPZZZGOEY-WOJBJXKFSA-N 450.576 3.861 0 1 JHAF Cc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCCCCC3)c(=O)c2c1 6181313 FHSOYMXWSPWDTF-UHFFFAOYSA-N 453.564 3.678 0 1 JHAF CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2C(=O)C3(CC3)c3ccccc32)CC1 27902084 MAEFVDDMOZESKZ-UHFFFAOYSA-N 461.606 3.989 0 1 JHAF C[C@@]1(C(=O)NCCc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)C3=N)cc2)CC=CCC1 28014759 BCSPPBLYKMKIJF-RUZDIDTESA-N 472.655 3.665 0 1 JHAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)C[C@@H]3C)ccc2s1 28096235 ZCBIVSSLVLQVAM-PZJWPPBQSA-N 482.650 3.606 0 1 JHAF Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OC[C@@H](O)CNC(=O)CO 36478603 PJLPVBWBZXNRJL-FQEVSTJZSA-N 487.662 3.852 0 1 JHAF NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1csc2ccccc12 43021470 QQLFJKPTAVDLCF-UHFFFAOYSA-N 477.571 3.789 0 1 JHAF CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(OC)cc2OC)ncc1Br 45288306 BXFAKQVJYQDGLP-UHFFFAOYSA-N 494.371 3.652 0 1 JHAF CN(C)CCCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086163 XGNGIOOIIVPIQZ-FQEVSTJZSA-N 471.579 3.603 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 82193907 MGIPDRQPRLECSB-SEWHZJJESA-N 466.578 3.515 0 1 JHAF CC(C)COC(=O)CNC(=O)[C@@H](Cc1ccccc1)CN1CCC(c2cccc(O)c2)CC1 95613205 FOMXWLMRNKMHNU-DEOSSOPVSA-N 452.595 3.746 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccnc1)O2 95725857 OOSJLFQXFIXIOO-DYLHXGEVSA-N 490.604 3.504 0 1 JHAF O=C1C[C@H](c2ccc(Cl)cc2)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 96938060 LTFWXVXAFGXSFI-LJQANCHMSA-N 451.876 3.981 0 1 JHAF COc1cc([C@H]2NC(=O)N=C(C)[C@H]2C(=O)O)ccc1OCCOc1cc(C)nc2ccccc12 169720009 COGQMHZMBKQAIC-DHIUTWEWSA-N 463.490 3.936 0 1 JHAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc5scnc5c4)o3)cc2Cl)CS1(=O)=O 208956920 NFXILRMLYYFVFN-SFHVURJKSA-N 495.011 3.533 0 1 JHAF Cc1nn(-c2ccnn2C)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 220221052 KQIUBFKRUFVQEI-OAQYLSRUSA-N 472.940 3.977 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3C[C@H]4CN(C)C[C@@H]4C3)cc2)n1 220703561 CBTSWOIZJPAPMH-JBJBFBLISA-N 464.614 3.624 0 1 JHAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cccc(Cl)c3[nH]2)c1 586943466 AQMFGLMNLDGBRI-UHFFFAOYSA-N 467.378 3.828 0 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3.995 0 1 JHAF COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC2CC2)c1 66066297 SYAMZQQTGVDMEF-UHFFFAOYSA-N 490.604 3.606 0 1 JHAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)c1ccccc1 71294982 OONWKIZEPPIBRI-LJAQVGFWSA-N 496.519 3.709 0 1 JHAF CC[C@@H](C)[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO 82061046 ZVPNLHVJBFMBKX-LUPFDQBXSA-N 460.574 3.663 0 1 JHAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCC3CCCCC3)c2cc1OC 82119573 NWSBBPSQALYQKS-UHFFFAOYSA-N 463.586 3.756 0 1 JHAF O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCCNC2)CNC3=O)ccn1)c1ccc(C(F)(F)F)cc1 82158178 NMFTXZYZNCQGNR-HSZRJFAPSA-N 469.467 3.712 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 82180836 AROKEXHFENAADV-IEIRFRATSA-N 486.657 3.713 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC 82211678 IRYAIDXEVPSDCL-FABLYQSXSA-N 458.599 3.853 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)NC[C@@H]1C 95693821 HNVRJEXAKGMODG-CKJXQJPGSA-N 482.606 3.642 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1 95728828 FWDOTTFHGVTPPA-FCFCCLFYSA-N 477.605 3.731 0 1 JHAF CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(CC(F)(F)F)CC2)c(=O)n4C)cn1 118529281 WAMJHIPLMJJLBJ-UHFFFAOYSA-N 485.514 3.610 0 1 JHAF COc1cc(NC(=O)/C=C\c2cc(F)cc(F)c2F)cc(OCCN2CCC3(CC2)OCCO3)c1 206903128 MSWXWGMMTRZXSX-IHWYPQMZSA-N 492.494 3.982 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587183096 AQAUSKKVYQHOII-UHFFFAOYSA-N 461.712 3.738 0 1 JHAF COc1cc2c3c(c1)O[C@](Cn1c(=O)c(=O)n(C)c4ccccc41)(c1ccc4c(c1)CCC4)[C@@H](C2)C3=O 587436046 MRTJSUJZJPVFBA-SMSORMJASA-N 494.547 3.541 0 1 JHAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C2=O 587455440 MOKGGSQQQZKCLK-LCNHYTBDSA-N 490.464 3.626 0 1 JHAF CCN(CC)C(=O)CN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769085 NAGJLMDDOJTKIP-QKFKETGDSA-N 474.374 3.581 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(CO)cc12 587824989 FDRBTJDJONTZMB-JNDILOIQSA-N 484.321 3.862 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H]([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)COC1(C)C 962638880 NUNPOPDMZQBJGM-OAGGEKHMSA-N 460.449 3.597 0 1 JHAF COc1cc2c(cc1OC)C1(CCOCC1)CN[C@@H]2c1ccc(OCCN2CCCC2)c(OC)c1 963188671 KQHSCWKQBIPTDD-HHHXNRCGSA-N 482.621 3.928 0 1 JHAF CCOc1ccc2c(c1)sc1nc(C(=O)NCc3cn(Cc4ccc(OC)c(OC)c4)nn3)cn12 1772634715 SSAPXKTXVQCQMD-UHFFFAOYSA-N 492.561 3.535 0 1 JHAF Cc1ccc(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-c3cccnn3)ccc2F)c(-n2nccn2)c1 1772639372 OAHUTLZBMNCBFN-WIYYLYMNSA-N 472.524 3.644 0 1 JHAF CN(C)CCCOc1ccc(-c2cc3c(cc2F)ncc2c3n([C@@H]3CCCOC3)c(=O)n2C)cn1 1772644586 MIWJHOLSRSWLAK-GOSISDBHSA-N 479.556 3.771 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@@H](NCc2ccc(OC(F)(F)F)cc2)C[C@H]1O 2356287091 CIMYALHJDWJWEK-BAMDZGJYSA-N 491.485 3.872 0 1 JHAF CN(C)c1ccc(NC(=S)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)cc1 2356297971 HNCDRTRQCOTVOZ-NOTUOJBMSA-N 492.737 3.572 0 1 JHAF CC1=C(CO)C(=O)O[C@@H]([C@@]2(C)O[C@]34CC[C@H]2[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@@H](O)CC(=O)[C@@]32C)C1 2356429397 SYAAPYCBHNSHLM-ATAHAMBESA-N 470.606 3.641 0 1 JHAF O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1-c1ccc(-c2ccccc2)cc1 2356841823 MIFPFSUVYGTCDA-LWSSLDFYSA-N 469.501 3.963 0 1 JHAF O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 8398333 RCQXLDQDNHSYCK-BCVXXJDWSA-N 474.601 3.742 0 3 JHAF COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 61928250 QFZMHFOHLYNXIX-OAQYLSRUSA-N 455.536 3.529 0 3 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCOCCO 4152093 FJVDEQKJSDTZRG-XNMGPUDCSA-N 474.557 3.969 0 1 JHAF CCCc1nc(C)n2nc(COC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13737997 ZOVKMWMKOPWGFN-UHFFFAOYSA-N 454.538 3.970 0 1 JHAF COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OC[C@@H](O)CO 43123447 MMVYJGYLHCYZFK-INIZCTEOSA-N 482.480 3.746 0 1 JHAF Cn1ncc2c3c(CCN4CCC(NCc5cc6c(cn5)OCCO6)CC4)c(Cl)cnc3ccc21 45229112 IFZMFGQKQQOBFJ-UHFFFAOYSA-N 493.011 3.738 0 1 JHAF Cc1cccc2cccc(CC(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)OCc3ccccc3)c12 58582108 KAFNXHZVLAJBMX-NRFANRHFSA-N 463.486 3.573 0 1 JHAF COC(=O)[C@@H]1CCCN1C(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 82073553 ACXIWRKNOMSXAN-FQEVSTJZSA-N 494.573 3.977 0 1 JHAF COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82125473 PCWCBJALIZVSAS-IBGZPJMESA-N 455.603 3.693 0 1 JHAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197263 ZYDWRVOMGVSKMQ-XZOQPEGZSA-N 456.583 3.835 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(Cc2nccs2)CC1 95793854 KRDXMVNYDZYYQN-JOCHJYFZSA-N 494.661 3.853 0 1 JHAF CCC(=O)N[C@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2cccc(OC)c2)cc1 95864555 TWFLBCPNUFYLDA-BONDPLATSA-N 453.579 3.887 0 1 JHAF COc1ccccc1-c1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1ccccc1OC)[C@H](CO)N2 95878348 OXSSSMCRCDJBSX-NHZRIVAWSA-N 480.586 3.909 0 1 JHAF O=C1N(Cc2cccc(-n3ccnn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173084 XVGFXAQGBMEMLN-UHFFFAOYSA-N 453.550 3.620 0 1 JHAF CCCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 103301328 ZLXUTOISDSTFOH-UHFFFAOYSA-N 479.602 3.884 0 1 JHAF Cc1nn(C2CCOCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4C[C@H](C)O[C@H](C)C4)CC3)cc12 114712621 IGHPKPXKULGYLF-AMBYYYRHSA-N 460.644 3.908 0 1 JHAF CN(C)CCNC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C 146592534 RICSGEKTDWRRFD-UHFFFAOYSA-N 457.582 3.789 0 1 JHAF CO[C@@H]1CCC[C@@H](N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)C1 148417567 XLYOTFRFKXTPLE-CEXWTWQISA-N 466.550 3.653 0 1 JHAF Nc1nccc(Oc2ccc(NS(=O)(=O)CC(=O)Nc3ccc(F)cc3)cc2F)c1Cl 169333329 QOUOYNURHVCWJS-UHFFFAOYSA-N 468.869 3.768 0 1 JHAF CCOC(=O)COc1c(Cl)cc([C@@H]2NC(=S)N=C(c3ccccc3)[C@@H]2C(C)=O)cc1OC 169689898 GTLGKPCIJYQREE-FPOVZHCZSA-N 474.966 3.914 0 1 JHAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CC1 169699410 LFSINWPISNIWOR-MISXGVKJSA-N 464.517 3.979 0 1 JHAF Nc1sc(-c2cc(F)ccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CC[C@H](N)[C@H](F)CC1 209925182 MKYDHFFLAJHWFT-CVEARBPZSA-N 491.543 3.720 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1 225940982 QHYIYIVWHBQJLT-QFBILLFUSA-N 486.466 3.986 0 1 JHAF CN(C)C(=O)CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261103296 GXRRIZYXGPLXKK-AQYVVDRMSA-N 455.643 3.734 0 1 JHAF CNS(=O)(=O)c1cc(-c2nc3cc(Br)c(OCCC(C)C)cc3[nH]2)n(C)c1 586947339 MKSSHURJFVRJEP-UHFFFAOYSA-N 455.378 3.664 0 1 JHAF Cc1cc(I)cc(-c2ccc3c(O)nc(O)nc3n2)c1NC(=O)C(F)(F)F 587369447 IEZHNBRWYDUIFS-UHFFFAOYSA-N 490.179 3.517 0 1 JHAF C[C@]1(c2ccc(O)c(NS(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369883 QVWVAGGCAQMIQL-JTHBVZDNSA-N 457.479 3.883 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)cc1)([C@H](C)N1C(=O)CCC1=O)O2 587371183 JDZFIZOLSCJHDP-WHEQGISXSA-N 457.324 3.738 0 1 JHAF CCOC(=O)/C=C1/SCC(=O)N1Cc1cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587413690 IPLPTBOZRGONNF-BBZDMTTGSA-N 496.585 3.946 0 1 JHAF COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572439 PLXJLZCGBUYYPY-GJZUVCINSA-N 477.469 3.582 0 1 JHAF COc1cccc(Nc2nnc(SCC(=O)n3ncc4ccc(Cl)cc4c3=O)s2)c1 587653317 FPZVDQJGBVTCLS-UHFFFAOYSA-N 459.940 4.086 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nn(C)cc2I)N1 587735427 WGZNQJLVOHEXMN-GLEZIHRCSA-N 464.120 3.724 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCC(=O)N2CCC(O)CC2)N1 587772157 XWFAWYBCPQDNKL-PSLXWICFSA-N 477.374 3.574 0 1 JHAF COC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810078 WFUPUIBCNMXTMO-YTEVENLXSA-N 482.346 3.955 0 1 JHAF COc1nccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c12 587953118 FAKPAJRBYHKAAB-SFTDATJTSA-N 489.484 3.792 0 1 JHAF COc1ccccc1[C@H]1CN(C(=O)c2cccc(Nc3cc(C)nc(C)n3)c2)CCN1C(C)=O 618016979 ZHTNVIXNABPHFB-HSZRJFAPSA-N 459.550 3.891 0 1 JHAF COc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)NCC(=O)COc2c(C)cccc2C)C1 621477664 GXLLQDDBHNKPTM-SFHVURJKSA-N 472.969 3.582 0 1 JHAF Cn1nnnc1COc1ccc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962649195 ZOCJDVYVRYTAHX-HOFKKMOUSA-N 452.562 3.625 0 1 JHAF CCOC(=O)CC[C@@]1(c2sccc2Br)N[C@H](C(=O)O)Cc2cccc(F)c21 962901891 UOQVSEJXBLZYAW-IFXJQAMLSA-N 456.333 3.836 0 1 JHAF O=c1ccc2ccc(OCCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1 1857578665 SIYQJASJJQNTRP-UHFFFAOYSA-N 459.458 3.929 0 1 JHAF COC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(C)ccc3c1-c1cncnc1)c1ccccc12 1857580810 ZZZOKDMAKWPSMB-UHFFFAOYSA-N 465.513 3.867 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2nc(C)cs2)cc1 1857585995 RBARFGFUXFEPKB-FQEVSTJZSA-N 454.577 3.770 0 1 JHAF CCCCOc1nc(Br)c[nH]c1=NS(=O)(=O)c1cccc(Cl)c1Cl 1857758748 ZKWAJRIRPLTVFQ-UHFFFAOYSA-N 455.161 3.948 0 1 JHAF CO[C@H]1C[C@@H](C)Cc2cc(O)cc(c2)NC(=O)C(C)=CCC[C@@H](OC)[C@H](O)C(C)=C[C@@H](C)[C@H]1O 2356506765 JUHXUUXMSBXUJZ-MYKURZDCSA-N 475.626 3.974 0 1 JHAF CCN(CC)CCN1C(=O)C(=O)[C@@H](C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(F)cc1 1843938 HWZHSJQJRANRHN-YADHBBJMSA-N 466.509 3.874 0 1 JHAF CCCCc1nc(-c2cnc[n+]([O-])c2)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13742407 QUMJUXXMOUAZJS-UHFFFAOYSA-N 452.522 3.817 0 1 JHAF CC(C)[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 26970852 KYEMJWAZJLHACI-ONTIZHBOSA-N 468.598 3.812 0 1 JHAF C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2F)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F 27308087 WRRGTDJOURGHIJ-XUSGNXJCSA-N 498.383 3.697 0 1 JHAF CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2ccco2)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O 45367940 BQEHUUTVQJFYQY-UHFFFAOYSA-N 498.440 3.504 0 1 JHAF CCCCc1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1 50714510 OUTDLTPCQIFKIW-VQTJNVASSA-N 479.625 3.682 0 1 JHAF biogenic 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@]12C 62236578 HJIKODJJEORHMZ-GWJVEQNCSA-N 494.713 3.780 0 1 JHAF in-man COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72176798 ZNLCRBCFRLCIFE-UHFFFAOYSA-N 477.956 3.865 0 1 JHAF CN1CCC[C@@H]1COC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072362 LWJYHYRMGBXKDV-CQSZACIVSA-N 479.377 3.746 0 1 JHAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc3n2CCCO)cc1Cl 82191241 GNBXLZGQKJENMN-FQEVSTJZSA-N 471.989 3.754 0 1 JHAF Cc1ncsc1CCn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204921 FUOJXECUDKIMIE-NRFANRHFSA-N 473.602 3.667 0 1 JHAF Cc1ccc(NC(=O)N2CCN(C[C@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)cc1 84689876 AVKDUSUJEUTFIB-DEOSSOPVSA-N 473.573 3.815 0 1 JHAF CC(C)C(=O)c1ccc(N2[C@H]3CC[C@@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCC4CC4)c2)C3)nc1 95562570 DEZXHSQOWQWVKJ-FRIKZZABSA-N 489.620 3.771 0 1 JHAF Cc1c(C)c2ccc(OCC(=O)NN3C(=O)CS[C@H]3c3ccc(Cl)cc3)cc2oc1=O 95574517 UHCCZPGBSGRGMK-NRFANRHFSA-N 458.923 3.747 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc(F)cc1)CC31CN(C(=O)NC(C)C)C1 95662456 LYHJYSCMOBCJFS-QFIPXVFZSA-N 466.557 3.536 0 1 JHAF O=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95677371 QIJBHKKZJCMHEO-ZLNRFVROSA-N 469.973 3.643 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95701393 JGNQIWALOVNPJK-IMWIBFENSA-N 462.656 3.754 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@H]1CO 95905852 AEFADZCEQYXFMC-ZLNRFVROSA-N 469.973 3.643 0 1 JHAF O=C(O)CN(CCO)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114710889 CLXHPZPUQZOQAS-ZBYYUNFXSA-N 482.625 3.561 0 1 JHAF O=C(Nc1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)nc1F)c1nnc(Nc2ccc(F)c(F)c2)o1 116600970 KUSSHJJSYMTSPN-KLPPZKSPSA-N 477.399 3.900 0 1 JHAF NCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccccc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O 118677755 JXZVSZVNYLMQLR-OQUSNNNWSA-N 496.655 3.556 0 1 JHAF O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)C(=O)c1cc(Cc2ccc(O)cc2)n2ccccc12 168382485 YDSNGCAFYIQMNI-UHFFFAOYSA-N 456.285 3.997 0 1 JHAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)[C@@H]1CC[C@@H]2[C@H]2C[C@H]21 169303492 FRZNUZUVDOGPJZ-NENAYYCWSA-N 475.555 3.885 0 1 JHAF CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H](O)O[C@@H](C3=CC(=O)O[C@H]3O)C[C@H]21 238774171 YKDMAPXQYQSVFF-AVRTZGBJSA-N 476.610 3.714 0 1 JHAF O=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 253669436 FRZNUZUVDOGPJZ-CSCWZEDUSA-N 475.555 3.885 0 1 JHAF CN1CCC[C@@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 299884046 SKSQPSVZSALVIJ-RTWAWAEBSA-N 464.591 3.865 0 1 JHAF COC(=O)c1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2c1OC 586944278 JERKJVHDDFLSFU-UHFFFAOYSA-N 493.541 3.706 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(Cl)ncnc4[nH]2)cn3C2CC2)CC1 587172965 OOKTVUDPKHEVLL-UHFFFAOYSA-N 467.936 3.604 0 1 JHAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)cc(C(=O)O)c3[nH]2)CCC(=O)CC1 587236053 WYSMJAFKYPEFON-UHFFFAOYSA-N 452.305 3.887 0 1 JHAF COC(CNC(=O)c1[nH]c(C)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C)OC 587587143 FVGTUNUKTYRFAE-LVXARBLLSA-N 480.517 3.563 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(-c3cccnc3Cl)c(=O)nc2O)N1 587702772 FKGMPRFYHGKAOP-FVINQWEUSA-N 479.737 3.686 0 1 JHAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587770768 UIEWNBUWFAUGDM-RNODOKPDSA-N 473.383 3.948 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(S(=O)(=O)c3cccs3)CC2)N1 587842001 SSTVWWOQRHEDBD-GFCCVEGCSA-N 459.406 3.864 0 1 JHAF O=C1CCCC[C@H]2[C@@H](C[C@@H](Cc3ccccc3)N2C(=O)c2cccc(CN3CCCC3=O)c2)N1 618016928 KMUZPCXATAYLJP-SDHSZQHLSA-N 459.590 3.694 0 1 JHAF O=C(N[C@@H]1C[C@@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2sccc21)c1ccco1 962967875 CENJCRJTUSHJFM-LKBUQDJMSA-N 464.877 3.990 0 1 JHAF COc1cc2c(cc1OC)[C@@]([C@H](N)C(C)C)(C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963138798 JWESUVQTMBYFOZ-IFMALSPDSA-N 451.489 3.725 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]1C(F)(F)F)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963233152 TVGIHYOIBYKNKC-KGVIQGDOSA-N 465.472 3.991 0 1 JHAF CN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncc(F)c1 1772608972 DLWOWJBKCFAFBM-UHFFFAOYSA-N 450.392 3.862 0 1 JHAF COCCOCCNC(=O)c1csc(-c2cnc3[nH]c(COc4ccccc4)nc3c2)c1 1857573054 FUHUDOLOHUNNKR-UHFFFAOYSA-N 452.536 3.658 0 1 JHAF COc1cc(C2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2 1911582537 GKUJIBVNBLOCAX-UHFFFAOYSA-N 474.565 3.734 0 1 JHAF COc1ccc([C@@H]2[C@H](C(=O)NC[C@H]3CCCN4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 2356761958 OILQJUJLILEBSB-XTKIHQQCSA-N 461.606 3.986 0 1 JHAF COc1cc(OC)cc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)n3[nH]2)c1 103868383 FMZRWDCCZGUZMR-UHFFFAOYSA-N 454.527 3.821 0 3 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCc1ccc(OC)c(OC)c1)CC(C)(C)O2 771242 LJIJRRAWDSOLGL-FPOVZHCZSA-N 456.583 3.639 0 1 JHAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 772079 AWNQWBSJGKTPHZ-PZJWPPBQSA-N 466.340 3.673 0 1 JHAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cn1)c1ccc2ccnc(N)c2c1 13444920 XXTXUHLENHDFKQ-HYARGMPZSA-N 477.521 3.866 0 1 JHAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 13783600 CNSUXOYAIZBGRY-BOYFPVDCSA-N 472.578 3.948 0 1 JHAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15954934 CZVMUVJLJLKJRC-JBEBIEQOSA-N 484.478 3.927 0 1 JHAF biogenic CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCSCC)cc2)cc1 26944970 QNIGVQIVSNZSCJ-LJFQJDCTSA-N 457.596 3.507 0 1 JHAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCc4c(N)cccc43)C(F)(F)F)cc12 35850223 PLZSQYPZYXBNFP-DMZKTXOQSA-N 461.440 3.821 0 1 JHAF Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C1CC1 73200586 XOVWMHBRRJXFFE-UHFFFAOYSA-N 489.598 3.593 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3ccccc3)n2)CC1 82133851 UWOVARSHIISSRY-UHFFFAOYSA-N 483.494 3.761 0 1 JHAF CCOc1ccc(CCNc2ncc(C(=O)NCCOC)c(-c3ccc(F)cc3)n2)cc1OC 82141656 SLKAHGQEMDOIKT-UHFFFAOYSA-N 468.529 3.721 0 1 JHAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2ccccc2F)C1 82151770 WFSOQUGIEQGANK-IEBWSBKVSA-N 453.562 3.602 0 1 JHAF CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCSC)OCC 82220441 OPKAMLQAZCVDBD-PMACEKPBSA-N 492.619 3.688 0 1 JHAF Cc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1 84706183 UGXHPLJCSWLUIK-UHFFFAOYSA-N 457.549 3.514 0 1 JHAF C[C@H](CCC(=O)N[C@H](CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95584355 AJRMYQPBZONDNK-GCHQISOYSA-N 490.685 3.867 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C 95687935 DTJOUIKKOASISL-RRQZXNHTSA-N 499.652 3.948 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccc(F)cc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95692650 DLQPGZNWCDDUSB-GGUMNFRJSA-N 499.583 3.821 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1ccncc1 95701220 PLEKMPAXHSMPRR-WZOHSFFVSA-N 485.650 3.550 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)CC1CC1 95754647 AIHAJDLDDMXWEZ-MHPIHPPYSA-N 471.642 3.767 0 1 JHAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95797733 OJZQUYYEWYHBHO-XMZAYOKVSA-N 459.590 3.870 0 1 JHAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@@H]34)cc2)cc1 95877095 GNCMCFQFNIRUHR-GKRYNVPLSA-N 471.601 3.751 0 1 JHAF O=C1[C@H]2[C@@H]3CC[C@@H]([C@H]4C[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100679259 FRZNUZUVDOGPJZ-UKIRVEGOSA-N 475.555 3.885 0 1 JHAF CCCCN(C)CCCCNC(=O)c1cc([123I])c(NC(C)=O)cc1OC 101422793 SSZFGJAQGRGINE-BMILMZPDSA-N 471.373 3.500 0 1 JHAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(Nc2ccc(CN3CCOCC3)cn2)c1 114348002 AOLZRAWEDMEAQY-GOSISDBHSA-N 483.576 3.873 0 1 JHAF CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C(=O)NC)c(C)s3)nc21 169122561 LOSVDEFLQITEHU-UHFFFAOYSA-N 492.609 3.578 0 1 JHAF COc1cc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccc(F)cc2)cc(OC)c1OC 169303176 ZZVJXULAXIUEGR-SEJPIABJSA-N 485.556 3.606 0 1 JHAF Cc1noc(C)c1C(=O)NC[C@H]1CN(c2ccc(CNC(=O)c3ccc(Cl)s3)cc2)C(=O)O1 169685208 XXLCRPICIKPFCY-INIZCTEOSA-N 488.953 3.692 0 1 JHAF C[C@H](NC(=O)c1ccnnc1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709612 DPWQWJVDZVAYGG-HRAATJIYSA-N 469.492 3.664 0 1 JHAF C[C@@H]1CN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)C[C@@H](C)N1C 222326865 RJSJBRCEEVYVRF-HUUCEWRRSA-N 478.988 3.920 0 1 JHAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 253896406 MJYGWZVRAODBCA-GDHSQPOBSA-N 485.550 3.827 0 1 JHAF CC(=O)NC1=NN(C(C)=O)[C@]2(C[C@@H](c3ccccc3)N(C(C)=O)[C@@H](c3ccccc3)C2)S1 299847658 LVZAOWALJDKAHP-FIDNPTQWSA-N 450.564 3.810 0 1 JHAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Cl)cc(F)c3[nH]2)c1 586944034 NDMRUOMEVWFQKE-UHFFFAOYSA-N 485.368 3.967 0 1 JHAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 586945343 DMSQSDHDJIHWKI-UHFFFAOYSA-N 452.252 3.962 0 1 JHAF COC(=O)c1ccc(Oc2ccc3nc(-c4ccc5c(c4N)CCN(S(C)(=O)=O)C5)[nH]c3c2)cc1 586954456 BPGGNGPZNYXRRP-UHFFFAOYSA-N 492.557 3.709 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(I)c(O)c(Br)n1)O2 587385892 GVPJRYNRIZIIKV-LBPRGKRZSA-N 475.080 3.751 0 1 JHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587598205 XGTNUCBHIAFCSN-HXTCGTOKSA-N 495.528 3.913 0 1 JHAF CCOC(=O)[C@@]1(c2ccc3c(c2)OCCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587835238 OMYSUYOLGPCJMG-GTJPDFRWSA-N 450.304 3.700 0 1 JHAF CCOC(=O)C1=C[C@H](COc2ccc(Cl)cc2[C@H]2NCCc3cnc4c(OC)cccc4c32)ON1 963038381 SFNKCOCFNSFABI-CRICUBBOSA-N 495.963 3.861 0 1 JHAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCCCC4)cc3)c(F)c2)C(=O)O1 1857554250 CYWAKDFTJYUYQL-CGIBVWHJSA-N 465.525 3.980 0 1 JHAF CC1(C)O[C@H]2O[C@H](CNCCCCCCCN=c3c4c([nH]c5ccccc35)CCCC4)[C@H](O)[C@H]2O1 1857764951 WDIAVAHFUXIEBO-INVSNAKLSA-N 483.653 3.725 0 1 JHAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(=O)C=C(C)C)(C1)[C@H]23 2356593755 VYYBPXAJIJHIAS-QPZYUTNRSA-N 452.551 3.639 0 1 JHAF CC(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356715065 PBANUTGLRFPOSU-HOQLFMGKSA-N 450.660 3.560 0 1 JHAF COCCCN1C(=O)[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N(C)C)=C1C 61920985 YVGHNMWUYUTSLV-HSZRJFAPSA-N 477.605 3.530 0 3 JHAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 61927843 LOGSQHVCLDFIPY-VWLOTQADSA-N 456.608 3.640 0 3 JHAF CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2 199205858 MEKJNSPFOIIJCK-IBVKSMDESA-N 450.535 3.870 0 3 JHAF O=C(C(=O)N1CCC(CNS(=O)(=O)c2ccc3ccccc3c2)CC1)c1cc2ccccc2o1 199718723 BGLHOYPITSHKPK-UHFFFAOYSA-N 476.554 3.986 0 3 JHAF Cc1ccc(-c2nnc(CCCCCCCCc3nnc(-c4ccc(C)cc4O)n3N)n2N)c(O)c1 1855844 ILKWWSXKTOMSJF-UHFFFAOYSA-N 490.612 3.785 0 1 JHAF O=c1n(CCCCn2c(=O)n(C[C@@H]3CS3)c3ccccc32)c2ccccc2n1C[C@@H]1CS1 5845080 SCZLLUZRTMKFMB-QZTJIDSGSA-N 466.632 3.631 0 1 JHAF CCc1ccc(CNC(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(C(=O)N4CCCC4)cc32)cc1 8610807 HPKMORZWWWMLAR-DEOSSOPVSA-N 474.605 3.507 0 1 JHAF C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(C)C1=O 13587628 FPHRWTAZSYIACK-ODCWNRFASA-N 491.494 3.828 0 1 JHAF Cc1cc(Cl)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 13726075 LKUCDSDYBXYXRP-NRFANRHFSA-N 469.925 3.881 0 1 JHAF COc1cc(CC[C@H](C[C@H](CCc2cc(OC)c(O)c(OC)c2)OC(C)=O)OC(C)=O)ccc1O 15113787 WMROZLOCVPCLGP-RTWAWAEBSA-N 490.549 3.943 0 1 JHAF biogenic,in-vitro CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCc3ccccc3)cc2)cc1 26938588 OVCNOIHPNADPMG-AQOFXNMISA-N 473.573 3.997 0 1 JHAF Cc1cccc(NC(=O)N[C@H]2N=C(c3ncc[nH]3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 27656687 DTHSYMUBBFRCQB-HSZRJFAPSA-N 472.549 3.665 0 1 JHAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5ccccc5n4)CC3)CN(C)[C@@H]1C2 28950335 LVHUMTFXKYMKOO-JQYIIUTOSA-N 470.617 3.627 0 1 JHAF COC(=O)[C@@H]1C[C@H](O[C@H]2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 29130816 QFGJOBZLFYQWNI-JWEQYJHFSA-N 474.550 3.980 0 1 JHAF in-vivo COc1ccccc1CC(=O)N1C[C@@H]2[C@](C(=O)O)(C1)[C@]1(O)CC[C@@]2(c2ccccc2)c2ccccc21 29489236 RJASOSFZMINXTC-YSGRNVAOSA-N 483.564 3.748 0 1 JHAF NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)cs1 40423598 CLBVTZPSHAVOGL-IBGZPJMESA-N 474.608 3.741 0 1 JHAF CN1CC[C@@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@@H](F)C1 40936409 MYBGWENAVMIGMM-JBRSBNLGSA-N 459.512 3.646 0 1 JHAF COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(C)c5ccccc54)cc3F)CC2)on1 72108902 ADKNTTDNSVLWQD-CQSZACIVSA-N 477.496 3.609 0 1 JHAF COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NCCCSC)c1 82220075 WYPIZZVAOLIRDE-IRLDBZIGSA-N 478.655 3.753 0 1 JHAF CCOC(=O)C1=CN(Cc2ccc3c(c2)OCO3)C=C(C(=O)OCC)C1c1ccc(OC)cc1 95598072 JIAXPRFKZAPRRN-UHFFFAOYSA-N 465.502 3.917 0 1 JHAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO 95678179 XCDRDXJNPKYISK-PAXLWEDBSA-N 496.391 3.739 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C 95687244 LLAXLEBVNQPREO-YPBQGGFRSA-N 489.563 3.929 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1 95891793 RGCSSNSWBKVHHN-FRGLQRNOSA-N 498.555 3.767 0 1 JHAF CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)F)c1 101127926 VVCVHUHCUBCBGN-FQEVSTJZSA-N 465.428 3.866 0 1 JHAF COCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c3ccccc3nc-2c1O 101847193 MTTFCMZMADXWOI-UHFFFAOYSA-N 450.520 3.822 0 1 JHAF O=C1N(c2ccccc2)c2nc(CCN3CCCC3)[nH]c(=O)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103201468 YCYXQTJQEMUPNS-URXFXBBRSA-N 476.625 3.671 0 1 JHAF N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cccc(Cl)c2)c2ccc(Oc3ccccc3)cc2)C1 114001857 GCGTVJOAENIZRB-QFIPXVFZSA-N 493.007 3.815 0 1 JHAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCc3ccccc3)CC2)C1 118804500 KBHOMNFCPBQGJK-UHFFFAOYSA-N 496.575 3.547 0 1 JHAF Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 136109013 GPGRMDVWLCPNDV-NWCUEOPASA-N 453.542 3.548 0 1 JHAF CC(=O)C[C@@H]1CC(=O)[C@H](O)CC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C1=O 139726300 JUCPANRNKTTWAB-GEPXZTCASA-N 457.611 3.570 0 1 JHAF COc1cc(OC)cc(N(C[C@H](O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204158927 QECODAPTOHJSRN-OAQYLSRUSA-N 476.581 3.545 0 1 JHAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCCC(N)=O)Cc2ccc(Cl)cc2)c1 205421665 IFUFIGXXAQIMFC-SANMLTNESA-N 470.013 3.785 0 1 JHAF CC1(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CCC(F)(F)CC1 216241063 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3.716 0 1 JHAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cncc(OC)c3[nH]2)cc1 586948102 FZUGJMKSDOLJRN-UHFFFAOYSA-N 484.534 3.850 0 1 JHAF C[C@@]1(c2ccc(O)c(NS(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369881 QVWVAGGCAQMIQL-GGAORHGYSA-N 457.479 3.883 0 1 JHAF O=C(NCCN1CCOCC1)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O 653692152 VQCQVBZWNWRXKJ-UHFFFAOYSA-N 464.543 3.520 0 1 JHAF O=C1Nc2ccc(NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc2/C1=C/c1cnc[nH]1 653905134 DJFVVRAJTMRMJQ-GRSHGNNSSA-N 473.439 3.643 0 1 JHAF COC(=O)[C@@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963070583 VKSDMYXBVUXPSZ-NOMHHCBYSA-N 494.544 3.582 0 1 JHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccc(OC)nc2)C4)c1 1772581999 HUKAIQFUFFERIX-GOSISDBHSA-N 462.575 3.566 0 1 JHAF C[C@@H](O)c1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1 1772610319 PZVXIXLLHVNIBO-VNQPRFMTSA-N 485.539 3.880 0 1 JHAF CC(=O)N[C@@H]1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1 1857602110 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491.632 3.549 0 1 JHAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cc(Cl)c(Cl)c(C(F)(F)F)c3)N2C(=O)[C@@H]2CCCN12 963218848 JOVZJLHJESOUHW-HEHGZKQESA-N 459.255 3.583 0 1 JHAF Cn1cc(-c2ccc3nc(NC(=O)c4ccc(CO)cc4F)cn3n2)c(-c2ccc(F)cc2)n1 1772615080 VXGQYWOGDDEIAH-UHFFFAOYSA-N 460.444 3.820 0 1 JHAF COc1ccc(-c2ccc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3c2)cc1C(N)=O 1772622715 TZMLOLTVHCABPJ-UHFFFAOYSA-N 496.571 3.536 0 1 JHAF COc1ccc(C(=O)CN2C(=O)C(c3cccc(OC)c3)=C(c3ccc(OC)c(OC)c3)C2=O)cc1 1772624457 SEUJMSHLKSFNKK-UHFFFAOYSA-N 487.508 3.884 0 1 JHAF C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2nnc(-n3nccc3CNc3ccccn3)s2)CC1 1857579188 WEEZHTNAVCRTIJ-YLJYHZDGSA-N 480.642 3.642 0 1 JHAF CC(=O)NCCN(Cc1ccccc1)C(=O)c1n[nH]c2c1COc1ccc(Br)cc1-2 1857584345 YQWZYIYSRLNVFH-UHFFFAOYSA-N 469.339 3.510 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)C/C=C/c1ccccc1 61907306 JFHWBBWKLXKONS-HWWNHIDJSA-N 480.508 3.746 0 3 JHAF CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 760224 IYFGYEQVIJXNDM-XZOQPEGZSA-N 463.578 3.736 0 1 JHAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 777038 WHUWVLBKUCKRBN-ISKFKSNPSA-N 470.610 3.838 0 1 JHAF Cc1ccc(Cl)cc1NC(=O)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(C)C 16042625 ONRJMDXYFUPNCX-HYFFOGBASA-N 456.974 3.602 0 1 JHAF biogenic CCCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 26027996 GWGJNFCRDFADLX-UHFFFAOYSA-N 474.318 3.750 0 1 JHAF C[C@H](C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl 26949148 NEBZPOJAJPBLQF-SGTLLEGYSA-N 468.289 3.735 0 1 JHAF COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NC(=O)c1ccccc1)c1cc(=O)c(OC)ccc12 27714617 UMXYWSBGBBCCPV-OPHFCASCSA-N 463.530 3.648 0 1 JHAF O=C(C[C@H]1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc(OC(F)(F)F)cc1 35274943 MPMCKFDENKJOQC-QGZVFWFLSA-N 460.460 3.626 0 1 JHAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccncc4)nc32)c1 40394435 CPCBVGFLWLFBQV-UHFFFAOYSA-N 474.471 3.924 0 1 JHAF Cc1ccc(CNC(=O)Cc2csc(-c3ccc(OCCN4CCOCC4)cc3)n2)cc1 72118358 HKKPNWHNIOWVEC-UHFFFAOYSA-N 451.592 3.688 0 1 JHAF COc1cc2nc(NCCCCNC(=O)c3cc(F)ccc3C)nc(NC[C@@H](C)O)c2cc1OC 82118495 VYUZVSGESDYDIN-MRXNPFEDSA-N 485.560 3.509 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccccc3F)n2)CC1 82150898 KEJHSCWVKYROOQ-WKABAGCOSA-N 479.600 3.752 0 1 JHAF NCc1cccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1 95592630 TWIVYLNQJXOFFE-QHCPKHFHSA-N 484.947 3.945 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO 95675765 DFXHLBQSDWHRLL-ZNLUXHQJSA-N 473.936 3.858 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2F)C[C@H]1C 95687429 DNYQKYAZACSFQD-QJMRKGMQSA-N 471.573 3.790 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 95708687 UFCPYRWCPDLGEX-UMEGOILYSA-N 498.645 3.795 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95708808 CYSFTOBSFRBPOO-XQJRIFSMSA-N 486.616 3.999 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2 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CCN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1 204961939 IROWRFLUIZPNJB-UHFFFAOYSA-N 460.987 3.666 0 1 JHAF FC(F)(F)Cc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1 220679103 MNFNLHWFXSXVRM-UHFFFAOYSA-N 454.425 3.993 0 1 JHAF in-vitro CCOC(=O)c1c(C(=O)OCC)c2cc(N(C)C)ccn2c1C(=O)c1cc(OC)c(OC)c(OC)c1 299819322 AZDUUKJWQAVQNW-UHFFFAOYSA-N 498.532 3.616 0 1 JHAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NC(=O)COc2ccccc2)[C@H]1/C=C/c1ccccc1 299848638 NMXNARSXNSPCMN-PKAXKJGZSA-N 498.579 3.649 0 1 JHAF NC(=O)c1ccccc1OCCCNCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 299868935 STHXBYBOTUFDBJ-UHFFFAOYSA-N 477.586 3.578 0 1 JHAF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)([C@H]1NC(=O)NC(C)=C1C(=O)OC)CC2=O 587485696 QLMSRPZOHQZFOH-JYFHCDHNSA-N 464.518 3.642 0 1 JHAF CCOC(=O)c1nocc1[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586244 JNEIXULJCSLTHS-CPJSRVTESA-N 458.426 3.857 0 1 JHAF Cc1nc(NCCCC(=O)O)sc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612206 KZHVKUXPSWYCTA-MBSDFSHPSA-N 454.504 4.311 0 1 JHAF C[C@H](O)c1ncc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)s1 963058790 AFOSAKKCUFXAFY-ABAMZPJMSA-N 487.578 3.765 0 1 JHAF COc1ccccc1[C@@]1(CNC(C)C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963131665 APTLBJXYEBPVSW-HXOBKFHXSA-N 461.584 3.640 0 1 JHAF CCOC(=O)c1ccc([C@]2(c3ccccc3OC)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963513163 ZHXXFPOBAFUAKO-WXVAWEFUSA-N 461.514 3.777 0 1 JHAF O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)C4CC4)c3)cc1OC2 1772619689 VXEMMTBFSJRDKG-UHFFFAOYSA-N 489.503 3.763 0 1 JHAF Oc1nc(N[C@H]2c3ccccc3C[C@H]2O)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772655019 YHBLANNHKMSAAM-FPDPHYFHSA-N 474.590 3.693 0 1 JHAF C=CC(=O)NCCNc1c(-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)nc[nH]c1=N 1857560821 FVQUOEZXDHJLST-UHFFFAOYSA-N 492.530 3.987 0 1 JHAF CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1 1857574647 NRSBRNRWCATXOT-FQEVSTJZSA-N 485.028 3.695 0 1 JHAF Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1 1857597034 KISMBELUPLJYMH-YUELXQCFSA-N 471.577 3.939 0 1 JHAF COc1cccc(-c2ccc3c(=NC(=O)c4ccc(N5CCN(C)CC5)cc4F)[nH][nH]c3c2)c1F 1857744164 PAQIAXIDZLOADJ-UHFFFAOYSA-N 477.515 3.943 0 1 JHAF COC(=O)c1ccc2c(c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c1cc3ccc(=O)oc3cc1O2 2356836015 KWDXSOJMCGXMFB-RECWDRPOSA-N 460.530 3.639 0 1 JHAF CC(C)CNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 61905409 KREQMBAWFGOVHD-BJKOFHAPSA-N 472.593 3.953 0 3 JHAF CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1 14945151 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475.622 3.919 0 1 JHAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CCCCCC1 101003081 JXGOQNYQLMNKRC-UHFFFAOYSA-N 466.563 3.782 0 1 JHAF COC(=O)c1nc2n(n1)[C@@H](c1cc(OC)ccc1OC)/C(=C(\O)OC1CCCCC1)C(C)=N2 102380351 WIJUPWFMZGWZRG-PMIVHWTLSA-N 456.499 3.896 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 136388504 DGQQSGDPWKERCQ-QJFLRJBQSA-N 470.606 3.784 0 1 JHAF O=C(Nc1ccc(C2=CCN(C(=O)C3CCS(=O)(=O)CC3)CC2)cc1)N1Cc2ccccc2C1 166458767 JIBZCVHEFUJIMW-UHFFFAOYSA-N 479.602 3.675 0 1 JHAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCCCn1ccnc1)C21CC1 168406448 IUJUZLRUQQBJFI-IYWMVGAKSA-N 471.399 3.843 0 1 JHAF O=C1C(=O)N(CCCO)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)c1ccc(Br)cc1 169693126 HACRXUWYOKRPRP-DLBZAZTESA-N 495.167 3.546 0 1 JHAF Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCOCC6)cc5c4)n3c2)cn1 204999940 GGSJKYXMTHZWFU-UHFFFAOYSA-N 461.526 3.805 0 1 JHAF COc1ccc2c(NC(=O)N3[C@H](C(=O)NCc4cccc(Cl)c4F)C[C@@H]4C[C@@H]43)cn(C(N)=O)c2c1 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JHAF COc1cccc(C(=O)c2cn(CC(=O)NCc3ccccc3Cl)c3nc(C)ccc3c2=O)c1 8599184 CJNMDMQZMGARFW-UHFFFAOYSA-N 475.932 3.914 0 1 JHAF C[C@H]1CCCC[C@@H]1N(Cc1ccccc1F)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 12469742 WWIUOXQKYOVTSP-JTSKRJEESA-N 468.616 3.846 0 1 JHAF Cn1cccc1C(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 25208039 PFWYYXNSEUPHGF-OAQYLSRUSA-N 482.462 3.630 0 1 JHAF biogenic COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cccs3)c2=O)cc1 25423218 KDRYNKLKAQABBH-CVEARBPZSA-N 464.547 3.822 0 1 JHAF biogenic CCNc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cs1 28372408 RGNMFHPLISZYLE-FQEVSTJZSA-N 497.571 3.900 0 1 JHAF CCCCN1C(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 28817815 WUTCDIFLPLKLBC-FTJBHMTQSA-N 493.648 3.958 0 1 JHAF CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCC[C@H]2NC(=O)c2ccc(Cl)s2)cc1 28822894 VVPQJSWRDULTGB-ZWKOTPCHSA-N 472.014 3.730 0 1 JHAF COc1cccc(-c2nnc(-c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)[C@H](C)N)c3)o2)c1 40394726 WPRIRISKDLZIEU-ZDUSSCGKSA-N 486.454 3.580 0 1 JHAF O=C(O)c1cc2c3ccccc3n(Cc3ccccc3)c2c(CCN2C(=O)CC[C@H]2C(=O)O)n1 45286177 BKVZXSPLJKXJSG-QFIPXVFZSA-N 457.486 3.554 0 1 JHAF CNCCN[C@@H](C)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 49053422 XEIFZBWMFYSKNU-INIZCTEOSA-N 475.515 3.700 0 1 JHAF O=C(Nc1cccnc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72107337 LETJYZXNYCRDPZ-GIVPXCGWSA-N 473.558 3.847 0 1 JHAF OCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccc(Cl)cc3)cc2)ccc1O 73224091 DICCGZBBBGIPQV-LOSJGSFVSA-N 456.970 3.549 0 1 JHAF COc1cccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)c1OC 82197601 XIZWTPWBEHOXEZ-GOTSBHOMSA-N 492.572 3.846 0 1 JHAF O=C(Nc1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95664713 MXLCRZSSJBTBSI-LSQMVHIFSA-N 463.484 3.835 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1F)O2 95726478 BPFQPMHSEGKASF-PFWWPCKHSA-N 470.545 3.638 0 1 JHAF 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SZRFFADVLDQKQR-DMZKTXOQSA-N 464.331 3.897 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587842900 HCWZJFINSGKRBB-OGTWGDGJSA-N 476.799 3.730 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587844164 MSCACYPGPFTHFR-KSYCPYKJSA-N 476.799 3.730 0 1 JHAF NC[C@]1(C2CC2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962576211 SRXLFLBJYWHEBL-NAKRPHOHSA-N 469.541 3.906 0 1 JHAF COc1cc(O)c(C(=O)C[C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(OC)c1 963551382 NHEZPXZILHFDSM-DCFHFQCYSA-N 477.513 3.539 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1ccnc(C=O)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795852 KPSFTOVJKHUSTF-DEOSSOPVSA-N 469.497 3.750 0 1 JHAF Oc1nc(N2CCCCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2c(C3CC3)nccc2s1 1772598884 LTVWEFSNTXLILH-OAHLLOKOSA-N 451.600 3.886 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@]3(F)CN(c4nc5cc(Cl)ccc5o4)C[C@@]3(F)C2)c1 1772614354 UBIJKRJHZSJILK-ZRZAMGCNSA-N 484.894 3.763 0 1 JHAF COc1cc(-c2cccc(F)c2)ncc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772629217 WCGPLGMOELCZPM-UHFFFAOYSA-N 492.488 3.989 0 1 JHAF Cc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)nc(N(C)C)n1 1772640142 YECNLKWVQKAKPU-UHFFFAOYSA-N 478.641 3.764 0 1 JHAF Cn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1 1857535689 RDFHITQJRDVSMP-UHFFFAOYSA-N 498.513 3.699 0 1 JHAF CCOc1cccc(N=c2[nH]n(C)c3c2Cc2cc(OCC)c(OCC(=O)NC4CC4)cc2-3)c1 1857546463 YRNLXMNJLUPBDY-UHFFFAOYSA-N 462.550 3.612 0 1 JHAF CCCCn1c(COc2ccc(F)c(C(N)=O)c2F)nn(-c2ccc(Br)cc2)c1=O 1857559602 IFBSHJNUBBHVSY-UHFFFAOYSA-N 481.297 3.553 0 1 JHAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@@H]2[C@@H]1O 2356457837 AJROBJGQQXJCKI-GJGFLDDISA-N 470.639 3.702 0 1 JHAF Cc1ccccc1Cn1nc(C)c(NC(=O)C2=CC3=N[C@@H](C(F)F)C[C@H](C(F)F)N3N2)c1C 104012746 DRRAURPZKYIQIE-NVXWUHKLSA-N 464.467 3.569 0 3 JHAF CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCCc2ccccc2)c2cc(C(N)=O)ccc2O1 758488 ZZZXBMVYRHHAKV-UNMCSNQZSA-N 451.567 3.821 0 1 JHAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)NC3CCCCC3)ccc1O2 787783 SOCMKGYZPFKQOQ-LADGPHEKSA-N 469.626 3.722 0 1 JHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4042025 RWMFDZUXFUHKNV-YQHSJXJLSA-N 451.567 3.663 0 1 JHAF CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N3CCC(C(=O)OC)CC3)[C@@H](CC)C2)c1 5415267 ODZPWZHPCJOFHO-ICSRJNTNSA-N 487.597 3.545 0 1 JHAF biogenic CS(=O)(=O)c1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 13586568 NXWSVHVNLWEBAY-DEOSSOPVSA-N 483.678 3.966 0 1 JHAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)Nc1ccc(F)cc1F 13681437 UPSUPPAKQAXJGI-JQVVWYNYSA-N 457.477 3.877 0 1 JHAF CCCCN(CC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746938 XOKJLPGPMYIOAH-OUIFVKKZSA-N 482.577 3.914 0 1 JHAF Cc1noc(C)c1COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccccc3)CCC[C@H]2O)cc1 15672096 ACZCYYSLWBIJRH-DNQXCXABSA-N 478.549 3.658 0 1 JHAF biogenic O[C@H](COc1cccc2ncccc12)CN1CCN([C@H]2c3ccccc3CCc3cccnc32)CC1 22934398 WZZYPMBXBMLWMJ-NGQVCNFZSA-N 480.612 3.875 0 1 JHAF CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 26509265 VKWFIQOEMOOVBX-HJOGWXRNSA-N 483.653 3.599 0 1 JHAF CN1CCC[C@@H](OC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 27987786 FKAFLSFFJLHFQK-ZJSXRUAMSA-N 455.002 3.771 0 1 JHAF Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2cc3c(cc2CO)OCO3)c1Br 28019861 MEXKFSLYKSJPDY-NSCUHMNNSA-N 499.364 3.999 0 1 JHAF Cc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)c(C)c1 28818538 OMEDVXFUGHHYLD-OALUTQOASA-N 465.623 3.745 0 1 JHAF C[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC(C)(C)C 40422115 AGNOSSPYAKPBTN-SJORKVTESA-N 473.536 3.803 0 1 JHAF COCC(=O)Nc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40810851 JAJLWZDMNUGDOB-ZBZNSMLMSA-N 464.305 3.869 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(C(=O)CC2CC2)CC1 95662243 UWFWDYQQOUZRNN-QFIPXVFZSA-N 494.661 3.853 0 1 JHAF O=C(c1ccc(C(=O)N2CCC[C@@H](N3CCCC3)CC2)cc1)N1CCC[C@H](N2CCCC2)CC1 96284340 CZDTWWIDKSJJCN-WMPKNSHKSA-N 466.670 3.868 0 1 JHAF COc1ccc(C[C@H]2CO[C@H](c3ccc(OC(C)=O)c(OC)c3)[C@H]2COC(C)=O)cc1OC 143152579 VZPHBGQRBYHTQG-ZYLNGJIFSA-N 458.507 3.747 0 1 JHAF biogenic,in-vitro COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169365309 WZILIUITEVVBKY-JUPGGGSHSA-N 463.618 3.727 0 1 JHAF COc1cc([C@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 169690236 VQKIVBMPTDHSLX-VXKWHMMOSA-N 490.468 3.911 0 1 JHAF Cc1oncc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1 261156315 PZEYTBINZSVQIU-MGPUTAFESA-N 481.528 3.850 0 1 JHAF CN1CCC[C@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 299875408 CWWIVYKWXPAYMB-SFTDATJTSA-N 494.573 3.697 0 1 JHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299880819 MYDKXYSAOLZLSS-CEWLAPEOSA-N 475.586 3.511 0 1 JHAF CC(C)(C)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 586960030 MLCAVAUVAUNWIH-UHFFFAOYSA-N 466.563 3.802 0 1 JHAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)c2c1)N1CCOCC1 586960586 NHHUVOVTTBLENG-UHFFFAOYSA-N 496.442 3.663 0 1 JHAF CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c(Br)cccc21 587547306 QHVNCBXQQVCJFD-AVRDEDQJSA-N 452.260 3.988 0 1 JHAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(S(=O)(=O)N2CCCCC2)cn1 587661759 SYFHOQCFYSSWAX-UHFFFAOYSA-N 464.522 3.761 0 1 JHAF CCOC(=O)CCC(=O)NC[C@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587755352 NNXAJXOQRVOOLS-ZSEKCTLFSA-N 457.384 3.823 0 1 JHAF CN(C)C(=O)c1cc([C@@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c[nH]1 962641623 PRNKQCMAFVQJGT-YADARESESA-N 487.478 3.700 0 1 JHAF Cc1ccc(S(=O)(=O)N2CC[C@]3(C2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc23)cc1 963176576 ISNYLESWQMYVCQ-AZUAARDMSA-N 488.915 3.556 0 1 JHAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cc3)cs2)CO1 1772634136 OPDKSXUPVRRQFC-DKHZXNSXSA-N 454.524 3.888 0 1 JHAF COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4cccs4)CC3)nc1-2 1772641172 VPTROEDHDNXYHP-UHFFFAOYSA-N 452.580 3.706 0 1 JHAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(CF)c2)c(F)c1 1772644785 TZISAWFKPBMJFJ-JOCHJYFZSA-N 468.504 3.692 0 1 JHAF COc1ccc(F)c(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)n1 1857765251 PUYRUGBORWDDDV-UHFFFAOYSA-N 472.462 3.905 0 1 JHAF COc1cc(C[C@@H]2CO[C@@H](c3ccc(OC(C)=O)c(OC)c3)[C@H]2COC(C)=O)ccc1OC(C)=O 2356428511 NOMOBMZKLQAXFS-SWYRRKHMSA-N 486.517 3.664 0 1 JHAF CC1=C[C@@H]2[C@@]3(C)C[C@@H](C4=C3[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]4(C)O)[C@]23[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]3(C)O 2356484006 GMKDAIKQCOMFGO-JQJOJUPSSA-N 496.644 3.947 0 1 JHAF COc1ccc([C@@H]2OC[C@H](Cc3ccc(OC(C)=O)c(OC)c3)[C@H]2COC(C)=O)cc1OC 2356679395 STHQLLZVDDDCQI-DFIYOIEZSA-N 458.507 3.747 0 1 JHAF COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NC[C@H]3CCCO3)nc21 8602409 ZBRZFDLGEZGKKO-LLVKDONJSA-N 499.039 3.554 0 3 JHAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 789162 PSXSQSVJABUEJS-OEMFJLHTSA-N 497.636 3.639 0 1 JHAF CC[C@@H](C)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 2108828 QHRPVAVMPKDHJT-PVPMGCCUSA-N 460.534 3.945 0 1 JHAF biogenic CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1ccc(F)c(F)c1)O2 14966297 FHZXKDSSEASKFK-NRFANRHFSA-N 469.492 3.652 0 1 JHAF CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)C[C@@H](O)[C@@H](N)CC(C)C 28770009 PZZHBZZBAUAQAV-CXSMSNRLSA-N 461.691 3.663 0 1 JHAF Nc1nccc(-c2ccc3nc([C@H]4COc5ccc(C(=O)NCCc6cccnc6)cc5C4)[nH]c3c2)n1 49088972 BHQSMCUNLNXDTK-OAQYLSRUSA-N 491.555 3.688 0 1 JHAF CC(C)Cn1ncc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1-c1ccncc1 68248246 CWGKSOFDLUEKHW-UHFFFAOYSA-N 458.522 3.835 0 1 JHAF O=S(=O)(c1ccc(Cl)cc1)N1CCC(N[C@@H](c2cnccn2)c2ccc(F)cc2F)CC1 72186328 KKZMNPPREYWZOR-JOCHJYFZSA-N 478.952 3.941 0 1 JHAF CCN(CC)CCCNc1nc(N(C)CCN(C)C(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 82118130 ALNCCPWHXASGHE-UHFFFAOYSA-N 498.628 3.592 0 1 JHAF CCN(CC)CCCNc1nc(NCCCNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 82118663 PTMWKUZFVSMREN-UHFFFAOYSA-N 484.601 3.616 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCOc1ccccc1 82193718 UQBWBWLWOYQWHM-LADGPHEKSA-N 491.613 3.799 0 1 JHAF COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82196827 OEHVRUJLFHTZTA-DHIUTWEWSA-N 462.546 3.837 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)Cc2ccccc2OC)C1 82200447 IFFJFJCNQTZNTJ-GMAHTHKFSA-N 456.558 3.522 0 1 JHAF CCCNC[C@H](CC)CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O 85628449 ZPCOKAFMTVEPNK-NMVJMZGASA-N 478.674 3.944 0 1 JHAF biogenic,in-vitro C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccccn1 95729902 YSAZLHYQJMWLKK-WZOHSFFVSA-N 464.610 3.786 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(F)cc1)CC31CN(C(=O)NC(C)C)C1 95867470 LYHJYSCMOBCJFS-JOCHJYFZSA-N 466.557 3.536 0 1 JHAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873834 SIYYEWYFNKARIB-KYPHJKQUSA-N 481.593 3.501 0 1 JHAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1 95892915 PZXWXIAUASIELU-LMNJBCLMSA-N 472.925 3.536 0 1 JHAF Cc1ccc(OCc2nnc(S)n2N2C(=O)CS[C@@H]2c2c[nH]nc2-c2ccc(F)cc2)cc1 103183268 ZHXQUXJRUZASKO-OAQYLSRUSA-N 482.566 3.894 0 1 JHAF CCc1cc(CCC(=O)c2scc3c2CCC(C)(C)C3)cc(C)c1OC[C@@H](O)CNC(=O)CO 103258601 XZYNYUFRYDQRHD-NRFANRHFSA-N 487.662 3.798 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCc4ccccc4)C[C@H]3C(=O)NC[C@H](C)O)ccc2c1 104634564 LKGASCQFZVGHSK-GQHLQYEBSA-N 490.600 3.635 0 1 JHAF Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c(F)c3)cnc12 148822188 VZRWIHKCPQJCQE-UHFFFAOYSA-N 453.286 3.849 0 1 JHAF CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291369 FQGPUYVMNXDMGB-TVTNDZMWSA-N 464.392 3.756 0 1 JHAF Nc1nccc(Oc2ccc(NC(=O)CS(=O)(=O)Nc3ccc(F)cc3)cc2F)c1Cl 169333307 NKTREGKXUYHZSD-UHFFFAOYSA-N 468.869 3.768 0 1 JHAF Cc1cn2cc(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)nc2s1 169707909 WIVWUSOECZTCMH-UHFFFAOYSA-N 459.535 3.837 0 1 JHAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)N1CCC(O)CC1 220098423 PPIYANXWTVARRS-UHFFFAOYSA-N 495.605 3.644 0 1 JHAF COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(F)c1 223557831 HQSLQGZKDXFBJY-UGSOOPFHSA-N 462.350 3.641 0 1 JHAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NC[C@@H](O)CC 299882878 QLEWKKLNBRLLBR-LVXYXVKQSA-N 451.520 3.513 0 1 JHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(I)cc2[nH]1 587202779 LJKRVOQOAAJHRH-HNNXBMFYSA-N 465.247 3.610 0 1 JHAF COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343838 KTPVHLIJUFVVGR-QYXIYQDXSA-N 471.481 3.811 0 1 JHAF CCOC(=O)C(C(=O)OCC)[C@@H](C)[C@]1(c2ccc(NC(C)=O)cc2)CC(=O)c2cc(C)cc(N)c2O1 587389469 KQRUBBPCSDEXFF-JWIGPWBQSA-N 496.560 3.775 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc1)CC2=O 587485044 JACJMTCQMMGLHC-NBGIEHNGSA-N 487.574 3.853 0 1 JHAF CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)CC(=O)c3ccc4c(c3O1)CCCC4)c(=O)n2C 587517012 ZCTBEVNBJVWKRO-HHHXNRCGSA-N 478.593 3.780 0 1 JHAF CCc1cc(-c2ccc3c(O)nc(O)nc3n2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1 587556693 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CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299876248 FHTXDUSHODAHNA-XBXAHQGSSA-N 494.632 3.808 0 1 JHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cncc(Br)c3[nH]2)c1 586950748 CCTBGXFNUJUISY-UHFFFAOYSA-N 472.162 3.591 0 1 JHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(F)cc(Br)c2[nH]1 586965554 RLTJRMRNTBYHDQ-UHFFFAOYSA-N 450.341 3.921 0 1 JHAF N=c1[nH]c2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)nc-2c(Cl)[nH]1 587087584 LRQVUUOZAAQUQL-PHHAZCNJSA-N 480.787 3.772 0 1 JHAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(S)nc(S)nc4[nH]2)cn3C2CC2)C1 587173174 RTFBPCIXROLGRC-LLVKDONJSA-N 497.625 3.704 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(=O)N(c2ccc(F)cc2)N=C1C(=O)OCC 587473191 YIDGMPYBOTUVPY-XMMPIXPASA-N 454.454 3.544 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806621 KISJBKNHAQVWPW-YTEVENLXSA-N 482.346 3.955 0 1 JHAF CC(=O)c1ccc2c(c1)[C@@](CCC(=O)O)(c1ccccn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630469 RZKKNCLXYFPYAE-DFBJGRDBSA-N 468.506 3.639 0 1 JHAF COc1ccc([C@]2(c3ccccc3CN3CCN(C)CC3)c3ccsc3CCN2C(N)=O)cc1 962715380 RPVXPIXXZXPRMP-MHZLTWQESA-N 476.646 3.733 0 1 JHAF C[C@]1(CSc2nc3n[nH]cc3c(=O)n2-c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731213 QGMIEMPBPKOVAJ-FDDCHVKYSA-N 499.518 3.762 0 1 JHAF COc1ccccc1[C@@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963226091 KHTZRQVQGSRATL-MXVAMOBXSA-N 460.530 3.977 0 1 JHAF CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cn2cncn2)ccc1Oc1ccc(F)cc1F 1772637769 CICQOIXZIQVPTN-UHFFFAOYSA-N 481.459 3.752 0 1 JHAF Cc1nc2sc(C(=O)NCCc3cc(F)c(N4C[C@@H]5CC[C@H](C4)N5)cc3F)c(N)c2cc1F 1857612203 WYIFELZJFYXBGL-OKILXGFUSA-N 475.540 3.517 0 1 JHAF O=C(/C=C/c1ccc(F)cc1F)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 1857615044 LGWFQZRXNZPURX-CSKARUKUSA-N 475.495 3.572 0 1 JHAF CCCCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCC2)cc1 1911585853 VKTCICXDNLJMAP-HSZRJFAPSA-N 452.551 3.905 0 1 JHAF CCN(CC)CCCN1CC(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2129974 XNJQFUPTTZKNPO-KPURRNSFSA-N 488.632 3.940 0 1 JHAF biogenic CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4cccs4)[C@H]2C(=O)N3)cc1 3839480 UQGQEDDEHMYBFU-FPOVZHCZSA-N 499.639 3.651 0 1 JHAF biogenic CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O 3916593 YBKFCWABWAQJTN-VQTJNVASSA-N 497.400 3.606 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4211457 UQQWKUIQOAXPNG-SJBKTWHCSA-N 455.942 3.615 0 1 JHAF COC(=O)c1ccc(CNC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 12622089 IMLCPBKHBVXOKH-WDXRGRCHSA-N 478.383 3.757 0 1 JHAF COc1cc(O)c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2 13559813 FZRVVULTPRHJFV-AWEZNQCLSA-N 451.570 3.633 0 1 JHAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1cccc(-c2ccccc2)c1 28336418 RQQIFTMJRMLLNF-MHZLTWQESA-N 471.601 3.533 0 1 JHAF CC(C)CCn1c(Cn2c(=O)n(CC(=O)OC(C)(C)C)c3ccccc32)nc2cc(C(=N)N)ccc21 28952223 URLSGPQQDXQCIZ-UHFFFAOYSA-N 490.608 3.873 0 1 JHAF CCC(=O)N(CC)[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 36221593 HXDNRXHSGCIUEP-JTGHKJGDSA-N 473.566 3.696 0 1 JHAF CCCCCNC(=O)CC[C@@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NCCCCC 49053431 BRHVOYKWQOTEQD-JOCHJYFZSA-N 475.655 3.880 0 1 JHAF O=C1N[C@@](c2ccccc2)(C2CC2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1 49089077 LYCDBPBFEXVJIO-VWLOTQADSA-N 452.986 3.709 0 1 JHAF CCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CP(=O)(OCC)OCC 82197584 QODNUABONIYXCA-FGZHOGPDSA-N 482.558 3.788 0 1 JHAF CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@@H](O)CC4)[C@@]2(CCN3CC2CC2)C1 95561834 VDNRQMJJQGAIOG-MJICBCHGSA-N 466.622 3.751 0 1 JHAF O=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95677372 QIJBHKKZJCMHEO-RJGXRXQPSA-N 469.973 3.643 0 1 JHAF CCCNC(=O)N1CC2(C1)CN(Cc1cccc(F)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95795965 ASNXJGVJPNQHCI-QFIPXVFZSA-N 466.557 3.538 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC1CCCCC1)CC31CCN(C)CC1 95796683 VCUNUYLSVMARMQ-QFIPXVFZSA-N 454.615 3.542 0 1 JHAF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866273 RVBIFLLKJKPQJK-PPJWLVRDSA-N 457.530 3.565 0 1 JHAF CCC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@H](C)c1ccccc1)[C@@H]2CO 95879176 KYTBACWSOVUGGS-ADPWPYNJSA-N 489.616 3.583 0 1 JHAF O=C1N(Cc2cccc(-n3cccn3)n2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173121 GDBCAXYOLOFJIR-UHFFFAOYSA-N 453.550 3.620 0 1 JHAF O=C1C[C@@H](c2ccccc2Cl)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 96938049 MMZCQSVKHMFFPG-SFHVURJKSA-N 451.876 3.981 0 1 JHAF CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1 101395139 QAUGEZOAOABINA-NOBOBNKPSA-N 477.605 3.510 0 1 JHAF CCn1c2c(c(=O)[nH]c1=O)[C@H](c1cc(Br)ccc1OC)C1=C(O)c3ccccc3C1=N2 104100930 HHUTWYRRDKQHMM-MRXNPFEDSA-N 480.318 3.877 0 1 JHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104267867 LKMRWPJSYVTGPU-LOSJGSFVSA-N 458.647 3.853 0 1 JHAF CC(C)CN(Cc1cc(F)c2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2ccccc2)CCO1 114099993 IGSLVRSNXIJHGP-DEOSSOPVSA-N 456.558 3.873 0 1 JHAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3cc(Br)ccc3F)cc2N1 116254227 SBWPMGUCBLOOTR-HSZRJFAPSA-N 483.293 3.769 0 1 JHAF NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F 147680272 QQQMWFVEOMAALF-UHFFFAOYSA-N 484.526 3.914 0 1 JHAF NC(=O)c1cccc(CCc2nc(Nc3ccc(CN4CCNCC4)cc3)ncc2C(F)(F)F)c1 147728122 FCNUFMFCKTYGLK-UHFFFAOYSA-N 484.526 3.528 0 1 JHAF Cc1ccc(CN[C@@H]2C[C@H](N(C)C)CC[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 148089670 NLONFJGNHQMKBJ-DNVJHFABSA-N 490.570 3.501 0 1 JHAF COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(C4CCCCC4)nc3c2=O)C1 169329324 RLKMJTKFFHEYDG-FQEVSTJZSA-N 464.614 3.827 0 1 JHAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccccc1OC 169686016 JKQXNVPYBNAZIS-SELNLUPBSA-N 451.523 3.607 0 1 JHAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696533 FYGWOVLFPBULFM-FGZHOGPDSA-N 479.558 3.729 0 1 JHAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 195432077 OIMWLTSBHXJDGM-WJFHBKAXSA-N 499.592 3.844 0 1 JHAF COc1cc(OC)cc(N(CCNC[C@@H]2CCCO2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204147650 DKJBIJZRZMXJAG-QFIPXVFZSA-N 488.592 3.954 0 1 JHAF O=S(=O)(N[C@@H]1[C@H]2CC[C@H]1Cc1cc(OCCN3CCOCC3)ccc1C2)c1ccc(Cl)s1 253685019 HLOHGSQIYIKVGL-IUKKYPGJSA-N 497.082 3.584 0 1 JHAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(F)cc3)CC(=O)[C@H](C)[C@H]2c2ccc(F)cc2)CC1 299846399 NZDZZCVKNLJPDT-WMDMVVLCSA-N 499.558 3.959 0 1 JHAF Cc1cc(Br)c2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)[nH]c2c1 586946085 NOYXVTGJIAQPLA-CQSZACIVSA-N 450.358 3.758 0 1 JHAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586956855 XDIVGJDHRPRIIL-UHFFFAOYSA-N 474.542 3.875 0 1 JHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587048117 DSVDZKJWHJJSEN-UHFFFAOYSA-N 452.906 3.502 0 1 JHAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1OC 587057568 PPQDNVXTAJMQQY-UHFFFAOYSA-N 486.937 3.800 0 1 JHAF Cc1nn(C)cc1C(=O)c1c(-c2cn(C)nc2C)[nH]c2c1c(Br)cc1n[nH]cc12 587623529 VKGGRGIVJFEICG-UHFFFAOYSA-N 452.316 3.789 0 1 JHAF C[C@@H]1C[C@@H](C(F)(F)C(F)(F)F)n2nc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2N1 587651045 ABWXHTGZJBQUMC-OQPBUACISA-N 461.778 3.878 0 1 JHAF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1nn(-c2ncccn2)cc1Br 587939709 KNWBHNFTLLXZCV-UHFFFAOYSA-N 458.341 3.594 0 1 JHAF O=C(COc1ccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1)Nc1nccs1 962646688 TXFOUDHAGPEHFD-GJZUVCINSA-N 488.569 3.897 0 1 JHAF CCOC(=O)[C@H]1[C@@H]2[C@H]1CC[C@]21c2cc(F)cc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C 962714208 VOKDUKSFEMSLKO-GYRJCSACSA-N 473.541 3.891 0 1 JHAF COCCC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1)CC2 1772605553 NNVQTBWUJVROPS-PBHICJAKSA-N 482.412 3.812 0 1 JHAF COC(=O)c1ccc(-n2cc(CN(c3ccc(C(C)=O)cc3)S(=O)(=O)c3ccccc3)nn2)cc1 1772610138 LLLCCOZCASQOJE-UHFFFAOYSA-N 490.541 3.652 0 1 JHAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)F)CC2)c1O 1772656428 ATFBKLGHAGMROA-OAHLLOKOSA-N 477.961 3.779 0 1 JHAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCNC3(CC3)C2)c(-c2cncnc2)c1 1772657460 URCYULBXINCYHJ-UHFFFAOYSA-N 486.910 3.901 0 1 JHAF CCNC(=O)N1CCc2c(Br)c3c(c(OC)c2[C@@H]1c1ccc(OC)cc1)OCO3 1857646966 WJMSRXUGSYQFLQ-KRWDZBQOSA-N 463.328 3.872 0 1 JHAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055126 ODAJGFNVKAITTD-TZIWHRDSSA-N 466.340 3.673 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1 4416743 XWCBIWHNJMNPOS-HWPYFTPESA-N 450.579 3.507 0 1 JHAF CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](c3c(C)nn(Cc4ccccc4)c3C)C2)cc1 8623953 ZRFMBPLMYFYGNM-FYYLOGMGSA-N 464.591 3.897 0 1 JHAF biogenic CC[C@H](C)N(CCNC(=O)[C@@H]1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)Cc1ccco1 9431761 ZNHBXNZPWJAYDH-PZJWPPBQSA-N 481.597 3.972 0 1 JHAF COCC(=O)N(C)[C@@H]1CCc2ccc(-c3cc(=O)c4cc(-c5cnco5)c(OC)cc4[nH]3)cc21 13487614 XNPWAJSWOBTEFV-JOCHJYFZSA-N 459.502 3.951 0 1 JHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc(Cl)cc3)=NO2)cc1 13489858 CXPTVVONZGKXCK-FQEVSTJZSA-N 455.923 3.786 0 1 JHAF O=C(Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)NCCCn1ccnc1 13526917 HHZNYTBNPBZVRC-UHFFFAOYSA-N 490.995 3.621 0 1 JHAF N#Cc1ccc(C(=O)N2CC[C@@H]3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C(=O)[C@H]32)cc1 25425615 OYICSKDLXLIQFI-GOTSBHOMSA-N 452.470 3.690 0 1 JHAF biogenic Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H]2CN3C(=O)OCc2ccccc2)nc1 28824514 AEXQMISWMRDZML-NHCUHLMSSA-N 457.534 3.906 0 1 JHAF COc1ccc(-c2cc(=O)c3cc(CNc4ccc(S(N)(=O)=O)cc4)ccc3o2)cc1OC 45284030 FFSOLGFOSJAOHC-UHFFFAOYSA-N 466.515 3.737 0 1 JHAF CN(Cc1ccc2[nH]cc(C(=O)C(F)(F)F)c2c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 45314757 IHDQEIVAVYPVRH-QFIPXVFZSA-N 493.436 3.802 0 1 JHAF COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2)CN1CC(c1ccccc1)c1ccccc1 53199676 DDAMLQIFPKYMIS-BVAGGSTKSA-N 458.558 3.873 0 1 JHAF COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C 66066277 YSFFGUHMDPYPAW-UHFFFAOYSA-N 460.538 3.548 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)N3CCCNCC3)co2)cc1 82073026 NFEDIUWKKLATJY-HSZRJFAPSA-N 468.598 3.727 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC 82211676 IRYAIDXEVPSDCL-KKVUFZFASA-N 458.599 3.853 0 1 JHAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)cc1 82213701 VPCFWGNGRQHATJ-LUKWVAJMSA-N 468.594 3.797 0 1 JHAF CCCCNC(=O)N1Cc2c(NC(=O)c3ccc(OC)cc3)nn(C(=O)c3ccccc3)c2C1 95576786 RDZWOYWXUDQMDU-UHFFFAOYSA-N 461.522 3.658 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C)C[C@@H]1C 95796551 IAEXBJMXVKONHW-QQMNAOGKSA-N 472.561 3.906 0 1 JHAF CCCC(=O)N1CC2(C1)CN(Cc1ccccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95865065 SOJPOESEEXJHAY-QHCPKHFHSA-N 465.569 3.755 0 1 JHAF O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2 95901162 QCWGZZFVUFXXDT-PYTYSOFPSA-N 465.550 3.728 0 1 JHAF CN(C)CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1[C@@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2 101034341 PANTVKZNEGNKCZ-SEPNCTSFSA-N 485.003 3.868 0 1 JHAF C[C@@H]1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1C(=O)C(F)(F)F 118527086 PTYAEILMYXUVLN-CQSZACIVSA-N 487.931 3.691 0 1 JHAF CN(C)CCNC(=O)c1cccc(-c2cc(CCc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1 141425722 YPYVEYGHMGINSE-UHFFFAOYSA-N 462.569 3.531 0 1 JHAF C[C@@H]1CN(c2scnc2-c2nc3c(F)cccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21 143739088 VAERCOVIPSYJEI-OAHLLOKOSA-N 475.553 3.913 0 1 JHAF Cc1ccc(-n2nc(C3CN(Cc4nccs4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145898405 YIHGOMMNMFDZBE-UHFFFAOYSA-N 470.562 3.532 0 1 JHAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cccc(C(F)(F)F)c2F)cn1 221671768 OMLKQWGXCCTPMV-XHBSWPGZSA-N 492.433 3.971 0 1 JHAF O=C(Nc1cccnn1)N1CC(Oc2ccc(-c3c(F)cccc3I)cn2)C1 261100580 GGCFIRCHRYJLDO-UHFFFAOYSA-N 491.264 3.577 0 1 JHAF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21 261184778 XBPRBIMQCWCMJS-KDYLLFBJSA-N 492.571 3.987 0 1 JHAF O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2noc3cccc(Cl)c23)CC1 299820246 CUBMOFUDWFSNHT-UHFFFAOYSA-N 461.849 3.891 0 1 JHAF Cc1c(Br)ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc12 586945584 JGTDXNJZWKGOMK-CQSZACIVSA-N 450.358 3.758 0 1 JHAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(I)cnc2[nH]1 587112925 LVEBVWQMFDWMJU-INIZCTEOSA-N 474.224 3.981 0 1 JHAF COC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2n1 587172588 JKUUAHXSQYQUFU-CQSZACIVSA-N 490.539 3.518 0 1 JHAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584628 ZPGFLNNLZMYXBA-WEVXLUSXSA-N 469.490 3.665 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)NCCNC(=O)OC(C)(C)C)c(=O)c3ccccc23)c(O)c1 587664819 JKBFVXSKERZCOK-UHFFFAOYSA-N 495.580 3.698 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587857148 ZYNHXVHJSNVMSJ-QOKQMOMRSA-N 481.387 3.601 0 1 JHAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1cccnn1 653730555 RPAZQDWESIXCRX-OXJNMPFZSA-N 489.571 3.984 0 1 JHAF O=C(O)CCN1C(=O)[C@@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c2ccc(F)cc21 962952435 HRKFGVNZLOSPKF-HSZRJFAPSA-N 478.442 3.561 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1ccc([S@](C)=O)cc1)N(C(=O)c1ccccc1N)CC2 963162629 YCNBGDWGOMKRLX-BNHRFMORSA-N 450.560 3.811 0 1 JHAF CC(=O)[C@@H]1C(=O)Nc2c(cnn2Cc2ccc(Cl)cc2)[C@]12C(=O)Nc1ccc(Cl)cc12 1911578977 CRIMQZLYYIGWKU-GCJKJVERSA-N 455.301 3.634 0 1 JHAF CC(=O)[C@H]1C(=O)Nc2c(cnn2Cc2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 1911578979 CRIMQZLYYIGWKU-PGRDOPGGSA-N 455.301 3.634 0 1 JHAF CCCOc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@@H](C(C)(C)O)C2 2356311186 SWJMCJMIJOVZOV-OAQYLSRUSA-N 455.507 3.540 0 1 JHAF COC(=O)[C@@]1(Cc2ccc(OC)c(CC=C(C)C)c2O)OC(=O)C(O)=C1c1ccc(O)cc1 2356533737 QXXJLFJADXECGI-VWLOTQADSA-N 454.475 3.596 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](C2=CN[C@@H](N)C=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356832268 JUGUAISINNCUOM-CYPYXQILSA-N 462.546 3.863 0 1 JHAF COc1ccccc1CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC 768405 XCAFHWLVQQNMSC-JTHBVZDNSA-N 491.613 3.928 0 1 JHAF CCN(CC)CCN1C(=O)C(=O)[C@H](C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(F)cc1 1843927 HWZHSJQJRANRHN-VXKWHMMOSA-N 466.509 3.874 0 1 JHAF CC(C)NC(=O)C[C@@H]1c2nc(Nc3cccc(O)c3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841657 CYYZADURPOVRJP-IGDHQNPBSA-N 473.639 3.923 0 1 JHAF biogenic COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br 4049663 QHEIWHKAOAGZAQ-PZJWPPBQSA-N 477.355 3.711 0 1 JHAF CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2c(O)cc(O)c3c2[C@H](C4)[C@](C)(CO)O3)O1 13373218 PVBNGNHYJPADFF-VDBVYFBLSA-N 450.443 3.544 0 1 JHAF biogenic O=S(=O)(NCCCC[C@@H](CCCc1cccnc1)CCc1nnn[nH]1)c1ccc(Cl)cc1 13730427 KUJFJCSQRRNENV-SFHVURJKSA-N 477.034 3.969 0 1 JHAF COc1cc(C)cc2c1[C@@H](C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncccc1CC2 29546131 AZSSJFMPAFMYJU-HHHXNRCGSA-N 457.574 3.744 0 1 JHAF CC(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 45340094 IWSBRRNQHWUMAL-UHFFFAOYSA-N 493.366 3.605 0 1 JHAF CCCOc1ccc2nc(-c3ccc(OCCOC)cc3)c(I)n2n1 72173085 VSDQKRFQYAYSNB-UHFFFAOYSA-N 453.280 3.815 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)co1 82069103 NCKDTTKKZQUDMH-HSZRJFAPSA-N 460.578 3.593 0 1 JHAF CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82094121 LMERXCGLNKZMIA-UHFFFAOYSA-N 490.670 3.918 0 1 JHAF COc1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C 95559674 DVLXHDAFFRALPH-MRXNPFEDSA-N 451.958 3.526 0 1 JHAF CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(C)=O)cc2)cc1 95561578 XONGUBVUJXYISQ-LCEHABPXSA-N 488.588 3.756 0 1 JHAF CCC(=O)N1CC2(C1)CN(Cc1cccc(Cl)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95663002 IUMANORIKFYXPT-NRFANRHFSA-N 453.970 3.869 0 1 JHAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95874079 AIERNOQMONCKOA-PVHODMMVSA-N 477.630 3.503 0 1 JHAF C[C@]1(C(=O)NC2CC2)CO[C@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1 100821503 GRSLSALTEWOYIE-OJBMAJLDSA-N 492.555 3.825 0 1 JHAF COc1ccc(C(=O)Nc2ccc3c(c2)CN(c2ncnc4c(C(N)=O)cccc24)CC3)cc1 114345896 DAIWPAQKPHJILU-UHFFFAOYSA-N 453.502 3.552 0 1 JHAF COc1ccc(CC(=O)N2CCN(c3scnc3-c3nc4ccccc4[nH]3)CC2)c(F)c1 143784162 KTHHAXJKGITINW-UHFFFAOYSA-N 451.527 3.725 0 1 JHAF O=C(O)[C@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C[C@@H]1O 144867157 GZMOOCYTZMPTMH-BONVTDFDSA-N 485.821 3.808 0 1 JHAF CC1(O)CCC(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1 149991549 CYJPVTPYPTUQAC-HYSRAYMDSA-N 455.509 3.772 0 1 JHAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccco1 166380023 QZRYHOXAGKASKV-UHFFFAOYSA-N 469.433 3.831 0 1 JHAF O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3ccc4[nH]ncc4c3)ccc1-2 209723790 HEXYFVGJHCTQST-HXUWFJFHSA-N 479.496 3.624 0 1 JHAF N=c1ccc(S(=O)(=O)c2cnc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)s2)c[nH]1 473136928 VEMNCZMADJQYTF-UHFFFAOYSA-N 483.415 3.763 0 1 JHAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586914352 ZXMUOZZFWAQCGS-GOSISDBHSA-N 455.458 3.843 0 1 JHAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586960483 YFFTUPCTPDOWMZ-HNNXBMFYSA-N 480.262 3.693 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)[nH]c2c1 587113106 YITPWRCTNHESAN-UHFFFAOYSA-N 454.474 3.542 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)nc2c1 587124183 IZNSYPZXGLDOGR-UHFFFAOYSA-N 490.529 3.830 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4(C(=O)OC(C)C)CC(F)(F)C4)[nH]c3c2)cc1 587131455 IWTXFFLREHKXRT-UHFFFAOYSA-N 479.505 3.991 0 1 JHAF CCOC(=O)C[C@]1(c2ccc(I)cc2)CC(=O)c2cc(C)cc(N)c2O1 587386327 JHIJSPWFCBNOHN-FQEVSTJZSA-N 465.287 3.996 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2OC(=O)[C@H]1C[C@@H]1C(=O)Oc2ccccc2C1=O 587410543 XNRUYISTZFCGST-DPELMXMRSA-N 483.476 3.781 0 1 JHAF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc1)[C@@H](C2)C3=O 587445669 XKKZFTMSFASIEI-MBSDFSHPSA-N 451.523 3.636 0 1 JHAF O=C(O)CCC(=O)NC[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567693 JCWUSKJNFAXHMI-RCZVLFRGSA-N 483.423 3.509 0 1 JHAF C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(CC2OCCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577175 JLXWMPPGFDBBGN-LVJZWUNYSA-N 471.506 3.769 0 1 JHAF CCOC(=O)N1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)CC1 587594147 LKIBZWGDIFSCFX-QPPBQGQZSA-N 464.474 3.967 0 1 JHAF Cc1c(C(=O)[C@H](C)[C@@]2(c3cnn(C)c3C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587763738 LRZHRTABHSDGQA-VQNPYFGKSA-N 488.405 3.969 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CC[C@H]2C(=O)O)N1 587765474 CMGLOPVJVJGJPY-RZZGRXHGSA-N 457.340 3.659 0 1 JHAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587767628 JIFULSADXYNTHT-LGZJRCCHSA-N 471.367 3.890 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCC(=O)N2CCC(O)CC2)N1 587768876 NCJFSWGFWQNAGV-FATZIPQQSA-N 477.374 3.574 0 1 JHAF COC(=O)N1C[C@@H]2CC[C@]3(C[C@@H]2C[C@@H]1C(=O)O)N[C@@H](C)Cc1cc(Br)c(F)cc13 587773980 KZYRQQBJYDTKEK-OUQAIDRVSA-N 469.351 3.659 0 1 JHAF COc1cc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c(Cl)cc1OCC(N)=O 962949984 DCRGRXWHSDIRMQ-NRFANRHFSA-N 484.902 3.972 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(C[C@@H](C(=O)O)Oc3ccc(F)cc32)N1 963171350 BVHWARHZSOKSTM-PTAUBWNISA-N 459.779 3.576 0 1 JHAF O=C(c1ccccc1-n1nccn1)N1CC[C@H]1c1nc(-c2ccccc2OC(F)(F)F)no1 1772581391 RRBBKCOZMKIWKT-INIZCTEOSA-N 456.384 3.803 0 1 JHAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@](C)(CO)c1ccc(CO)cc1 1772597895 FPVVDQIQIZRENY-AREMUKBSSA-N 481.499 3.630 0 1 JHAF O=C(NC1CCS(=O)(=O)CC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772624593 IAPQMESTYOMBLY-UHFFFAOYSA-N 465.453 3.748 0 1 JHAF COc1cc(CN(Cc2ccc3c(c2)CCO3)CC(C)C)ccc1OCCN1C(=O)CCC1=O 1772654445 IGNHCTJPPCPJLP-UHFFFAOYSA-N 466.578 3.816 0 1 JHAF COC(=O)[C@H](C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1 1857611112 YKNVOYAGOFZGGI-KGLIPLIRSA-N 462.955 3.658 0 1 JHAF CCCCCC=CC(=O)O[C@@H]1C(CO)=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](O)[C@]13O)[C@H](C)C[C@H]1[C@H]2C1(C)C 2356408478 GYTFCXJCLCVBEA-UIZXOEHHSA-N 472.622 3.503 0 1 JHAF C[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 2356866201 WOBPBTDFDODUKX-BHYTUCJESA-N 463.659 3.983 0 1 JHAF CC1(C)O[C@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)C2=CC(=O)O[C@H](c4ccoc4)[C@]2(C)CC[C@H]31 5641698 QUTATOGBENCRSS-HGEBDQEYSA-N 454.519 3.926 0 1 JHAF in-man COc1cc2ncnc(N3CCN(C(=O)NCc4ccc(C(C)(C)C)cc4)CC3)c2cc1OC 13491503 XBRIIWVCRRXRPA-UHFFFAOYSA-N 463.582 3.976 0 1 JHAF Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F 13835853 MGYXHBLZZIWHEY-CLOONOSVSA-N 461.528 3.812 0 1 JHAF COc1cccc(CCN2CC[C@H]3CN(C(=O)NC4CCCCC4)CC[C@H]3CC2=O)c1OC 15672758 YNCNNUGWJTVYBQ-SFTDATJTSA-N 457.615 3.849 0 1 JHAF biogenic Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1 15959510 RVAXFCRBPSLXDO-FTJBHMTQSA-N 452.558 3.857 0 1 JHAF biogenic COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccccc3CN(C)C)c2=O)cc1 25411602 KWCWRGJXMZFLRT-KNQAVFIVSA-N 457.574 3.845 0 1 JHAF biogenic CCCCOCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 27520900 CDBPOSNNXYVXNX-BHDDXSALSA-N 450.576 3.720 0 1 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C)cc1 28397959 MZKIGZARWITZSX-UVAGCALHSA-N 487.685 3.905 0 1 JHAF CC(=O)Nc1ccc(S(=O)(=O)N2CCc3nc(-c4ccccc4)c4c(c3C2)CO[C@H](C)C4)cc1 66128935 DCHPTTLEEIXXDZ-QGZVFWFLSA-N 477.586 3.915 0 1 JHAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCc2ccccn2)cs1 82071862 XVOSGMIHOQIXCX-FQEVSTJZSA-N 455.605 3.918 0 1 JHAF Cc1ccc(CCn2cc(-c3cccnc3)nc2Cn2c(=O)n(C3CC3)c3ccncc32)cn1 95587338 OCZUUBFAOFWXDR-UHFFFAOYSA-N 451.534 3.786 0 1 JHAF CNC[C@H]1Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95854690 KUARZOKVBLHXEU-HOOSLVGPSA-N 476.577 3.923 0 1 JHAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@@H]34)cc2)c1 95873737 DWUAPQSICDSQRL-GKRYNVPLSA-N 471.601 3.751 0 1 JHAF CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)O1 103261065 KQHGJORHARFGQL-LEYUEGNTSA-N 452.603 3.681 0 1 JHAF Nc1cc(F)ccc1Nc1ccc2c(c1)OCc1c(OCCN3CCOCC3)cccc1C2=O 103293009 PAIXLJSVFOZMJB-UHFFFAOYSA-N 463.509 3.986 0 1 JHAF COc1cc(-c2cc(NC(=O)Cn3ncc4c5ccccc5nc-4c3O)on2)cc(OC)c1OC 103535882 ZVMYJZSRMMMZER-UHFFFAOYSA-N 475.461 3.561 0 1 JHAF COc1ccc(F)cc1N[C@H](C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737156 BQROFBOCZLOZEQ-OAHLLOKOSA-N 469.513 3.652 0 1 JHAF C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CC(F)C2)cc2c(=O)cc(N3CCOCC3)oc12 116737297 ONQKPOXMOJSKPX-CQSZACIVSA-N 487.478 3.875 0 1 JHAF Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@@H](N2CCC2)CC3)c1 142540099 MOVXJSMSAWCURW-SVBPBHIXSA-N 497.636 3.868 0 1 JHAF Cc1cc(-c2ccnc(NC3CCOCC3)n2)cc(=O)n1[C@@H](CO)c1ccc(Cl)c(F)c1 145007492 DUQSKUPEATXOCJ-NRFANRHFSA-N 458.921 3.579 0 1 JHAF CC1(C)CC=C(c2cc(C3(c4nn[nH]n4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146876439 YMVUVKMJCZTZMB-UHFFFAOYSA-N 472.553 3.737 0 1 JHAF COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccnc(N5CCN(C)CC5)c4)n[nH]c3c1)C(=O)N2 148382159 ZWVVQRZMRVRZFD-DWACAAAGSA-N 480.572 3.763 0 1 JHAF O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3 210711758 IDTOXCSJPHTASJ-UHFFFAOYSA-N 469.998 3.592 0 1 JHAF CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C\c3ccccc3)[C@]12C 255221703 JSEOJMNUDFVEQJ-CYQDSHLTSA-N 494.628 3.980 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 299806531 WZILIUITEVVBKY-BKADSWKRSA-N 463.618 3.727 0 1 JHAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1)C(C)C 586933281 OTKHQGBDEIVADM-NRFANRHFSA-N 494.639 3.789 0 1 JHAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(F)cnc(Br)c2[nH]1 586936915 OEAQAYOTVPAVMP-GFCCVEGCSA-N 459.366 3.632 0 1 JHAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C(F)(F)F)c(Br)cc4[nH]3)c2N)C1 586954969 KCFSRWIERXALFI-UHFFFAOYSA-N 489.317 3.911 0 1 JHAF NCCOCCOCCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587246049 JQGDNTWBYTUAGS-UHFFFAOYSA-N 454.424 3.508 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2c(Br)cc(Br)cc21 587374358 XGBURBJCWZRTDH-KRWDZBQOSA-N 452.102 3.915 0 1 JHAF COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CS(C)(=O)=O 587851968 YQXIWZINHWBXRD-YUNKPMOVSA-N 456.377 3.939 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc(N3CCOCC3)cc2)NCCc2cccc(-c3ccccc3)c21 962664576 OQSDHIQTMLPQMS-GDLZYMKVSA-N 470.569 3.977 0 1 JHAF CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963023873 IMZZHOFIJNKNTJ-SOKVYYICSA-N 474.561 3.683 0 1 JHAF N=C(N)c1ccc(C[C@H]2NCCn3c2nc2cc(C4(C(=O)N5CCCCC5)CCC4)ccc23)cc1 1772621699 NWNBPVXRRRWIAN-HSZRJFAPSA-N 470.621 3.642 0 1 JHAF Cc1cc(N=c2cc[nH]c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)sn1 1772625887 FGISBBIHFPNTQP-UHFFFAOYSA-N 466.588 3.853 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1 1857631648 QHYIYIVWHBQJLT-LPHOPBHVSA-N 486.466 3.986 0 1 JHAF 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 2356449297 HUSLZZQHERKPKL-YSWWXIDPSA-N 495.616 3.835 0 1 JHAF CC=C(C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 2356562748 CGJQCVCEFRUYAU-LJQANCHMSA-N 466.486 3.955 0 1 JHAF O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1 4111647 ITOXZQLBJNUJGS-UHFFFAOYSA-N 467.421 3.931 0 3 JHAF C[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O 36382386 RKGOCBOQWDCIEU-QGZVFWFLSA-N 493.409 3.913 0 3 JHAF CN(C)CCCOc1ccc(CN2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)cc1 3964103 FBJCHFHVYRMSBS-OAQYLSRUSA-N 460.416 3.784 0 1 JHAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4055106 UEXBWGRKZGPSMN-TZIWHRDSSA-N 466.340 3.673 0 1 JHAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4079451 XDMSMWRDFKUAJT-LLZJGCNPSA-N 459.546 3.703 0 1 JHAF N#Cc1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C(=O)[C@H]32)cc1 4278034 OYICSKDLXLIQFI-PKTZIBPZSA-N 452.470 3.690 0 1 JHAF biogenic O=C(c1cc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1 8682955 BYHWLYWEZFXMRJ-IAAUVJCUSA-N 481.955 3.977 0 1 JHAF COc1ccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1OC 13558955 UUKINOITTHKNGO-HXUWFJFHSA-N 484.593 3.653 0 1 JHAF Cc1noc(-c2ccc(CCN3CCN(CCCc4c[nH]c5ccc(-n6cnnc6)cc45)CC3)cc2)n1 22939225 VDSHMHCGBAYDKN-UHFFFAOYSA-N 496.619 3.900 0 1 JHAF Cc1cc(COc2ccc(NC(=O)C[C@@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1 28897280 WIITUDWGVPSKMP-QYBDOPJKSA-N 458.518 3.829 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cscn4)nc4ccccc34)CC2)cc1 36382627 FLUOIBYNASZIME-UHFFFAOYSA-N 451.577 3.573 0 1 JHAF O=C(N[C@@H](COCc1ccccc1)C(=O)OCCc1ccccn1)c1coc(-c2cccs2)n1 82086172 RLAPMDKHPGAYIW-NRFANRHFSA-N 477.542 3.899 0 1 JHAF C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82220049 CUXYVCSOMHFWKB-AIGMYPEUSA-N 478.633 3.960 0 1 JHAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccnc3C)n2)cc1 84688510 IEUGVYBSSQJRAK-LJQANCHMSA-N 472.592 3.704 0 1 JHAF N[C@@H]1C[C@H]2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 95585410 QYNGVVZJWMYHOJ-VWNXMTODSA-N 454.505 3.796 0 1 JHAF COc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@H]21 95877535 KNDPZKMYOYQCGD-SWHJIRTISA-N 450.560 3.901 0 1 JHAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)NCC1CCCCC1 95887343 UWGYAIIPASVTSB-KEZOAJOQSA-N 465.034 3.536 0 1 JHAF Cc1cccc2nc(CSc3nc4nncc-4c(O)n3-c3cccc(Cl)c3)cc(=O)n12 101496492 QLJCAVKGCYMYLH-UHFFFAOYSA-N 450.911 3.735 0 1 JHAF CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)COC(=O)Nc1ccc2[nH]ccc2c1 139751786 FYTLYMDZLQGTLK-GBPFJNKXSA-N 470.614 3.873 0 1 JHAF CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OCC)ncc1C(F)(F)F 169705200 PRNQNZXWEINSQO-UHFFFAOYSA-N 457.428 3.681 0 1 JHAF CCc1nn(-c2ccnn2C)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 220321529 YNMSRPUOAQPYLV-OAQYLSRUSA-N 462.941 3.579 0 1 JHAF NC1=N[C@@](c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226079021 VKGJDNHLCJLZSF-PGICJIBASA-N 474.361 3.608 0 1 JHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc4ncccc4c3[nH]2)cc1 586933633 URGLSHUIOFGBCE-UHFFFAOYSA-N 485.525 3.855 0 1 JHAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 586938651 XHOKCCSCZNCNPL-HNNXBMFYSA-N 495.932 3.689 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(F)c(F)c3[nH]2)cc1 586953804 ZYGARMBFZICORQ-INIZCTEOSA-N 466.510 3.694 0 1 JHAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc3ccccc3cc2[nH]1 587044976 BHTVNLZHYYIMII-CKLTXHEASA-N 494.665 3.728 0 1 JHAF CC(=O)[C@H](O)[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587407983 KCGLVISOTVCBIM-BCCVMWATSA-N 471.509 3.707 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(CO)cc12 587828320 SFRYSRDGDKLSGT-JNDILOIQSA-N 484.321 3.862 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N3CCCS3(=O)=O)c2)N1 587844049 LRIVVJBXDQYZEX-ZUOKHONESA-N 453.377 3.926 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2cncc(Br)c2)N1 587845491 AXPFQHNSRJPDPI-QGHHPUGFSA-N 492.208 3.568 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2c[nH]c3ccccc23)N1 587851961 YPBVXLPZDLHDKL-ODXCJYRJSA-N 451.361 3.892 0 1 JHAF CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1 653760588 CRLDDGZPTMXLTR-QFIPXVFZSA-N 490.006 3.747 0 1 JHAF Cc1ccccc1-c1nnc(C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1 653764454 MWMYZIDYSGMKLQ-VWLOTQADSA-N 480.519 3.682 0 1 JHAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962714939 RXAXKCXWOXCCRR-WIYYLYMNSA-N 486.446 3.786 0 1 JHAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1C 962719233 SUMKNUICUJSYKA-IFXJQAMLSA-N 478.389 3.700 0 1 JHAF Cc1ccc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(Br)n1 963136795 GKCJWCYZZPPZQL-QWHCGFSZSA-N 454.346 3.945 0 1 JHAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@@H](CN)c4cccc(Cl)c4)c(F)c3)c2)cn1 1772584185 VTTKPUUNRGGFCU-QFIPXVFZSA-N 464.932 3.954 0 1 JHAF C=C/C(C)=C/C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@H](O)[C@]1(O)CSC[C@H](NC(C)=O)C(=O)OC 1772627592 YNPCRUOHODUNQV-QNCPOREISA-N 481.699 3.864 0 1 JHAF COc1ccc(Cn2cc(CNC(=O)c3csc4nc(-c5ccc(F)cc5)cn34)nn2)cc1OC 1772636839 FENKUKJRSFEVGE-UHFFFAOYSA-N 492.536 3.789 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2nccs2)c1 1772640897 GTVNJIUBRIUDBD-CQSZACIVSA-N 450.442 3.927 0 1 JHAF O=S(=O)(Nc1ccc([C@@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccccc1F 1857633132 QGRVDXPNFMTVDU-NRFANRHFSA-N 475.592 3.701 0 1 JHAF O=C(Cc1ccccc1)Nc1ccc(CCN[C@H](CO)c2ccc(O)c3nc(O)ccc23)cc1 1857772633 XDLWLNWDXFLORU-HSZRJFAPSA-N 457.530 3.693 0 1 JHAF C=CC(C)=CC[C@]1(C)[C@H](C)CC(=O)[C@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C[C@@H]31 2356747306 IHEGPSNNXNVYDQ-DUJAMCEZSA-N 476.566 3.877 0 1 JHAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN(Cc3nc(-c4cccc(C)c4)oc3C)C2)CC1 15879147 QOMBVOFZPURYGG-OAQYLSRUSA-N 468.598 3.908 0 3 JHAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 770892 KNECNTXLDBRABV-RBDMOPTHSA-N 469.538 3.896 0 1 JHAF CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2488849 WYIHAERFIWSMHJ-QFIPXVFZSA-N 469.582 3.905 0 1 JHAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNCC3CC3)c2=O)c1 13553292 UUOQULXFEYRBEL-INIZCTEOSA-N 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C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)CC1CC1 95853208 MGUNUKVHMOQBTG-MRUHUIDDSA-N 485.547 3.530 0 1 JHAF CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95899218 OWPXWWCVMFAFIQ-ROKPMTFOSA-N 483.074 3.803 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1 95899318 CDZUWCVESLROKX-FEGXGRLVSA-N 483.540 3.913 0 1 JHAF Cc1ccccc1NC(=O)CN1C(=O)C(=O)c2cc(Br)cc(Br)c21 103211092 BJRIDJBACNFDAC-UHFFFAOYSA-N 452.102 3.688 0 1 JHAF CN(C)C/C=C/C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21 113768745 DINVXRZOGZOFRM-FTUXVVSKSA-N 497.603 3.977 0 1 JHAF Cc1nc(-c2nc3ccccc3[nH]2)c(N2CCN(C(=O)Cn3ccc4cccnc43)CC2)s1 143590556 OEZNEYSBGWRWNR-UHFFFAOYSA-N 457.563 3.693 0 1 JHAF CC(=O)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3C)n2)cc1=O 144788773 YPZQZCWXDNDIMD-HXUWFJFHSA-N 482.903 3.727 0 1 JHAF COc1cc(Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)c(C(F)(F)F)c2)cc(OC)c1 145421074 CPPNFVSJYCMUPR-HNNXBMFYSA-N 460.474 3.924 0 1 JHAF C[C@H]1CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@H]2[C@@H]3C[C@@H]4C[C@@]12C[C@@]4(C)O3 169293800 SGVMATNPYFJZIR-NOYBYGGSSA-N 457.523 3.704 0 1 JHAF C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)CCCC/C=C\C=C/[C@@H]1C 169363870 QNCFXSXKMXNDOK-JFIPBKLFSA-N 459.583 3.566 0 1 JHAF C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 195201209 KPHFCEHLXFRNMH-TZURDXQFSA-N 451.585 3.522 0 1 JHAF CN1CCC[C@H]1CCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O 220087255 SXMHUVMGMWWJBD-UNMCSNQZSA-N 489.572 3.548 0 1 JHAF CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)[C@@H](C(=O)O)c1ccc(Cl)cc1 225121760 JLCZBCWSSHXTSH-XMMPIXPASA-N 488.968 3.914 0 1 JHAF O=C(NC1=N[C@@H]2CCc3ccccc3[C@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 253664569 KPPSJOLXKHWRNG-PEVILPJXSA-N 465.619 3.788 0 1 JHAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12 254156370 OIMWLTSBHXJDGM-MPQQFYCHSA-N 499.592 3.844 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299881919 OWEBOGUBXYMJPL-AHCIIZGASA-N 451.567 3.663 0 1 JHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 586951710 VXLMVCDTSGDXMF-UHFFFAOYSA-N 476.331 3.758 0 1 JHAF O=C(O)[C@H]1[C@H](c2nc3cnncc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010048 FHBIMFCOFVBVEV-LNRQYXOOSA-N 462.935 3.983 0 1 JHAF Cc1cc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125902 VFHLCWAFHJAXTG-UHFFFAOYSA-N 453.490 3.552 0 1 JHAF Cc1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1C 587140313 YOPQQCMAIIZEJW-UHFFFAOYSA-N 468.348 3.769 0 1 JHAF O=C1C[C@H](c2nc3ccc(I)cc3[nH]2)CN1Cc1ccc(F)cc1F 587147638 AEZLCBZPIMYUOR-NSHDSACASA-N 453.230 3.962 0 1 JHAF COc1cc(CC(=O)O)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587595334 RGKBSUORCGNOJJ-DHLKQENFSA-N 450.443 3.914 0 1 JHAF CC(C)(C)OC(=O)N1CCC2(CC1)OC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598666 XUUTXASNXCUFHS-DFBJGRDBSA-N 453.491 3.893 0 1 JHAF CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587849749 NNFSGFMMNHHBJX-YUNKPMOVSA-N 472.424 3.634 0 1 JHAF CCOc1nc(N2CCOCC2)sc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587851709 ITDZBYREFCINMY-ZBEGNZNMSA-N 456.381 3.904 0 1 JHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1ccncc1NC(C)=O)N2C(=O)OC(C)(C)C 962700331 ATPMDJMFWMFTOO-SQJMNOBHSA-N 469.513 3.920 0 1 JHAF COc1ccc(OCC(=O)NC2CC2)c([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962722080 YFGBUDLLNYLMRH-CRICUBBOSA-N 456.583 3.945 0 1 JHAF CN(C(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)[C@H](CO)c1ccccc1 1772657654 ZZIZHFZCYDWKGO-JOCHJYFZSA-N 450.514 3.565 0 1 JHAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCC(=O)N3CCCCC3)c(OC)c2)cc1OC 1857649830 KAFBPDYCYGIAMJ-FCHUYYIVSA-N 497.588 3.678 0 1 JHAF CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ccc(F)cc1F 1857755652 DQYBUJCFNSRZJP-UHFFFAOYSA-N 471.489 3.620 0 1 JHAF Nc1c2c(nc3c1[C@@H](c1ccc(Br)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2 1857762222 NJJVXEXERSQKAY-OAQYLSRUSA-N 475.346 3.722 0 1 JHAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356315486 DCTSOISMPAIXCB-OLABLPMZSA-N 471.667 3.629 0 1 JHAF CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 2356794685 IBEWILVEASXVCN-AWPKIFKYSA-N 490.725 3.910 0 1 JHAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccs4)[C@H]2C(=O)N3)cc1 2356839520 LVHVWZHWGMTDJF-GMAHTHKFSA-N 473.554 3.892 0 1 JHAF COCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1 12725698 LKUKJOXFQHGYBW-UHFFFAOYSA-N 459.955 3.927 0 3 JHAF CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C 15936677 WBYOTMDLFSMNOV-OKFYXZINSA-N 470.909 3.819 0 3 JHAF CCCCN(CCCNC(=S)NCCCc1c[nH]cn1)c1ccc(Br)cn1 36382092 HQWAEGQRZDJNPK-UHFFFAOYSA-N 453.454 3.661 0 3 JHAF COc1ccc(CNC(=O)N2CCc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3C2)cc1 61929574 WCGUGKHWFLAQJO-UHFFFAOYSA-N 479.537 3.523 0 3 JHAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)cc1OC 4296434 QDVQLVIEUNIOGP-AMPPILSTSA-N 460.958 3.972 0 1 JHAF COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O 9598102 KOFLJNRRBIBHCS-QSGNWFJVSA-N 490.943 3.865 0 1 JHAF COc1cccc2c1ccc(=O)n2CCCN1CCN(c2cccc(Br)c2)CC1 13803894 KECHNCCVTCFJHA-UHFFFAOYSA-N 456.384 3.985 0 1 JHAF COc1cc(C(=O)O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H](C)C(C)=O)cc(OC)c1OC 15119361 IGPMFSHAEMUEMC-YEJXKQKISA-N 462.495 3.861 0 1 JHAF biogenic COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc(OC)c1OC 16042883 JNVFYXRBXDQZSE-LVXARBLLSA-N 489.572 3.821 0 1 JHAF biogenic Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc3ccccc23)c1 27900216 MUYFPXLYOXOTJK-UHFFFAOYSA-N 453.564 3.900 0 1 JHAF CCC[C@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccccc1 28895072 FPGZCSVYHUQWFB-QUCCMNQESA-N 457.958 3.717 0 1 JHAF 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 31516792 MUYUFHKTKLPWIW-LAFOIBJPSA-N 458.639 3.544 0 1 JHAF COc1cc([C@H]2CC(c3cccc(Br)c3)=NN2C(=O)COC(C)=O)cc(OC)c1OC 58581975 QEPVLRFHFDDUJS-GOSISDBHSA-N 491.338 3.716 0 1 JHAF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(F)cc2)C1 82139790 KXGRQZXJCBRFLC-SCTDSRPQSA-N 453.562 3.635 0 1 JHAF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NC[C@H]3CCCO3)n2)c(OC)c1 82193987 IZKCPJUFMQWSDX-WBVHZDCISA-N 451.614 3.656 0 1 JHAF C[C@@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82211913 HBERFJRCLGJBRR-MRXNPFEDSA-N 456.502 3.508 0 1 JHAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C 95687760 ISBKLIJQFOQEMX-XLNZFTOWSA-N 481.593 3.682 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccc(Cl)c5)C[C@@H]3N4)cc2)cc1 100084854 YAOGAWWSYRQMKX-LNWKWYTESA-N 496.032 3.837 0 1 JHAF Cc1c(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1 100284866 NEGDBCUDGQPRJW-RPWUZVMVSA-N 468.488 3.867 0 1 JHAF O=C(NC1CCC2(CC1)NC(=O)N(CCOc1ccc(F)cc1)C2=O)c1cccc(Cl)c1 103183881 TXXPCXYDAIXMKS-UHFFFAOYSA-N 459.905 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471.254 3.595 0 1 JHAF COc1c2c(c(C(C)C)c3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@@H](C(C)(C)O)C2 2356311206 UENVBVXBKXGQJA-LJQANCHMSA-N 469.534 3.884 0 1 JHAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356759231 UOGOANXSPSACMI-CBJLPSGESA-N 487.522 3.765 0 1 JHAF CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C 15936671 WBYOTMDLFSMNOV-CWMLTSOLSA-N 470.909 3.819 0 3 JHAF Cc1cccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)c1 61907585 SWFNFUNCTKNQAI-AREMUKBSSA-N 462.571 3.701 0 3 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4043632 SLMZRXCWDBWCMC-QENXHYHDSA-N 451.567 3.663 0 1 JHAF O=C(O)CO[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 13730457 TVCSXDBFORAHDS-LJQANCHMSA-N 454.976 3.676 0 1 JHAF CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCCN)N(Cc2ccccc2)C1=O 26384713 JFTCJTKOKHKLFF-DNQXCXABSA-N 464.610 3.824 0 1 JHAF 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WLFQFNBGLJCCIC-UHFFFAOYSA-N 460.462 3.761 0 1 JHAF CCc1cccc(CC)c1CNC(=O)c1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1 167355588 REHCYJGTZODHAE-UHFFFAOYSA-N 462.575 3.932 0 1 JHAF C[C@H]1C[C@H]1[C@H](C)C[C@H](O)[C@](O)(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 169290186 QTOXHNDSMJEJPL-FENBYKNBSA-N 476.698 3.952 0 1 JHAF COc1ccc(Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957199 RIQMVIJAUWHAPM-UHFFFAOYSA-N 489.903 3.855 0 1 JHAF CCn1cc([C@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1 587342411 NFGZQLAXHFCLRI-AHWVRZQESA-N 465.525 3.643 0 1 JHAF Cc1ccc(S(=O)(=O)n2ccc([C@H]3N[C@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c2)cc1 962641933 QPJMFOHNBMNHPJ-FXAWDEMLSA-N 480.464 3.620 0 1 JHAF COC(=O)c1cccc(OCCOc2cccc([C@@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c2)c1 963548995 IGJXHBHHSALECX-ZCYQVOJMSA-N 477.513 3.633 0 1 JHAF Oc1nc(C2CCN(C3CCOCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772641777 WKOGQAHVFLNYFK-GOSISDBHSA-N 494.665 3.981 0 1 JHAF CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nc1NC1CCOCC1 1857597386 SEXXDGZEFCIZGQ-QFIPXVFZSA-N 478.641 3.816 0 1 JHAF CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCOC)c3c2)n1 1857602859 PXSVZQHJOAGXBN-UHFFFAOYSA-N 496.571 3.831 0 1 JHAF Cc1cc(C[C@@H](C)NCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)on1 1857611195 RCJVMVSXZUEJRL-CYBMUJFWSA-N 482.635 3.911 0 1 JHAF CCCC(=O)O[C@]1(C)CC[C@H](O)[C@](C)(O)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)CC[C@@](C)(OC(C)=O)[C@@H]21 2356421577 NZZIMSYNSHSKMZ-CJEWXBKESA-N 468.631 3.772 0 1 JHAF COc1cccc(NC(=O)NC[C@@H]2O[C@@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@H]2O)c1 2356736935 CAWNALVUYOXMRZ-XPNTWCBSSA-N 455.486 3.762 0 1 JHAF O=C(CCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1 4092163 IRLBSCROMGWIRG-RUZDIDTESA-N 475.549 3.617 0 3 JHAF COC(=O)c1cc2c(c3c4cc(OC)ccc4n(S(=O)(=O)c4ccc(F)cc4)c13)C(=O)N(C)C2 199731854 VXPMEHDPHWTABS-UHFFFAOYSA-N 482.489 3.551 0 3 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCCC2=CCCCC2)C(=O)[C@@]31C 2118676 WMYQFZTYYJFAAC-YHAMSUFESA-N 464.566 3.607 0 1 JHAF biogenic COc1cccc(CNC(=O)[C@@H](CC(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 15957233 LSXRGXDYQMGUOD-LXFBAYGMSA-N 488.588 3.943 0 1 JHAF biogenic CC(=O)O[C@H]1CCN(C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[C@H]1Cc1ccccc1 26399016 LXRAFTXXTKJFKW-HJOGWXRNSA-N 452.551 3.713 0 1 JHAF O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc(Cl)c3)CC1)[C@@H]1C=C[C@H]2[C@@H]2CC[C@H]12 28770476 QDFOJWNWQBMVOL-OOZBTIENSA-N 454.014 3.685 0 1 JHAF C[C@H](C(=O)N[C@H]1CCc2ccccc21)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824889 HSUDJYJGWBMESB-LAMXGVLKSA-N 453.542 3.927 0 1 JHAF CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1 28953389 IHWBLYROWNAFFC-AREMUKBSSA-N 468.548 3.612 0 1 JHAF CCCc1ccc(S(=O)(=O)N[C@H]2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)cc1 45195721 IFCTUEVGTIUGJV-FQEVSTJZSA-N 455.559 3.869 0 1 JHAF CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1 45300632 ZYOHPRMTOCMZRK-IBGZPJMESA-N 450.656 3.665 0 1 JHAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCC1CCCCC1 82084407 WEZYEZPARZLVDG-SFHVURJKSA-N 479.624 3.842 0 1 JHAF O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)ccn1)c1ccc(C(F)(F)F)cc1 82158179 NMFTXZYZNCQGNR-QHCPKHFHSA-N 469.467 3.712 0 1 JHAF O=C(CCc1cccnc1)Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)C[C@H](Cc1ccccc1)N2 82205453 FNEXISPNQMAKCG-QHCPKHFHSA-N 487.604 3.593 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 95594067 QAERCTROONLUNY-UHFFFAOYSA-N 484.526 3.982 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CCN(Cc2nccs2)CC1 95666651 GPECMZYFFIBDMJ-NRFANRHFSA-N 480.634 3.843 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)CC31CN(C(=O)c2cccnc2)C1 95865446 GWECIHKIYUYHOK-DEOSSOPVSA-N 468.557 3.515 0 1 JHAF CCN(CC)C(=O)CN1C(=O)[C@@H](NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21 100940842 JVKQWVQXHHYENF-RUZDIDTESA-N 499.571 3.757 0 1 JHAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCC(C(F)(F)F)CC2)C(=O)CO)c1 117294212 NQRJNAUWJWVSJR-MECVUYKESA-N 495.586 3.686 0 1 JHAF CN(C)CCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 117349059 SLZRQHPTDIRHGH-DEOSSOPVSA-N 492.085 3.509 0 1 JHAF C[C@@H](/C=C1\C(=O)N(C)[C@@](O)(C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 166385650 JWHSXBUUGFTVRQ-XNHVYSJCSA-N 475.027 3.892 0 1 JHAF COC(=O)C[C@@H]1c2ccccc2C2=C(C[C@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC 169354603 GKDCPXQLSLEVQI-YWNZRQFQSA-N 474.513 3.930 0 1 JHAF O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cncc(C(=O)c2cn(C3(CO)CC3)c3ncncc23)c1 169708036 WFOLIXTXHLWCEG-UHFFFAOYSA-N 495.461 3.739 0 1 JHAF CC[C@@H](C)[C@H](C(=O)NCc1ccccc1)n1c(O)c(CCCCN)n(Cc2ccccc2)c1=O 169715828 NBQHRUFVZMWMQW-HYBUGGRVSA-N 464.610 3.589 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](/C=C/CCCc4ccccc4)(CO)C[C@H]4[C@@H](C2)N(C)CC[C@]341 195124658 OESAPSZYHHYFTL-QBNUKFKOSA-N 475.629 3.893 0 1 JHAF CCCc1ccc(C(=O)OC2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 202176011 LPFVWGASCWZGDN-SANMLTNESA-N 484.547 3.718 0 1 JHAF CC(C)(C[C@@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(C(N)=O)c1 299821970 CTEXWUFIJCMWCX-DEOSSOPVSA-N 490.526 3.702 0 1 JHAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299880800 MWMQWZXOYURWRF-UDZXTKBFSA-N 473.573 3.573 0 1 JHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C)c(C)c3[nH]2)cc1 586933361 MNSCBQLBEUSXOQ-UHFFFAOYSA-N 462.531 3.924 0 1 JHAF Cc1cncc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586943626 GVAVTLHOAGMCGF-IBGZPJMESA-N 466.611 3.634 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)cc(F)c2[nH]1 586945759 LHLSKJMKTRZSCI-CYBMUJFWSA-N 468.348 3.897 0 1 JHAF COC(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2n1 586956725 UAJVVDIQRNOXIT-UHFFFAOYSA-N 468.922 3.816 0 1 JHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1 587231788 QVPHEQZRLLXDCJ-UHFFFAOYSA-N 452.408 3.668 0 1 JHAF O=C(c1c(CO)oc2cc(Br)cnc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 587276994 YMUPTFCASUCYDT-GFCCVEGCSA-N 497.342 3.505 0 1 JHAF COc1cc2c3c(c1)O[C@H](c1c(Cl)ncnc1N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587423398 XXKRJHMQXZJIJU-YWZLYKJASA-N 486.956 3.684 0 1 JHAF CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587848289 HWYFGHHTJOBSEC-FKIZINRSSA-N 472.424 3.634 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](c2nc3ccccc3[nH]2)S(C)(=O)=O)N1 587850886 TYSXXHMAGGZLBC-APEXYLGGSA-N 452.349 3.826 0 1 JHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(N1)C(N1CCOCC1)=CSc1ccccc12 962973149 VCLSBPMVAVCDAX-OPAMFIHVSA-N 464.921 3.740 0 1 JHAF c1ccc(CCN2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1772590351 HLEBHJDGJVLHOM-UHFFFAOYSA-N 452.606 3.714 0 1 JHAF CC(=O)N1CCN(c2cccc(-c3cc(-c4cc(C(C)C)no4)c4c(N)ncnn34)c2)C(=O)C1(C)C 1772601096 HKWVCVJQQSQYHI-UHFFFAOYSA-N 487.564 3.731 0 1 JHAF CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3ccc(C(=O)N4CCCC4)cc3)c2C2CC2)C1 1772651552 ICPVWPGMRQXDQT-UHFFFAOYSA-N 477.609 3.691 0 1 JHAF O=C(NC[C@H](Cc1ccccc1)N1CC[C@](O)(C(F)(F)F)C1)C1(c2ccc(F)cc2)CCC1 1857644398 WSJNOMFLZGTWKZ-XUZZJYLKSA-N 464.503 3.974 0 1 JHAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccccc3C)cc2c1C(N)=O 1857657008 RVOMOPAXZOYDDN-UHFFFAOYSA-N 460.581 3.984 0 1 JHAF CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)C=Cc2ccccc2)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356337268 WVYPBVOSAZSUAV-MPKDPQEWSA-N 489.616 3.920 0 1 JHAF C[C@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C 2356418186 BXOOMEVXQLFLRI-CICCZXEKSA-N 474.638 3.559 0 1 JHAF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)C=CCCC=CCC[C@@H]1C 2356458248 JMMMWKAJHBCSAV-SDAMWNBASA-N 459.583 3.566 0 1 JHAF Cc1c(Br)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C(CO)[C@@]12O 2356867756 WVNDEZRWZBQWIL-ILJYVYKSSA-N 481.383 3.820 0 1 JHAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2ccc(Cl)cc2)c1 95571283 OZCPBFZRNMTTAH-XZOQPEGZSA-N 483.996 3.651 0 3 JHAF COc1ccc(OC)c(NC(=O)C2=CC3=N[C@@H](c4ccc5c(c4)OCO5)C[C@H](C(F)(F)F)N3N2)c1 104007755 JVQQLDNRMRQYQB-JLTOFOAXSA-N 490.438 3.550 0 3 JHAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4054801 JVCLATJFFXHDCD-IFMALSPDSA-N 490.000 3.916 0 1 JHAF 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 13815069 WWSWYXNVCBLWNZ-GQAYNJGASA-N 458.473 3.560 0 1 JHAF COc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O 14697288 JRKFVXPFQQFSJD-NIYFSFCBSA-N 450.487 3.926 0 1 JHAF biogenic CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1 26830911 HVHRESFBGRZSMS-VWLOTQADSA-N 496.633 3.877 0 1 JHAF O=C(CCN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21)N1CCOCC1 45496007 SLSYLVMPULFUBI-UHFFFAOYSA-N 468.355 3.705 0 1 JHAF COc1cc2nc(N(C)CCN(C)C(=O)c3ccoc3)nc(NCc3ccco3)c2cc1OC 82118084 UORVBZUIVCQUSV-UHFFFAOYSA-N 465.510 3.654 0 1 JHAF COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@@H](C)CO3)c1 95690883 XDWPDFGHDYXRAH-YTZAWJCFSA-N 484.597 3.775 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@H]1CN(C)CC1CC1 95832999 QYVWEXXOSKTAFO-GLDPYIMESA-N 486.657 3.703 0 1 JHAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NC4CCCC4)O[C@@H](CO)[C@H]2O3)cc1 95899289 MQZMZUQPMMHGMN-GUAAGHCTSA-N 495.576 3.783 0 1 JHAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95906041 VUQPFCOJAYMMRA-XUVXKRRUSA-N 457.398 3.718 0 1 JHAF CS(=O)(=O)c1ccccc1COc1cccc(NC(=O)C2CCN(c3ccncc3)CC2)c1 96285757 UAUDSUZTSCORBV-UHFFFAOYSA-N 465.575 3.919 0 1 JHAF O=C(NC1CCC2(CC1)NC(=O)N(CCOc1ccc(F)cc1)C2=O)Oc1ccc(Cl)cc1 103182273 HOUWELIAQNWSMI-UHFFFAOYSA-N 475.904 3.880 0 1 JHAF CCC(=O)N1N=C(c2ccc(N3CCOCC3)cc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 103205741 BNPIGGCTYCQROE-NRFANRHFSA-N 453.539 3.637 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)cc2F)CC1 104251052 ULRJCBFZMUOISP-GGAORHGYSA-N 493.410 3.978 0 1 JHAF O=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)CCc1cccc3ccccc13)CC2 114702341 FDGWNPDUAYLQBO-UHFFFAOYSA-N 453.608 3.655 0 1 JHAF CN(C)CCN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(C)(=O)=O)cc1 118253077 KFHFYBJHDXCIRL-SFTDATJTSA-N 457.423 3.935 0 1 JHAF CCCCC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)C(=O)[C@@H](C)/C=C(\C)[C@@H]2C[C@H](O)C[C@](O)(CC(=O)O1)O2 137276671 GEJXYOJDTGLZJE-HQIDPIFRSA-N 480.642 3.986 0 1 JHAF O=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1 143688964 PTJHEVIXJXGYQL-HNNXBMFYSA-N 494.420 3.971 0 1 JHAF OC1CN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nc3)CC2)C1 169706923 VKWVMZJDIBGOSR-UHFFFAOYSA-N 484.608 3.879 0 1 JHAF CC(C)c1ccc(-c2noc([C@@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)cc1 221668625 YFKNDHLPDVXSMU-PBFPGSCMSA-N 456.478 3.668 0 1 JHAF CS(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 224780061 UMMOWMVAZSAQIA-UHFFFAOYSA-N 496.429 3.850 0 1 JHAF Cn1c2c(cc(S(=O)(=O)c3ccccc3)c1=O)CCc1c-2cnn1-c1cccc(Cl)c1 473081771 DETWHFACRBXMAA-UHFFFAOYSA-N 451.935 3.823 0 1 JHAF CCN(CC)c1ccc(-c2nn(-c3nnnn3-c3ccccc3)c(=O)c3ccccc23)c(O)c1 587667666 OXGXRLCQEZSBQX-UHFFFAOYSA-N 453.506 3.580 0 1 JHAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587772642 WANXVINQCLYOHU-PYDTXJQDSA-N 455.368 3.830 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccccc2Br)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962625563 FHYSWHWPOLFTOX-QKFKETGDSA-N 476.367 3.719 0 1 JHAF O=C(c1cnc2ccc(F)cc2c1N1CC2(CCCCC2)C1)N1CCN(C(=O)C2CC2)CC1 1857762295 MBJYXSTVYPCPKE-UHFFFAOYSA-N 450.558 3.839 0 1 JHAF 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 2356306614 OQVHXRSFXFNVKK-DUJVALEJSA-N 492.664 3.736 0 1 JHAF CC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@]2(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@H]32)[C@H]1O 2356551938 XTAQJIXEGQHTGP-IZQKOQPESA-N 494.669 3.897 0 1 JHAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356627738 VAODGDRISISYGZ-KSSIWTPESA-N 457.640 3.760 0 1 JHAF COc1cc(CCC(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1OC 2635145 OQJFODJMTLDUGI-UHFFFAOYSA-N 457.310 3.837 0 3 JHAF CC[C@@H](C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC 61959579 MLOQHJFPHVSLNR-KKLAWXHPSA-N 474.623 3.659 0 3 JHAF COCCN1CC(=O)N2C[C@@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2128412 GGZPIALVGOOZNR-WTYVLRPYSA-N 491.588 3.642 0 1 JHAF biogenic CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(OC)c2)c1=O 12358347 OLSNNSDAOCWUDV-UHFFFAOYSA-N 467.566 3.929 0 1 JHAF COc1ccc(-c2cc([C@@H](CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)cc1 14957075 XSPQZTPEIVTUKK-QGZVFWFLSA-N 474.473 3.538 0 1 JHAF COCC(=O)Nc1ccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@@H]5C4)ncnc3o2)cc1 28022146 QARNNIAFWNNLSR-RBBKRZOGSA-N 484.560 3.580 0 1 JHAF CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 43746575 GZYVIUPNRWYDRW-ARNLJNQMSA-N 472.589 3.695 0 1 JHAF biogenic CNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O 66074429 MHTCXZXUAVEKNS-UHFFFAOYSA-N 468.985 3.718 0 1 JHAF CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1 66156315 IBBNUUQERKBQKT-UHFFFAOYSA-N 465.619 3.725 0 1 JHAF COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 82180725 TYNZQMIOUFZVGN-XMMPIXPASA-N 499.652 3.840 0 1 JHAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1 82193470 XHQANKGHWTZBRQ-UIOOFZCWSA-N 488.584 3.619 0 1 JHAF CN(C)CCCNc1nc(-c2ccc(Cl)cc2NC(=O)CCN2CCOCC2)nc2ccccc12 95558649 IHNRSPKCGKDZJI-UHFFFAOYSA-N 497.043 3.975 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 95699765 SBQZUFPLSSRFQX-RHGYRFJNSA-N 481.568 3.780 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21 95891626 MMIZJRQVJJRXBP-BKULYWANSA-N 495.551 3.517 0 1 JHAF COc1ccc(-c2ccc(OC[C@@H]3C[C@@H](C(=O)NS(=O)(=O)c4ccccc4C)O[C@@H]3C)cc2)nc1 100060211 BGXAOTTWXYPIQN-WWEVIYMKSA-N 496.585 3.743 0 1 JHAF in-vitro COc1ccc2ncc(F)c(CCN3[C@@H]4CC[C@@H]3CC(NCc3cc5c(cn3)OCS5)C4)c2n1 100089030 DIAYZCKMYJLRDW-QZTJIDSGSA-N 481.597 3.942 0 1 JHAF CN(C)C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2F)c1 114348256 HAWOAWLBNXPWTR-JOCHJYFZSA-N 472.524 3.835 0 1 JHAF COc1cc([C@H]2C(C#N)=C(N)Oc3c2ccc2ccc(N)nc32)cc(Br)c1OC 139953240 SIXQYVMJRDCCKD-QGZVFWFLSA-N 453.296 3.815 0 1 JHAF Cc1ccc(-n2nc(C3CCN(C[C@H]4CCOC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 145882442 WAPZARJKCCNHPC-HXUWFJFHSA-N 485.592 3.692 0 1 JHAF O=C(c1ccc(F)cc1)[C@@H]1CCN(CCn2nc3n(c2=O)CCCC3)C[C@@H]1c1ccc(F)cc1 169362714 IDCGUXMXNTZBLV-DHIUTWEWSA-N 466.532 3.648 0 1 JHAF C[C@@H](Oc1ccc(N2CCC3(CCC(O)(CN4CCCC4=O)CC3)C2=O)cc1)C(F)(F)F 169701641 CMAXOQUSNNPGSO-NYYVNYEXSA-N 454.489 3.667 0 1 JHAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 201108578 BRPZCJGSKSDYMD-MATUZCBOSA-N 482.646 3.934 0 1 JHAF COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)OCc2ncccn2)cc1Cl 204057588 IMXBLVJBNGJENV-UHFFFAOYSA-N 492.923 3.872 0 1 JHAF Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C4CC4)c3N3CC[C@@H](N)[C@H](F)CC3)c(N)s2)c1 209925068 CYSBHVUICGXWOH-IAGOWNOFSA-N 487.580 3.889 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(F)c(OCC23CC4CC(CC(C4)C2)C3)c(Cl)c1F 216269813 VNGMIEBTVGHXLQ-UHFFFAOYSA-N 474.957 3.894 0 1 JHAF NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc(CN4CCCCC4)cc32)CC1 254094423 VMVVFZRSSKDHBL-AQYVVDRMSA-N 459.594 4.491 0 1 JHAF CCOC(=O)[C@H](C)N1[C@@H](C)[C@H](c2ccccc2)Oc2cc(Br)ccc2S1(=O)=O 254100947 CESWJRIAVDLFFM-CKFHNAJUSA-N 468.369 3.914 0 1 JHAF CN1CCN(c2ccccc2Nc2ncc3c(=O)n(-c4ccccc4Cl)c4nccn4c3n2)CC1 299825133 WPBGLKPTQWXSMS-UHFFFAOYSA-N 486.967 3.577 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299887218 YLWBTIRXKBFOGL-RCZSKKKRSA-N 473.932 3.755 0 1 JHAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3CC[C@@H](O)CC3)nc1-2 586899787 SEWJXJUFAFJTNN-OTVXOJSOSA-N 458.501 3.504 0 1 JHAF NS(=O)(=O)c1c[nH]c(-c2nc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3[nH]2)c1 586930023 LWDRCJQANWLDTN-UHFFFAOYSA-N 467.404 3.616 0 1 JHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(C(=O)OC)c(OC)c4[nH]3)ccc2s1 587033860 OAFYHMSITHVBFW-UHFFFAOYSA-N 497.529 3.905 0 1 JHAF COC(=O)c1cc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2cn1 587130778 QHYXWWRTRPELIJ-UHFFFAOYSA-N 450.405 3.962 0 1 JHAF COc1cc2c3c(c1)O[C@](c1cnn(-c4cccc(C(=O)O)c4)c1)(c1ccccc1O)[C@@H](C2)C3=O 587433238 WRFFNJXYNPNOMZ-KDYSTLNUSA-N 468.465 3.976 0 1 JHAF CCOc1ccc(-c2nn(C(=O)[C@@H]3CCc4nnc(C)n4C3)c(=O)c3ccccc23)cc1OCC 587670850 UMKCXOBYGDFSGJ-GOSISDBHSA-N 473.533 3.664 0 1 JHAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCNC(C)=O 587753679 HTTQJIOYMNPPIA-LAJNKCICSA-N 451.336 3.735 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587760815 LIVVCCWIMRTZDN-IGMHASDESA-N 475.358 3.539 0 1 JHAF CC1(C)Cc2oc(=O)c(NC(=O)c3ccccc3)cc2[C@@]2(C1)NCCc1c(C(=O)O)cccc12 963131133 MMUWEFJQGJXGAE-MHZLTWQESA-N 458.514 3.952 0 1 JHAF COc1cccc(Cl)c1[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963684331 DDVXAPPDZKSJGM-AWRGLXIESA-N 480.948 3.552 0 1 JHAF O=C(N[C@H]1CCC[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1cc(F)cc(F)c1-n1nccn1 1772617645 LDEKGKQHBLFVRS-HOTGVXAUSA-N 452.387 3.722 0 1 JHAF COc1ccc(S(=O)(=O)c2ccccc2-c2cn(-c3c(OC)cccc3OC)nn2)cc1 1857545544 UAJRTZVHKAYAJA-UHFFFAOYSA-N 451.504 3.793 0 1 JHAF CCCc1nn(C)c2c(=Nc3ccc(C(=O)O)cc3)[nH]c(-c3cc(OC)c(OC)c(OC)c3)nc12 1857592121 LBFDFUPXXFGZQV-UHFFFAOYSA-N 477.521 3.872 0 1 JHAF Cc1c(C(=O)N2CCC(c3nc(-c4ccccn4)cs3)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857597473 NDPAGVRGTFWXMX-UHFFFAOYSA-N 487.589 3.703 0 1 JHAF COC[C@H]1CCCCN1CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857599289 SYZQKVLKQALKMA-OAHLLOKOSA-N 471.652 3.895 0 1 JHAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(N(C)C)cc1 2356308700 PCIPILVDGFNFHI-FBLLAGFSSA-N 451.684 3.881 0 1 JHAF CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3nc4ccccc4[nH]3)C(=O)[C@]12C 2356530935 MIEUGRSSEPUTDW-RUZDIDTESA-N 456.458 3.867 0 1 JHAF COC(=O)C1=C[C@@H]2[C@H](C[C@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@H]2C(C)C 2356735954 VHZOZCRALQEBDG-GFRBTFPJSA-N 496.604 3.737 0 1 JHAF CC(C)C[C@H]1COc2cccc(F)c2S(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 96020645 KQVFNZBLKXVDKK-IBGZPJMESA-N 462.522 3.603 0 3 JHAF CCCCO[C@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 4202153 GQIMYNKWYIVQGJ-UKILVPOCSA-N 497.636 3.746 0 1 JHAF COc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1 4238230 JUCNEAUQSMPJAM-OAQYLSRUSA-N 457.534 3.903 0 1 JHAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 4417275 SAIOGDRXBGSEQY-LJGDZFJRSA-N 488.584 3.563 0 1 JHAF O=C(CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O)Nc1ccc2c(c1)CNCC2 13588661 YNPBWLSOCRZJEA-HHHXNRCGSA-N 496.611 3.749 0 1 JHAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)ccc2OC)cc1 13761502 CROFEMTXJUXGTE-MHZLTWQESA-N 476.481 3.840 0 1 JHAF CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1 14945153 KEVIBYPXNNBPSR-UHFFFAOYSA-N 454.556 3.674 0 1 JHAF O=C(CCCN1CCN(c2ccccc2F)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1 29123675 ATMPVQBQLBUPIT-UHFFFAOYSA-N 499.590 3.743 0 1 JHAF OC[C@H]1O[C@@H](n2c(SCc3cccc(Cl)c3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 32138360 GTWIUXRXRUXSBZ-BRSBDYLESA-N 475.781 3.900 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 82214232 ZUXIGSOXIICEIT-MOXGILHDSA-N 496.604 3.524 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C 95679750 BTAOTOCUULXROM-MHPIHPPYSA-N 493.604 3.682 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)NC[C@H]1C 95687471 XXRTVYZBLVRFRW-GTQRCTGISA-N 476.524 3.702 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)Cc1cccnc1 95708518 YMTIGPHBWRMBLX-CEYNDMKZSA-N 478.568 3.635 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2 95889347 RVBUFKBZPAYNJR-ZFJSRUIDSA-N 497.567 3.651 0 1 JHAF COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)cc(OC)c1 96273432 PPONGHFFKCQUGP-HHHXNRCGSA-N 459.546 3.527 0 1 JHAF Cc1c(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cnn1-c1ccccc1 100272819 NZEPIQWLNFROOQ-FGZHOGPDSA-N 456.527 3.789 0 1 JHAF C[C@@H]1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)C[C@@H](C)N1 117729997 PWBODTNILUJYGE-IAGOWNOFSA-N 462.602 3.573 0 1 JHAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNS(=O)(=O)C(C)C)c2c1C 118819441 WDIQQAHWWWDJEO-LBPRGKRZSA-N 496.586 3.764 0 1 JHAF CC1(C)c2[nH]nc(Nc3nc(Cl)nc(Cl)n3)c2CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1 147483128 HIJDDKBPFPKONO-DGCLKSJQSA-N 459.341 3.962 0 1 JHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(CCc3ccccc3)n2)CN1 169707047 SKTWOJWAUXIEHQ-QGZVFWFLSA-N 458.440 3.766 0 1 JHAF COc1cc2nc(N3CCC(CNC(=O)/C=C\c4cccc(C)c4)CC3)nc(N)c2cc1OC 206832409 XMWJBGYDWDPLTM-FPLPWBNLSA-N 461.566 3.584 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCC4)ncc3Br)C2)cc1 261136272 MCMZFHFHHKQPCO-HNAYVOBHSA-N 474.403 3.694 0 1 JHAF COC(=O)CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1=O 299867136 XJPVNXVSQFKKKD-WQRHYEAKSA-N 474.922 3.957 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc5c(cc4[nH]3)OCO5)cccc12 586943593 FYDONADMWWZTBY-SFHVURJKSA-N 495.605 3.659 0 1 JHAF CCOC(=O)Cc1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1 586944992 AMHQKWSSJWDCLN-UHFFFAOYSA-N 461.590 3.937 0 1 JHAF CC1=C(c2ccc3nc(-c4sccc4S(=O)(=O)NCc4cccs4)[nH]c3c2)NNC(=O)C1 586947210 YZAOQIDAQJOXCL-UHFFFAOYSA-N 485.616 3.587 0 1 JHAF Oc1nc(O)c2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c2n1 587121238 YTASNVWWOCYDFD-UHFFFAOYSA-N 492.215 3.922 0 1 JHAF C[C@H](N1CCN(CCO)CC1)[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587378650 WBOXHJJLPUXRLX-STNVRERYSA-N 496.604 3.846 0 1 JHAF CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769082 NAGJLMDDOJTKIP-FATZIPQQSA-N 474.374 3.581 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587835556 POSGTXWPBKEAPM-IPQOISQHSA-N 478.314 3.535 0 1 JHAF O=S1(=O)C[C@H]2CN(Cc3ccccc3)C[C@H]1[C@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962628254 AGYYHISQKZHVIC-MGKFZYPRSA-N 499.680 3.558 0 1 JHAF CNc1nc(N)c([C@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)s1 962642799 RFLUOYZYJOJXMW-LHSJRXKWSA-N 478.496 3.865 0 1 JHAF CN1CCN(Cc2ccccc2[C@@]2(c3ccccc3F)NCCc3ccc(C(=O)N(C)C)cc32)CC1 962929654 VIDVNWSTJCJOHD-PMERELPUSA-N 486.635 3.713 0 1 JHAF O=c1ncccn1C[C@@]1(c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962955670 LNORETYKXAJGPR-DEOSSOPVSA-N 455.480 3.857 0 1 JHAF Cc1onc(C(=O)O)c1COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962977402 PIEOZIJOQJYRLL-VQIMIIECSA-N 478.835 3.880 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](CCN2CCOCC2)(c2ccccc2)N1 963192075 ZLHQQAHOOGGCBP-AVRDEDQJSA-N 468.903 3.924 0 1 JHAF COc1ccc(S(=O)(=O)NCCNCCCc2ccc(-c3c[nH]c4nccc-4c3)cc2)cc1 1857555201 IXTCKVAEMKSVSQ-UHFFFAOYSA-N 464.591 3.691 0 1 JHAF CCn1c2ccccc2c2cc(NC(=O)CNC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21 1857753230 WDMBTNQPADTNPM-UHFFFAOYSA-N 477.586 3.905 0 1 JHAF CC(=O)n1cc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21 13118575 PTZPZELONRALLA-WXVAWEFUSA-N 490.556 3.583 0 3 JHAF CC[C@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O 36382448 NGVRWDYALDLVEY-LJQANCHMSA-N 463.973 3.589 0 3 JHAF CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1 198838231 BAKNYTXQGBDDFH-VXKWHMMOSA-N 453.970 3.594 0 3 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN(CC)CC)c1 4041054 RMYCOGVTTJTLOS-UKILVPOCSA-N 452.599 3.701 0 1 JHAF Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC2(CC(=O)O)CCCC2)n1 8623095 NOPUPYZYYSNXDI-ZCNNSNEGSA-N 466.582 3.764 0 1 JHAF biogenic N[C@@]1(C(=O)O)[C@@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582259 OMVRQJQIICFOPM-QBAQHBBDSA-N 454.281 3.693 0 1 JHAF CCOC(=O)CN1C(=O)[C@H](NC(=O)N[C@@H](C)c2ccccc2)N=C(c2ccccc2)c2ccccc21 13732616 GGAUMLUJTJWGNY-SIBVEZHUSA-N 484.556 3.820 0 1 JHAF Cc1ccccc1-c1ccc(CN2CCc3nnc(CNC(=O)c4ccccn4)n3CC2)cc1 19953246 GOCAFCABRZWSMH-UHFFFAOYSA-N 452.562 3.637 0 1 JHAF CC(C)(C)n1nnc(C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1 26820011 VTYNAOFVUPXGON-DDVDASKDSA-N 498.530 3.808 0 1 JHAF COc1cc(C)c(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)cc1OC 27988773 FXRKWCUKVZCRPR-UHFFFAOYSA-N 456.992 3.590 0 1 JHAF O=C(O)C[C@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1 28385950 XPCUCEYCQAAQCL-NRFANRHFSA-N 465.550 3.598 0 1 JHAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc3c(c2)OCO3)N2C1=N[C@@H]1CCC[C@@H]12 28755356 IWXBORTYEJUAOP-UXHICEINSA-N 469.545 3.824 0 1 JHAF CCOC(=O)c1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 28819224 VWGRLWPRRFCGPX-UHFFFAOYSA-N 483.471 3.790 0 1 JHAF C[C@H](Cc1cccc(CC(=O)NC2C3CC4CC(C3)CC2C4)c1)NC[C@H](O)c1ccc(O)c(CO)c1 29131021 WRLUQNUQKYKGQM-KJUBBHRMSA-N 492.660 3.622 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21)c1ccccc1 36153361 BCHRVCDBKIFELQ-MOUTVQLLSA-N 476.573 3.621 0 1 JHAF COC(=O)c1coc(CN2CCN(C(=O)CC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 66252846 PKRATVHTLWIIFB-UHFFFAOYSA-N 469.488 3.606 0 1 JHAF COc1ccc([C@H]2CC(c3cccc(N(C)C)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 70459632 JTBDGKVJOFGHCR-XMMPIXPASA-N 450.564 3.764 0 1 JHAF CN(C(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)C12CC3CC(CC(C3)C1)C2 71341963 CAZOJYIUGWSKOV-UHFFFAOYSA-N 494.665 3.971 0 1 JHAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H]2CCCCNC2=O)cs1 82074772 VZIMZPMBRUBVNJ-SFHVURJKSA-N 493.589 3.598 0 1 JHAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129172 JJWCXXMGNZVSSV-HNNXBMFYSA-N 489.498 3.980 0 1 JHAF O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(OCc3ccccc3)c2)o1 84723421 YYHWOHWYYNVNBM-UHFFFAOYSA-N 472.505 3.876 0 1 JHAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]1C 95679802 WXKSNCNXBHOXJK-XLNZFTOWSA-N 487.641 3.948 0 1 JHAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1ccccc1OC)[C@@H](CO)N2 95878347 OXSSSMCRCDJBSX-KCVHQNEMSA-N 480.586 3.909 0 1 JHAF COC(=O)c1ccc([C@@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2Cc2ccncc2)cc1 100277204 LJSVXWVJXUZYAZ-DHIUTWEWSA-N 468.465 3.766 0 1 JHAF COc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3c4ccccc4nc-3c2O)cc1OC 102485914 LWWGPEPDTDTSEU-INIZCTEOSA-N 494.573 3.635 0 1 JHAF C[C@@H]1CN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCN1S(=O)(=O)c1cccs1 103238928 PGKMOZLFWLFGIV-GFCCVEGCSA-N 488.475 3.960 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 104561153 ZZRZZUJRCVEZPC-UDDWMFPDSA-N 477.671 3.507 0 1 JHAF CN(C)CCNc1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3F)c2n1 148093166 XWAUVNCJGSVRJC-UHFFFAOYSA-N 493.547 3.814 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@@H]3CCCCO3)CC2)C1 149206358 JJHCRERUIDJGGR-NBCNXNJRSA-N 491.558 3.989 0 1 JHAF C[C@@H]1CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@H]2[C@@H]3C[C@@H]4C[C@]21C[C@@]4(C)O3 169293799 SGVMATNPYFJZIR-WODXCCMSSA-N 457.523 3.704 0 1 JHAF COc1cc(NC(=O)[C@@H](CC(=O)c2ccc(C(C)C)cc2)N2CCN(C)CC2)cc(OC)c1 169333755 RJODTGUKPWQRSI-XMMPIXPASA-N 453.583 3.655 0 1 JHAF O=C(Nc1cc(C2CCNCC2)nn1-c1ccc(OC(F)(F)F)cc1)c1cnn2cccnc12 204759417 LOGXEEHMURNSBS-UHFFFAOYSA-N 471.443 3.533 0 1 JHAF CCc1ccc2nc(-c3ncsc3N3CCN(C(=O)Cn4cnc5cccnc54)[C@H](C)C3)[nH]c2c1 205451459 TZXSPFRSJKKIHO-MRXNPFEDSA-N 486.605 3.731 0 1 JHAF COc1ccc(Cl)cc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3ncc(F)s3)ccc12 215520872 TVZIDQJDJPVINM-UHFFFAOYSA-N 466.903 3.649 0 1 JHAF COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)cs2)c(F)c1 221411161 QIRZINVCBCJSBS-VBQJREDUSA-N 481.500 3.600 0 1 JHAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(-c3ccccc3)cc2)C(=N)N)[C@H]1NC(C)=O 299831485 DVLZWLMDRYHSJY-JIMJEQGWSA-N 492.620 3.911 0 1 JHAF Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c1 299882027 PBEAMYWMLPJQRX-YCSIXTNKSA-N 475.637 3.954 0 1 JHAF O=C(O)c1cc(Br)cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587111329 DVVXRTDLONDICD-UHFFFAOYSA-N 467.205 3.744 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1c(N3CCSCC3)nc3c(C)cccn3c1=O)CC2=O 587500048 PXCAHEICYJITKI-FQEVSTJZSA-N 465.575 3.921 0 1 JHAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 587772801 XAPNKWSTEUUOLR-KPWVOAKYSA-N 475.314 3.903 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCn1cc(Br)c(C)n1 587866409 CFRGOBFMJCRQPP-UHFFFAOYSA-N 458.238 3.970 0 1 JHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 587872656 PTEPVHSZELEZOV-SFHVURJKSA-N 457.527 3.829 0 1 JHAF Cc1c2c(nn1C)[C@@](c1ccc(CC(=O)O)s1)(c1ccc(Cl)cc1Cl)N[C@@H](C(=O)O)C2 962702557 BBMFGTRRZZDUSI-IERDGZPVSA-N 480.373 3.615 0 1 JHAF CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962766392 OCCVTRWVKUUHCY-QAPCUYQASA-N 460.374 3.961 0 1 JHAF COC(=O)[C@H]1C[C@]2(C=C1C)c1c(ccc(OC)c1OC)CCN2C(=O)C(=O)c1c[nH]c2ccccc12 963807960 NRINHJOVAOBSCY-HMILPKGGSA-N 488.540 3.787 0 1 JHAF CC(=O)N1Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C[C@@H]1C 1772597828 BEIMMJQYRZFALE-ZDUSSCGKSA-N 481.494 3.773 0 1 JHAF C=CC(=O)N1CCC[C@H]1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772652936 IFAFHAYKWFEZCA-SFTDATJTSA-N 457.534 3.975 0 1 JHAF O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1 1857653490 ASYNXNRICMXYTA-UHFFFAOYSA-N 461.361 3.526 0 1 JHAF O=C(O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1 1911581616 OOHSFJBWQHJQBM-XMMPIXPASA-N 458.514 3.771 0 1 JHAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCC(=O)O)n([C@H](C)c1ccccn1)c(=O)n3C 1911585873 WONGTYALYZMAGG-CQSZACIVSA-N 473.489 3.628 0 1 JHAF 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 2356317320 GTWRCUQXIDEJJF-BUTGKZMDSA-N 478.637 3.693 0 1 JHAF CC(=O)OCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccccc1 2356372214 ADXJNOCPGCJSMM-JWQCQUIFSA-N 460.530 3.544 0 1 JHAF C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)CCCC5)o3)cc2)C[C@@H](C)O1 6529510 LRAISWDORRHOKD-IAGOWNOFSA-N 496.589 3.666 0 3 JHAF O=C(c1cccs1)N1CCC[C@@H](c2nc3n(Cc4c(Cl)cccc4Cl)[nH]nc-3c(=O)n2)C1 103984135 ZJLDYUPNGICUTL-GFCCVEGCSA-N 489.388 3.903 0 3 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4043635 SLMZRXCWDBWCMC-KNAFXUBQSA-N 451.567 3.663 0 1 JHAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 4044794 HXKLIASSYMKXEY-GGBSJPMNSA-N 462.594 3.705 0 1 JHAF CN(Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)no1)c1ccccc1 12482730 XAMUFYPNHXUKSE-ZEQRLZLVSA-N 487.648 3.818 0 1 JHAF biogenic C[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 28115999 KOEVWKMMAOCHDS-JXFKEZNVSA-N 489.410 3.566 0 1 JHAF Cc1ccc(C(=O)OC[C@@H]2O[C@@H](N3C=CSCC3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1 29346056 OMOWRCWFMZVZAC-FUPPJEDESA-N 467.543 3.847 0 1 JHAF CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CC4)[C@H](C(=O)N[C@@H]4CCCC[C@H]4C)[C@]34C=C[C@H]2O4)cc1 33712397 PMWWZXZCGZKVKZ-FDKLQZMWSA-N 491.632 3.756 0 1 JHAF CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 36066341 QPLIHXLWMJVEKT-AENOVAKBSA-N 479.621 3.640 0 1 JHAF CNC(=O)c1cnc(N2CCN([C@@H]3CCN(Cc4ccc(Cl)cc4)[C@@H](C)C3)CC2)c(Cl)c1 45254742 JFLKYMMSUKNRQT-LAUBAEHRSA-N 476.452 3.923 0 1 JHAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 53045249 XZLSTDFFFYMQHP-QNMIOERPSA-N 489.524 3.904 0 1 JHAF CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCCCC5)ncnc4c23)CO1 64539813 BKXJRDHFHIAHRW-UHFFFAOYSA-N 482.654 3.825 0 1 JHAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3ccccc3Cl)c(-c3ccccc3F)n2)C1 82152514 HRTWKBZPVSEFEJ-MRXNPFEDSA-N 467.932 3.568 0 1 JHAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](Cc1ccccc1)N2 82205131 UCKHROHPNFFATA-QFIPXVFZSA-N 472.520 3.552 0 1 JHAF CNC[C@@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95846599 FXDXYRRSNQUVQL-HOIFWPIMSA-N 494.617 3.502 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@@H]34)cc2)c1 95873163 XMLJQETZAVMGAZ-HZFUHODCSA-N 489.660 3.997 0 1 JHAF CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O 96285509 BLUPXWDSMIGSEC-RDPSFJRHSA-N 486.616 3.858 0 1 JHAF CNCCCCNCCCCNCc1ccc(CNCCCCNCCCCNC)c2ccccc12 96923812 LIVFGVJUEUZVMV-UHFFFAOYSA-N 498.804 3.758 0 1 JHAF Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2)c1C 103225707 IXVCJGJKKZSMNG-BFMBIBTESA-N 457.574 3.967 0 1 JHAF CCc1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1 103254513 IRYXZIUDUXZBQB-NRFANRHFSA-N 463.416 3.590 0 1 JHAF COc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cc1Cl 168582015 LPMLMXFVGZGRQY-WNXIRNOKSA-N 486.056 3.785 0 1 JHAF NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 205050814 KGRBDOGVPADNLL-AFBRZQFHSA-N 469.904 3.529 0 1 JHAF O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)cc2)N(Cc2ccccc2)C1=O 473151859 RTXTWDAFCOOMDR-OEAKJJBVSA-N 486.480 3.854 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c12 587019129 HRAADZVLUHOYMA-UHFFFAOYSA-N 456.553 3.505 0 1 JHAF COC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1OC 587170050 NAVVCCUZJUXVRA-IBGZPJMESA-N 469.494 3.565 0 1 JHAF O=C(CCc1cc2c(O)nc(O)nc2nc1-c1ccc(F)cc1)N1C(=O)OC[C@@H]1c1ccccc1 587368323 NKJQTVUVOQQDOW-LJQANCHMSA-N 474.448 3.895 0 1 JHAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)CC(=O)c1cc(C)cc(N)c1O2 587394026 PNSDXOQGZIVWIR-NBGIEHNGSA-N 452.507 3.646 0 1 JHAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556126 NNOIYADUVZOYGL-WVMBUTMQSA-N 475.469 3.519 0 1 JHAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCC(=O)O 587796942 UNBQTECLYSBSTF-DGIBIBHMSA-N 454.292 3.692 0 1 JHAF CC(C)N1CCN(CCNC2CCN(c3cccc(NC(=O)NCc4ccccc4)c3)CC2)CC1 618009505 WZGQWELWBURTEU-UHFFFAOYSA-N 478.685 3.593 0 1 JHAF Cn1ccnc1SCC1=C[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C(=O)CO1 962949427 FNFRJHQJNZUSED-QFIPXVFZSA-N 479.524 3.561 0 1 JHAF O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2O)[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963106053 JKOJNZMRLNBOIM-XFPFGQSGSA-N 463.461 3.881 0 1 JHAF Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(C(=O)N[C@@H]1CC(C)(C)N([O])C1(C)C)O2 1772593411 JIPXOWCNRBSYGL-DWXRJYCRSA-N 489.589 3.559 0 1 JHAF CC(=O)CCCCCOc1ccc2c(OCCn3nc(-c4cnn(C)c4)ccc3=O)ccnc2c1 1857756066 BXOVLOLBFFUHKT-UHFFFAOYSA-N 475.549 3.799 0 1 JHAF CC(=Cc1csc(C)n1)[C@@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@@H](C)CCCC=C[C@H]1O 2356754782 XHORAZNTIGWOJV-YUFUPDIISA-N 493.666 3.847 0 1 JHAF COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCc2cc(OC)c(OC)cc2C1 36384293 MYWUNNNNMGNYFC-AZUAARDMSA-N 481.549 3.650 0 3 JHAF CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(Cc2ccco2)C1=O 203461928 LCFORDQCNUGTSH-NPDDUZGJSA-N 486.609 3.955 0 3 JHAF N[C@H](c1ccccc1)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)c1ccccc1 2004241 MCSFXEVFQLCQGU-VJBWXMMDSA-N 466.474 3.715 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCOCCO 4152098 FJVDEQKJSDTZRG-AHKZPQOWSA-N 474.557 3.969 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)c2c(-c3ccccc3)noc2C)C1 4202183 BQULMFMPDNMZLK-GMAHTHKFSA-N 476.577 3.948 0 1 JHAF O=C(c1cccnc1)[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cn4ccccc4n2)CCO3)C1 11784628 MJXBAFPVBAJEIQ-HSZRJFAPSA-N 495.583 3.859 0 1 JHAF O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2ccncc2[nH]1 13529549 CVXWDCVOOXTCIJ-INIZCTEOSA-N 460.968 3.510 0 1 JHAF O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3cccnc3)cc2)c1Br 14955126 PTBNMQSAVVUNTG-UHFFFAOYSA-N 477.292 3.987 0 1 JHAF CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 16042442 ZVSLQXARACAWHL-GIFXNVAJSA-N 484.600 3.789 0 1 JHAF biogenic Cc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C 26825862 CGQZKFYVAINFRN-RDGATRHJSA-N 454.592 3.988 0 1 JHAF Cc1ccc(C(=O)N2CCCN2C(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1C 28524972 YSIPAFNPSBRQJN-DHIUTWEWSA-N 457.530 3.662 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4cccc5ccccc45)n3)nc2n(CCC)c1=O 29060679 FGNXIPSEQZXSOB-UHFFFAOYSA-N 499.575 3.670 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(N4CCOCC4)nc3)n2)cc1 40919024 CDPNFGOHRPBODK-UHFFFAOYSA-N 481.560 3.822 0 1 JHAF c1cncc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)c1 71317358 VXMIYKLZMPPINV-UHFFFAOYSA-N 450.506 3.853 0 1 JHAF O=C(NCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1 71410676 DKSGYTMSPMXKJU-WXFUMESZSA-N 499.032 3.694 0 1 JHAF CC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1OCC(C)C 72117118 VRYGMBAYZCWWOR-UPVQGACJSA-N 491.588 3.976 0 1 JHAF COc1ccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1 95571991 LQOGJSSHUZPECK-UHFFFAOYSA-N 451.498 3.505 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCCC1)[C@@H](C)CO2 95690937 MAKKLZBPABPJBZ-AXHZCLLHSA-N 487.641 3.948 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCOCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95690988 NJXMLEPFNXRBQS-WZOHSFFVSA-N 489.657 3.658 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(Cc2ccc(-c3ccccn3)cc2)C1 95867858 DPSIIBWTFLKRDP-DEOSSOPVSA-N 454.574 3.639 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)c1ccncc1 95872708 VHVNEVJWYRMESY-IZVMNLJQSA-N 487.600 3.879 0 1 JHAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3Cl)O[C@@H]1CO2 95891458 VEEINOCUCGCBTH-QGCDCVKKSA-N 471.941 3.708 0 1 JHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CNC)CC1 101464539 RUIZXJJVDUVXLK-GASCZTMLSA-N 458.559 3.590 0 1 JHAF COc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)ccc1OCCO 104075636 USSFNZDBOANICH-GAJHUEQPSA-N 457.523 3.597 0 1 JHAF O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1 114600788 FOBZBVWBEVBZHU-UHFFFAOYSA-N 469.007 3.579 0 1 JHAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(F)c2)n1 143744203 KDWJRZJIHLRSGK-PXAZEXFGSA-N 462.403 3.898 0 1 JHAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](N2CCCOCC2)C3)c2ccc(F)cc2O1 144220579 IMLPTBIWFWTZCY-YADHBBJMSA-N 482.556 3.835 0 1 JHAF CN(C)C(=O)c1cc2ccc(Nc3nccc(-c4cc(O[C@H]5CC[C@H](O)C5)ccn4)n3)cc2[nH]1 145317441 MOCJRIPJFKIBSJ-ROUUACIJSA-N 458.522 3.758 0 1 JHAF COc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1 169354642 ZYEFPZVKGCDVEY-FKCDAAJZSA-N 452.570 3.960 0 1 JHAF CC(=O)N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 199684629 IKTMTGFFGGSCKF-RPBOFIJWSA-N 491.053 3.825 0 1 JHAF COCCNC(=O)c1ccc(Nc2cc3cc(-c4cnn(CC(C)(C)O)c4)ccc3cn2)c(OC)c1 207767225 XRJAIBLGIJGYBP-UHFFFAOYSA-N 489.576 3.998 0 1 JHAF COc1cccc(Cc2ccn3nc([C@H](C)Nc4ncnc(N)c4C#N)n(-c4ccccc4)c(=O)c23)c1 209031613 BMVNFWXGNXOBLY-KRWDZBQOSA-N 492.543 3.502 0 1 JHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2cnn(C)c2)cc1F 221671651 XETISXFEDFMUSI-XWCIJXRUSA-N 460.897 3.549 0 1 JHAF CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)/C=C/c2ccccc2)[C@@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O 299840452 WVYPBVOSAZSUAV-VQCDOLLSSA-N 489.616 3.920 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 299875615 DFBDICMKENXODG-FOVJLYNBSA-N 483.584 3.561 0 1 JHAF C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 299882691 QEEUOLOLRMBWNK-GCCWUPBUSA-N 472.585 3.579 0 1 JHAF CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1[C@@H](O)c4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 504627113 PORXCRSLPBANJT-NISTUYTQSA-N 483.649 3.905 0 1 JHAF in-man Cc1ccc([C@]2(C[C@@H](C(=O)O)n3cncn3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587758836 JOMMGNWYOAYORL-GHNFSYLKSA-N 473.346 3.982 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cc(OC)ccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809929 VUJAYMSKWZHIKD-AMXDTQDGSA-N 480.330 3.515 0 1 JHAF CCOC(=O)C[C@@]1(c2ccc(OCC)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962675077 WRHGNVWIVIGFCP-SXOMAYOGSA-N 462.546 3.929 0 1 JHAF Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)[C@@H]5C[C@H]5C4=O)sc23)c1C[C@@H]1CNCCO1 1911572200 VUGIWFWUHWWOHW-IPHXSNPTSA-N 482.005 3.961 0 1 JHAF CC(C)C(=CCO)CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@@H]3O 2356407924 PFMUIIRNBULAKV-KVODOFBDSA-N 476.698 3.974 0 1 JHAF CC(C)[C@@H](O)CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356430148 HRUJIYHHMYANHN-IKDQOLNSSA-N 450.660 3.704 0 1 JHAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3S(=O)(=O)c3c(C)noc3C)on2)c(C)c1 61925588 PJNKYGFEMTULDI-IBGZPJMESA-N 474.539 3.765 0 3 JHAF CCCNC(=O)c1cc([C@@H]2CCCCN2S(=O)(=O)Cc2cccc(C(F)(F)F)c2)on1 61930258 XBFVIPPXYHAARA-KRWDZBQOSA-N 459.490 3.890 0 3 JHAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4075582 MGWMYDCGWLDMQX-CUYJMHBOSA-N 462.594 3.753 0 1 JHAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOC)c1)C(C)C 14967499 QTGWOPLHUYATRN-SWUCNREESA-N 466.663 3.556 0 1 JHAF CC[C@H](C)[C@@H](NC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C)C(=O)O 15956559 MYPBMKRYFCAMOK-LFVRLGFBSA-N 453.491 3.771 0 1 JHAF biogenic CN1CCN(CCCNc2cc(-c3ccc(CN4CCN(C)CC4)cc3)nc3ccccc23)CC1 28244969 NVTOCBFVEVGFFN-UHFFFAOYSA-N 472.681 3.699 0 1 JHAF CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C)cc1 28398155 MZKIGZARWITZSX-TVNLHAPGSA-N 487.685 3.905 0 1 JHAF COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28466794 VAQGZHWWAOIWTA-ARAVYLIXSA-N 495.528 3.689 0 1 JHAF O=C1Nc2ccc(N3CCOC3=O)cc2[C@@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45256079 HTQWMIDJYLWWKA-IBGZPJMESA-N 453.348 3.532 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)NC2CCN(Cc3ccccc3)CC2)cs1 82072208 DMVLJTLMLFSDCX-UHFFFAOYSA-N 478.618 3.719 0 1 JHAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)/C=C/C(=O)O 95563132 BFBNLXLYTNCBES-VAWYXSNFSA-N 496.497 3.916 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C 95679481 RXRDOJBQTCEWFN-KYTVRQNUSA-N 494.636 3.826 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95795986 MYURTGQUXIJGDV-QZTZHPFYSA-N 482.581 3.683 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(CC2CC2)CC1 95796693 MGDQFVBQSWCYMZ-XMMPIXPASA-N 474.605 3.515 0 1 JHAF CCn1nc(C)cc1C(=O)NCC[C@H](Cc1ccccc1)N(C)C(=O)c1cc(C)ccc1-n1nccn1 96282653 HVRDTLXWYSZVKS-HSZRJFAPSA-N 499.619 3.604 0 1 JHAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H]2CCOc3ccc(Cl)cc32)c2ccccc21 148068843 QHOFEKILJVKGHT-LIVBEALHSA-N 499.930 3.806 0 1 JHAF C[C@@H]1CN(c2n[nH]c3cc(NC(=O)N[C@@H](c4ccccc4)C(C)(C)O)ncc23)C[C@H](C(F)(F)F)O1 210820792 VYICCDIGQYHESW-XVSDVWIESA-N 492.502 3.748 0 1 JHAF CCOC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](O)[C@@H]2S1 253664542 KLQUNDOIRWHEPS-ISKHGZDKSA-N 486.586 3.801 0 1 JHAF CC[C@@H]([C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)N(C)C 261096957 FNPLYOUROKYJMC-NBCNXNJRSA-N 492.590 3.760 0 1 JHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299880820 MYDKXYSAOLZLSS-SESVDKBCSA-N 475.586 3.511 0 1 JHAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)c2N)C1 586954407 BEQPQMAKBVSVBK-UHFFFAOYSA-N 460.865 3.682 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C(F)(F)C1 587131956 GQQGNCSWHZYATG-JTQLQIEISA-N 455.405 3.826 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(C(=O)O)cc1)(c1cc(C(=O)O)ccc1C(=O)O)O2 587408122 MPKBDTZWRMJLBX-VWLOTQADSA-N 461.426 3.581 0 1 JHAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cc(Br)c(Br)cc41)[C@@H](C2)C3=O 587417391 KAHWFSISEUYBHX-XTZNXHDOSA-N 465.097 3.815 0 1 JHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCN1CCOCC1 587597417 VCHBMXOUYSLSGV-SHQCIBLASA-N 477.513 3.815 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)(c2ccc(I)cc2)N1 587737397 FEWWMBBHWTUEQS-BTDLBPIBSA-N 476.127 3.963 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cc(OC)ccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587809933 VUJAYMSKWZHIKD-VERVWZFWSA-N 480.330 3.515 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc12 587841416 AYRNMBJKSLRVQH-CVWILIBFSA-N 493.402 3.625 0 1 JHAF Cc1c2c(nn1C)[C@@](c1ccc(CC(=O)O)s1)(c1ccc(Cl)cc1Cl)N[C@H](C(=O)O)C2 962702559 BBMFGTRRZZDUSI-KKSFZXQISA-N 480.373 3.615 0 1 JHAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)[C@@H](C)N(S(C)(=O)=O)CC2 1772615305 MRTDGKOOBSBFRW-OAHLLOKOSA-N 495.596 3.502 0 1 JHAF Cc1ccc(N2N=C(c3ccccc3)C[C@@H]2Cn2cnc3c(N4CCOCC4)ncnc32)cc1 1857653934 GOXFAVYAVGYGND-JOCHJYFZSA-N 453.550 3.655 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61927463 RQKBPQNOTTYBBV-AREMUKBSSA-N 498.551 3.983 0 3 JHAF CCCCCCC(=O)N1CCC(c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)CC1 103960163 DBYCJKHEOOBMEO-UHFFFAOYSA-N 456.978 3.844 0 3 JHAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@H]1CCCO1)c1cc(C(=O)NCc3ccccc3F)ccc1O2 787877 SLINTMXSITZHDE-RCZVLFRGSA-N 495.595 3.729 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1N 791294 REVUSYAQCZWPTG-NFBKMPQASA-N 482.650 3.882 0 1 JHAF COc1cc2c(cc1OCCN1C(=O)c3cccc4cccc(c34)C1=O)N=C[C@@H]1CCCN1C2=O 5939725 ZYVHAFVXOSOXOK-KRWDZBQOSA-N 469.497 3.844 0 1 JHAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)Oc1ccccc1)[C@@H](OC(=O)c1ccc(I)cc1)C2 13779952 XGULPLJUCADFLF-OJAHFUOMSA-N 491.325 3.905 0 1 JHAF CCO/C(O)=C1\C(COC[C@@](C)(O)CO)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 26480238 HZQOMUFDPLLZFN-YZUSEHQASA-N 488.364 3.545 0 1 JHAF Cc1cccc(C)c1NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29471032 RIWWWEKPGGYYMD-JOCHJYFZSA-N 464.562 3.729 0 1 JHAF C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)C[C@@H](c2cc(F)cc(F)c2)CC1 49035388 CGDIEFVZLOERLL-GJZGRUSLSA-N 482.487 3.852 0 1 JHAF Clc1cnc2ccc3c(c2c1CCN1CCC(NCc2cc4c(cn2)OCCO4)CC1)OCCO3 52565634 VUKUJMNZZWMYJN-UHFFFAOYSA-N 496.995 3.622 0 1 JHAF COc1cc2nc(N3CCCN(C(=O)c4ccoc4)CC3)nc(NCc3ccco3)c2cc1OC 82118853 WLUPPOYFDIRPBV-UHFFFAOYSA-N 477.521 3.798 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)CC1CC1 95825956 OICFVEIUUNSOQD-KYTVRQNUSA-N 485.669 3.696 0 1 JHAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N(C)[C@H]2CO 95877528 XYBKEGKWMZWNEC-CHZKFRDHSA-N 464.587 3.925 0 1 JHAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 95891848 LCCOWQLPIDCIES-HFSMHLIXSA-N 486.956 3.501 0 1 JHAF O=C(NCC[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95907023 HAXCBELUUVWPRR-IMFGXOCKSA-N 482.915 3.860 0 1 JHAF CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 95921033 AAXSGFNZEOGOMF-LPHOPBHVSA-N 484.549 3.550 0 1 JHAF in-vitro CN1CCN(C23C[C@@H](NC(=O)CN4CCCC4)C([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 96921591 JMEBOTPBYJXUEW-ABQAWVCCSA-N 486.704 3.935 0 1 JHAF NC(=O)[C@H]1CCCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1 114765571 KEBVEFMIGDGQKK-FQEVSTJZSA-N 465.642 3.848 0 1 JHAF O=S(=O)(NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)c1ccccc1 138098217 XCONSWKVJHPRPW-UHFFFAOYSA-N 453.593 3.628 0 1 JHAF COCc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCn6ccnc6C5)cc4c3)n2)c1 144244555 KGMRJMAHGIBWHE-UHFFFAOYSA-N 480.532 3.762 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)c2ncccn2)c2n1CCOC2)c1ccc(F)cc1Cl 146108582 HKZLSPKCFONREP-IFXJQAMLSA-N 485.947 3.973 0 1 JHAF CC[C@H]1[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)CO)OC(=O)/C(OC)=C/C(C)=C\[C@@H](C)[C@H]1O 169371958 PTZSPTKHUQNZRB-FUHWPFIWSA-N 494.669 3.945 0 1 JHAF O=c1nc(Nc2ccc(Oc3ccccc3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO 200504053 KLZCINWURKWDQT-UHFFFAOYSA-N 464.909 3.635 0 1 JHAF C[C@H](O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C 255218001 HMMWNDUEFHEDLA-CHGMQCRISA-N 496.644 3.772 0 1 JHAF COc1ccc(Cl)cc1CN1C(=O)COc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21 299856917 KYADTRCJWHEAFA-UHFFFAOYSA-N 487.921 3.610 0 1 JHAF O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1 473097174 DCPPWKFRGIUQDU-LJQANCHMSA-N 473.404 3.845 0 1 JHAF Cc1c(NS(=O)(=O)c2ccc3nc(C(C)(C)Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587008302 NICXAZFCJLQQLN-UHFFFAOYSA-N 459.959 3.635 0 1 JHAF CC1=C(c2ccc3nc(Cc4csc(NC(=O)c5cccs5)n4)[nH]c3c2)NNC(=O)C1 587019851 XRKQOSUNGDZLRE-UHFFFAOYSA-N 450.549 3.680 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1[C@@]1(c2c(O)cc(C)cc2O)CC(=O)c2cc(C)cc(N)c2O1 587401854 ZEEBSKNMNUPFLA-AREMUKBSSA-N 479.485 3.707 0 1 JHAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587412279 MSJOLAKPDRPCMR-ZEQKJWHPSA-N 477.469 3.569 0 1 JHAF CCOC(=O)c1nocc1[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586242 JNEIXULJCSLTHS-CJFMBICVSA-N 458.426 3.857 0 1 JHAF COC(=O)C[C@]1(CCNC(=O)OC(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587753905 IFLFRIHMTFZQMQ-YUNKPMOVSA-N 459.356 3.796 0 1 JHAF COC(CNC(=O)c1[nH]c(C)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C)OC 587788915 ARHMXPYJDUZLHC-KPWVOAKYSA-N 482.394 3.680 0 1 JHAF CCOc1c(I)cc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963026905 KSGASDKCCLFDCS-RNODOKPDSA-N 478.330 3.841 0 1 JHAF CCOc1cc([C@H]2NCCc3c(C(=O)O)cccc32)ccc1OCc1ccc(C(=O)OC)o1 963123378 OJPAPLUHXIITKR-HSZRJFAPSA-N 451.475 3.977 0 1 JHAF CCOC(=O)CCC[C@]1(c2cccc(CN3CC=CC3)c2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963493475 WNDJSFZEESZKHR-RBJSKKJNSA-N 478.589 3.648 0 1 JHAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1CCc1ccccc1F 963670231 YROHWIDKGCTSOA-SDHOMARFSA-N 462.521 3.613 0 1 JHAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21 1772618961 SKKIKHFBSXYTQB-NRFANRHFSA-N 457.534 3.967 0 1 JHAF Nc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2ncc(Cl)cc12 1857603250 ZEJSVTIBPWBEHA-UHFFFAOYSA-N 450.395 3.567 0 1 JHAF COc1cc(-c2nc(S(=O)(=O)N3CCC3)n[nH]2)ccc1-c1cnc(OCC(C)C)c(Cl)c1 1857752310 KHGMUIWVIUCUBB-UHFFFAOYSA-N 477.974 3.625 0 1 JHAF CC1=C[C@H](O)[C@H]2[C@](C)(CC[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@]32C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2 2356340638 UJJKLIHXFLEXAX-QKGIPYGVSA-N 456.579 3.650 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4204596 LGUVHSMODKJTER-UZKOGDIHSA-N 473.932 3.755 0 1 JHAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)cc1OC 4296523 YSQSNZCLUYMCSF-GMAHTHKFSA-N 459.974 3.907 0 1 JHAF COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 4334465 LJPOVELWZAXHSA-XMMPIXPASA-N 496.604 3.705 0 1 JHAF COc1ccccc1N1C(=O)[C@H]2[C@H](c3ccc(Cl)cc3)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O 9598100 KOFLJNRRBIBHCS-GRSOWLQASA-N 490.943 3.865 0 1 JHAF N=C(N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(C(N)=O)CC3)c(C(F)(F)F)c2)c1 13441121 GLBXBDIEHKDXLC-OWOJBTEDSA-N 477.487 3.742 0 1 JHAF COc1ccc([C@H]2C=C3CNS(=O)(=O)[C@@H]3C[C@@H]2OC(=O)c2ccc(C(F)(F)F)cc2)cc1 13830721 ITGLOEUDWRNRTM-HSALFYBXSA-N 467.465 3.655 0 1 JHAF COC(=O)[C@@H]1C[C@H](OC(=O)C(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28126079 ZPMWLJMVHFDJNI-XOKLNVNFSA-N 486.439 3.543 0 1 JHAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc1 45322825 HLTGLGLAXGFRAT-UHFFFAOYSA-N 475.658 3.985 0 1 JHAF Cc1c(C(=O)N[C@H](C)CN2CCN(c3ncccn3)CC2)c(-c2ccccc2)nn1-c1ccccc1 45367239 UZIXLCRFLODBNN-OAQYLSRUSA-N 481.604 3.578 0 1 JHAF CC(C)Cn1ncc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1C1CCOCC1 68248248 VFEDEXVFCRFEQD-UHFFFAOYSA-N 465.554 3.667 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)NC[C@H]1C 95693962 HNVRJEXAKGMODG-ZOCZFRKYSA-N 482.606 3.642 0 1 JHAF CCCC(=O)N1CC2(C1)CN(C(=O)Nc1cccc(F)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95796236 UUOQJBGZVSDHFR-JOCHJYFZSA-N 494.567 3.787 0 1 JHAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1 95888235 XYCXFGCSUUFQGN-KAGYGMCKSA-N 467.522 3.583 0 1 JHAF CS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100420048 WIBUMPUGGITLPV-RHDGDCLCSA-N 463.955 3.779 0 1 JHAF CCc1[nH]c2nc(Sc3ccc4ccc[n+]([O-])c4c3)nc(N3C[C@H]4[C@H](N)[C@H]4C3)c2c1Cl 103084810 NOOIHRCNPCCMEM-BDQBCWGISA-N 452.971 3.505 0 1 JHAF COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)CO2 117710041 KJLWLVXGLALEPO-FQEVSTJZSA-N 462.550 3.750 0 1 JHAF CC(C)NCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F 139500854 OEMWFFRHBYYMKQ-OALUTQOASA-N 494.615 3.779 0 1 JHAF CN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cn2)CC1 143338544 IKVNNBYIDXRNMG-IDISGSTGSA-N 450.546 3.754 0 1 JHAF Cn1c(CN2CCC[C@@H](NC(=O)N3CCc4[nH]nc(-c5ccncc5)c4C3)C2)cc2ccccc21 145930606 DAFPVAGDEHFWJA-OAQYLSRUSA-N 469.593 3.696 0 1 JHAF CN(C)CCCN1C(=O)[C@@H](CCCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169317052 FTSXWXUYVXYXAP-VWLOTQADSA-N 462.638 3.776 0 1 JHAF COc1cc(OC)cc(N(CCNC(=O)C2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204150961 ARDLUUQELBPNNT-UHFFFAOYSA-N 472.549 3.712 0 1 JHAF COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCSC(N)=N2)c2cc(Cl)nc(F)c2O3)cn1 205174244 CQIBGGKTTCEBQS-NRFANRHFSA-N 486.916 3.726 0 1 JHAF CCN(CC)C1CN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)C1 205651253 SXHZFBZJXBVSIY-UHFFFAOYSA-N 478.988 3.922 0 1 JHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(C(=O)NC2CCCC2)c(Cl)c1 221915402 XRZIQGOJIJWMMV-IQUTYRLHSA-N 473.961 3.682 0 1 JHAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)c2oncc2C[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@@H]13 253671225 HULSPKHVVAIYNW-VIWMKOJGSA-N 468.506 3.591 0 1 JHAF Cc1cc(C)c2nc(O)c(CN(CCO)C(=S)Nc3ccc(N4CCOCC4)cc3)cc2c1 261089807 DGYOGQOPVFXLTM-UHFFFAOYSA-N 466.607 3.585 0 1 JHAF Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1NCC(=O)O 299827876 OPBHSANQPJBCEE-UHFFFAOYSA-N 497.458 3.588 0 1 JHAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(F)cc2)C1 299879577 KXGRQZXJCBRFLC-ZHALLVOQSA-N 453.562 3.635 0 1 JHAF NS(=O)(=O)c1ccc(CCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 586930809 YYINFFVDDDUPPN-UHFFFAOYSA-N 464.263 3.657 0 1 JHAF CN(CCc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193439 AIEBHOALFUFVKI-UHFFFAOYSA-N 465.517 3.962 0 1 JHAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cnn[nH]3)c(=O)c3ccccc23)c(O)c1 587663454 FVIZYSCLIPUSDW-UHFFFAOYSA-N 460.538 3.982 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(-c3cccnc3Cl)c(=O)nc2O)N1 587703762 HIVABSNEJKHLID-FVINQWEUSA-N 479.737 3.686 0 1 JHAF CSc1nn2c(=O)c([C@@]3(C)NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)cnc2s1 962963654 WWCOBYKCPMCETM-LJQANCHMSA-N 482.553 3.807 0 1 JHAF COc1cccc2c3c(cnc12)CCN[C@]3(C(=O)NCc1ccncc1)c1c[nH]c2ccccc12 963063101 ZHZPBIZILUMJIB-MUUNZHRXSA-N 463.541 3.825 0 1 JHAF COc1cc2c(cc1OC)[C@@H](c1cc(C(=O)O)cc3c1OCOC3)N(C(=O)c1ccccc1N)CC2 963139885 ISQZDYJRWSEVGD-DEOSSOPVSA-N 490.512 3.639 0 1 JHAF CCOC(=O)COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1OC 963182756 PLTBOBFKXWJJRD-UZLBHIALSA-N 487.858 3.998 0 1 JHAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)cs2)CO1 1772582601 WKQPDCHFDUEQDH-UFIJUMAVSA-N 462.935 3.532 0 1 JHAF O=C(Nc1ccc(F)cc1)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1 1857589472 VQNTWTHYUYTDEZ-UHFFFAOYSA-N 477.544 3.550 0 1 JHAF COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc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c1ccc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6ccccc6)nn5)O4)O3)nn2)cc1 15941115 USCZCVALALKYQJ-PWGHIRGTSA-N 456.550 3.999 0 3 JHAF COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 36386428 CXNCNICLULKONP-CBUXHAPBSA-N 472.516 3.523 0 3 JHAF CC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758651 OOUXLCNDLHMLMY-QHCPKHFHSA-N 454.542 3.992 0 1 JHAF COc1ccc(CNC(=O)[C@@H](CC(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 15958457 WNIWICNAYLGUEO-QDPGVEIFSA-N 488.588 3.943 0 1 JHAF biogenic OC[C@@]1(CCc2ccccc2)C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 26002460 HPOFBTJVKIPQOL-DREFJYRUSA-N 475.629 3.814 0 1 JHAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4ccccc4)ccc3CC[C@H]2O)cc1 40876589 PFPGYRGETNAZKV-DNQXCXABSA-N 450.560 3.828 0 1 JHAF C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1 40957478 JPNXEMBKUUKKCS-ORYQWCPZSA-N 452.986 3.928 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4ccc(F)cc4F)CC3)c2c1 45193833 VQKWAVKNQWGKHZ-DEOSSOPVSA-N 457.521 3.688 0 1 JHAF COc1cccc(NC(=O)N[C@H]2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1 45324528 JWYSBCWFKGORAC-KRWDZBQOSA-N 494.552 3.655 0 1 JHAF C[C@H]([C@@H]1CS[C@H]([C@@H]2CSC(c3ccccc3O)=N2)N1)C(C)(C)C1=N[C@@](C)(C(=O)O)CS1 59206755 PHMUZYMDFNDBMZ-SYTOGELYSA-N 479.693 3.936 0 1 JHAF biogenic,in-vitro CS(=O)(=O)c1cc(=O)n([C@@H](CC2CCCC2)C(=O)Nc2ccc(Cl)cn2)cc1Cl 71296024 GRSOLMTXMGKLRL-HNNXBMFYSA-N 458.367 3.714 0 1 JHAF O=C(c1cnc2ccccc2c1)N1CCC[C@H]1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 72137696 LLLJWBWGTOOGEM-QFIPXVFZSA-N 455.562 3.820 0 1 JHAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1ccccc1)C[C@H](Cc1ccccc1)N2 82227952 IEXLCRVEZBIDPF-QFIPXVFZSA-N 456.521 3.846 0 1 JHAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2 88260784 XQNZVPNZMRIJKI-FTJBHMTQSA-N 454.636 3.742 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO 95675763 DFXHLBQSDWHRLL-WEYGHZABSA-N 473.936 3.858 0 1 JHAF COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@H](C)CO2 95692726 MQWQDAVBIBJDRV-HOOSLVGPSA-N 484.597 3.775 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O 95716354 NLOZQMPIFLOJIN-YTZAWJCFSA-N 476.614 3.603 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cncnc3)cc1)[C@@H]2CO 95873872 XNNMBMLPDQOQSL-DSITVLBTSA-N 479.531 3.878 0 1 JHAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2OC)[C@@H](CO)N3)c1 95877872 NWUIWMLTGHKBME-ROSOWXQZSA-N 480.586 3.909 0 1 JHAF Cc1ccc(NC(=O)CSc2nc3sc(C(N)=O)c(C)c3c(=O)n2-c2ccccc2)cc1 98084363 QPRKZFAMIJOIET-UHFFFAOYSA-N 464.572 3.894 0 1 JHAF CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3cnn([C@H]4CC[C@@H](OC)CC4)c3n2)cc1 101313231 ZDYYEIJLRMPBFE-PVPVSOICSA-N 491.596 3.742 0 1 JHAF COc1ccc(-c2n[nH]cc2[C@@H]2SCC(=O)N2n2c(S)nnc2COc2ccc(C)cc2)cc1 103183274 SJBOWQRLIYDYCD-QFIPXVFZSA-N 494.602 3.763 0 1 JHAF COc1ccc(OC)c([C@H]2NC(=O)NC(c3ccc(Cl)cc3)=C2c2ccc(S(N)(=O)=O)cc2)c1 103262443 UIBLICUEAKDJNB-HSZRJFAPSA-N 499.976 3.927 0 1 JHAF CN1CCN(C(=O)N2Cc3c(NC(=O)c4cccs4)n[nH]c3C2(C)C)[C@@H](Cc2ccccc2)C1 114183291 CNROJLFRMNRYRC-SFHVURJKSA-N 478.622 3.753 0 1 JHAF O=C(N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1 114340386 DTCPPZDEDPLHNA-FPOVZHCZSA-N 475.511 3.870 0 1 JHAF Cc1cc(N2C[C@@H]3CCN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@@H]32)nc(C(F)(F)F)n1 116826863 YIGGCJGLRRXREG-YOEHRIQHSA-N 472.446 3.751 0 1 JHAF CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCN)C1=O)c1ccccc1 118686837 MPNJIEHJLOQRCL-AIGMYPEUSA-N 472.633 3.671 0 1 JHAF C=CC(=O)Nc1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc2N)cc1 209735191 VYWMWKFIDRIEPP-UHFFFAOYSA-N 492.605 3.585 0 1 JHAF COc1cc(Nc2nccc(Nc3onc(C)c3C)n2)cc(S(=O)(=O)C2CCOCC2)c1 230565931 BLHHABWYFYEAFX-UHFFFAOYSA-N 459.528 3.530 0 1 JHAF CC(C)(C(=O)NCc1ccccc1)[C@H]1C(=O)Nc2cccc(C(=O)Nc3ccccc3F)c2NC1=O 299829303 RLOMCCZNFHOWQR-NRFANRHFSA-N 488.519 3.927 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC 299874931 CERXMZPLFJWXOX-PBXXJUDPSA-N 490.556 3.524 0 1 JHAF CCS(=O)(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1 586934867 BPEHMYYEAOSMNL-GOSISDBHSA-N 455.989 3.686 0 1 JHAF C[C@H](NS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1)C(=O)O 587369347 GGNXFHUEGKSMGM-HVKUTMBPSA-N 499.516 3.557 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(=O)N(c2ccc(F)cc2)N=C1C(=O)OCC 587473189 YIDGMPYBOTUVPY-DEOSSOPVSA-N 454.454 3.544 0 1 JHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3c(c1)OCCOCCOCCOCCO3)CC2=O 587483484 FQCAYDDWMGMZLV-XMMPIXPASA-N 472.534 3.872 0 1 JHAF CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587758582 YLIMRXBKXUQBJW-ODXCJYRJSA-N 459.356 3.796 0 1 JHAF COc1ccc(N2C[C@@H](C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)CC2=O)cc1 587869099 BDYXZLJODBDZKX-AWEZNQCLSA-N 460.412 3.674 0 1 JHAF COc1ccc2cccc(C3(CNS(=O)(=O)c4ccc(OC)c(N5CCN(C)CC5)c4)CC3)c2c1 653727874 CYZZLNHRWWUMSM-UHFFFAOYSA-N 495.645 3.619 0 1 JHAF COc1ccc2cc3[n+](cc2c1OC(=O)N1CCSCC1)CCc1cc2c(cc1-3)OCO2 653895413 FLRLYNVXWUKHNU-UHFFFAOYSA-N 451.524 3.635 0 1 JHAF C[C@@]1(CCc2ccc(OCCC(=O)O)cc2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962629969 GYEUIRMMBJHTRY-VGSWGCGISA-N 467.440 3.886 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)C(F)(F)F)[C@]2(C1)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962729256 HIRJXMCMXRZQIZ-STXHMFSFSA-N 494.432 3.916 0 1 JHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2ncco2)(c2ccccc2Br)N1 963231470 MOTDOMADMOVMLO-UGKGYDQZSA-N 450.292 3.876 0 1 JHAF COC1CCN(c2n[nH]c3cc(NC(=O)N[C@H](COC(F)F)c4ccccc4)ncc23)CC1 1772579608 KZIFAIWWFRXKAS-GOSISDBHSA-N 460.485 3.675 0 1 JHAF COc1cccc(C(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1OC 3650052 MHGBVIYYXYOQEX-UHFFFAOYSA-N 484.560 3.929 0 3 JHAF O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1 95600717 UHVKLFRELZNUKR-SFTDATJTSA-N 475.923 3.530 0 3 JHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC 767105 CERXMZPLFJWXOX-XRODADMRSA-N 490.556 3.524 0 1 JHAF CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)NCc3ccccc3F)ccc2O1 2488190 DVXGSVMJSLNHBX-JOCHJYFZSA-N 453.558 3.960 0 1 JHAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@H]21 12495977 WSBVSABEAXNERB-JOMCOHMOSA-N 458.617 3.915 0 1 JHAF endogenous,in-man NCCCCCN(CCCCCN)Cc1ccc(CN(CCCCCN)CCCCCN)cc1 13553209 YZDIHPLLMKIDGP-UHFFFAOYSA-N 476.798 3.807 0 1 JHAF NCCc1ccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 13588650 JFFLEUYUTKHSNP-SANMLTNESA-N 484.600 3.604 0 1 JHAF O=C(O)CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21 13732622 ATWKQVLIEKWIPD-QFIPXVFZSA-N 462.893 3.756 0 1 JHAF CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N(C)C)c(Cc3ccccc3C(F)(F)F)sc21 14977698 SMWYZKVDOWWISU-UHFFFAOYSA-N 467.513 3.729 0 1 JHAF CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]32)cc1 25234029 WXSVILKGJMNYCG-IVAOSVALSA-N 465.472 3.645 0 1 JHAF biogenic COc1ccc([C@H]2SCC(=O)N2CCN2C(=O)CS[C@@H]2c2ccc(OC)c(F)c2)cc1F 26668615 ZUFKAFRLEOWDEW-FGZHOGPDSA-N 480.558 3.830 0 1 JHAF CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N5CCOCC5)C4)C3)cc2)cc1 36351804 JWONWPTUHWWFID-RRPNLBNLSA-N 490.648 3.589 0 1 JHAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc(Cl)cc4)cc3)NC(=O)NC1=O)C2 58591247 VVDYUPNLOYAPRT-VWLOTQADSA-N 461.905 3.706 0 1 JHAF COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4ccc(-c5ccccc5)n4)cc3F)CC2)on1 72110893 VZSFWNVQRNQZRN-MRXNPFEDSA-N 489.507 3.815 0 1 JHAF CCCCOC(=O)COC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82088107 PKHYSQANECNSHD-QHCPKHFHSA-N 494.544 3.852 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82208706 UTQIFBQJXXVDHN-JOCHJYFZSA-N 487.585 3.705 0 1 JHAF CC(C)[C@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)no1)C(=O)O 84654498 YUEPRECRKCTLRF-INIZCTEOSA-N 457.874 3.873 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1ccccn1 95735459 UEIRNIQKIBOUIF-WZOHSFFVSA-N 485.650 3.550 0 1 JHAF COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)CN(C)C)cs2)c1 95755318 JQRXLIRPLIXWTM-UHFFFAOYSA-N 466.563 3.530 0 1 JHAF C[C@@H]1CN(c2ccc3[nH]c(C4=NCc5ccc(NC(=O)[C@@H]6CC6(F)F)cc54)nc3c2)CCO1 96174726 SAAQEIRNBWTQMX-ACJLOTCBSA-N 451.477 3.733 0 1 JHAF Cc1cccc(-c2sc(C)nc2C(=O)N2CC[C@@H]2CNC(=O)c2cccc3c2OCCN3C)c1 96282663 CMCZEHNAHKHERX-LJQANCHMSA-N 476.602 3.900 0 1 JHAF CC(C)(C)OC(=O)N1CCC(CCOC(=O)N2CCc3cc(S(C)(=O)=O)c(F)cc32)CC1 103271289 MOEGTDUANDINOR-UHFFFAOYSA-N 470.563 3.766 0 1 JHAF CN1CCN(Cc2ccc([C@@H]3Nc4cccc5c(=O)[nH]nc(c45)[C@@H]3c3ccccc3)cc2)CC1 118618107 IBTSZGGZYOHTBG-RSXGOPAZSA-N 451.574 3.969 0 1 JHAF NC(=O)n1cc(NC(=O)N2CC(F)(F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148006436 JQLQMMOFHCNEOO-KRWDZBQOSA-N 493.873 3.919 0 1 JHAF CC(C)(C)c1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)no1 168392032 JXGWSKPPRMJBTR-GMQQQROESA-N 454.615 3.731 0 1 JHAF NC(=O)c1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 169704673 AYPCWHSHCPRJCW-UHFFFAOYSA-N 454.412 3.846 0 1 JHAF CC(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N/C=C/[C@@]1(CC=C(C)C)C(=O)Nc2ccccc21)C(C)C)C(C)C 215681427 RVCGZLLNFZYJTG-DKAUDOIYSA-N 496.652 3.506 0 1 JHAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Cl)c2N2CCOCC2)CC1 221846906 JLXNYQYXQCEKRB-UHFFFAOYSA-N 489.844 3.924 0 1 JHAF Cc1cc(N2C(=O)c3nn(C(=O)N(C)C)c(C)c3[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 261128536 KRBXHYJZXGUPRJ-HXUWFJFHSA-N 463.929 3.784 0 1 JHAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299886415 XDMSMWRDFKUAJT-CWDLOFLHSA-N 459.546 3.703 0 1 JHAF CC1=C(c2ccc3nc([C@]4(NC(=O)OC(C)(C)C)[C@H]5CCCO[C@@H]5C4(C)C)[nH]c3c2)NNC(=O)C1 587239758 OAGOIASUYASEBC-ZUTJGWLVSA-N 481.597 3.873 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cc(F)ccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587721935 XAJLPLPXFRNKMW-FVINQWEUSA-N 456.258 3.776 0 1 JHAF CCOC(=O)CCC(=O)NC[C@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587756261 QLNNFDYZZNHIPI-ZSEKCTLFSA-N 457.384 3.823 0 1 JHAF CCOC(=O)c1cnn(-c2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cn2)c1 587765322 SNZXLAZVQSVACR-FKIZINRSSA-N 459.319 3.969 0 1 JHAF CCCCNC(=O)c1ccn2c(NCc3ccc(NC(=N)N)cc3)c(-c3cccnc3)nc2c1 653801352 UGMCKCGZFLSGLT-UHFFFAOYSA-N 456.554 3.844 0 1 JHAF CC(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4F)ncc32)CC1 653859604 SEIMWXFOAXTVGB-UHFFFAOYSA-N 460.531 3.823 0 1 JHAF COC(=O)[C@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963070580 VKSDMYXBVUXPSZ-IZVMNLJQSA-N 494.544 3.582 0 1 JHAF C[C@H](C(=O)O)N1C(=O)[C@@]2(c3cc(Br)ccc31)c1c(F)cccc1C[C@H]1CCCN12 963117735 XTQHACZCBGDJNM-AVKZDSLQSA-N 459.315 3.672 0 1 JHAF COc1ccc2c3c1O[C@@H]1[C@H]3[C@]3(CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)OC(=O)N(CC1CC1)[C@@H]3C2 1911575189 HRPUWSBSNYKXBY-PVXJJBCFSA-N 490.556 3.993 0 1 JHAF Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c12 8582944 HJEBPRVKGJEECP-HYBUGGRVSA-N 456.550 3.544 0 3 JHAF CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccccc2Cl)cc1 61896501 GOUKKRCSRDJPQA-QHCPKHFHSA-N 462.999 3.676 0 3 JHAF COc1ccc(CNC(=O)C[C@@H]2c3nc(C)sc3C[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)cc1 3841043 HSNDCJLKBHVHLE-WPQWVOAUSA-N 458.624 3.582 0 1 JHAF biogenic CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCCN1CCCC1=O 4207336 RNKLNKWEHDFSEJ-ISKFKSNPSA-N 469.969 3.959 0 1 JHAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)Cc1ccc(Cl)cc1 14980523 BVPVUSPPHFLKMI-DCLXLUIPSA-N 454.954 3.789 0 1 JHAF COc1ccc(CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3ccccc3)c2=O)cc1 25233475 PJDPWIRLQLPENL-UXHICEINSA-N 472.545 3.689 0 1 JHAF biogenic O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-n2cccn2)cc1F 28979448 ILGUTMWZAPDUFC-NRFANRHFSA-N 484.940 3.902 0 1 JHAF CC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(CSc3nc4ccccc4s3)nn1)O[C@@H]1OC(C)(C)O[C@@H]21 73197532 WMKUXNFTKQHMOD-VINWQNLFSA-N 490.607 3.577 0 1 JHAF CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 82180375 XXJWOKKCWKCWJK-SIKLNZKXSA-N 474.646 3.571 0 1 JHAF COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CCCC(C)C)CCC[C@H]3[C@H]2[C@@H]1C 85532529 MBXGWWYNNAIWOI-CRWWFQECSA-N 461.599 3.628 0 1 JHAF biogenic,in-vitro COc1cccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c12 95563189 IFAVBAAFNKPHAP-MRXNPFEDSA-N 451.958 3.526 0 1 JHAF CCN(CC)C[C@H](O)COc1ccc(C2=Cc3ccc(OC[C@@H](O)CN(CC)CC)cc3OC2)cc1 95604395 GGISWTGFGVEHCN-UIOOFZCWSA-N 498.664 3.783 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 95687271 DRCQADPFMJDHSK-XFAGBWLFSA-N 499.583 3.821 0 1 JHAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H]1C 95687505 DMGYNCBITRNLGJ-GUXCAODWSA-N 473.536 3.794 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95687944 NCPASTZVHAAAHX-MFEFFIJZSA-N 472.561 3.906 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)c1 95873769 GPZRUKFNYIBIIW-OYUWMTPXSA-N 477.630 3.670 0 1 JHAF COc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1 95874047 FVKYALVSVINUSV-HZFUHODCSA-N 492.641 3.976 0 1 JHAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCC1CCCCC1 95886106 IRGZUZMDJUXPRP-WZYRSQIMSA-N 494.032 3.568 0 1 JHAF COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3ccncc3)CC2)cc1 96286412 IAGKNQVEHDNSKG-UHFFFAOYSA-N 474.605 3.602 0 1 JHAF Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(F)c3)cnc12 103256107 XULSDVPRNXYOBS-UHFFFAOYSA-N 453.286 3.849 0 1 JHAF O=C(N[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1 114340384 DTCPPZDEDPLHNA-PZJWPPBQSA-N 475.511 3.870 0 1 JHAF C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)c(F)c(F)c1 116739972 XGMGKDGYLDNWFD-CQSZACIVSA-N 489.494 3.946 0 1 JHAF O=C(c1ccc(F)cc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 116825785 UGARRAULODPKDT-DJJJIMSYSA-N 452.877 3.552 0 1 JHAF CC(C)(C[C@@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O 167284499 KXMQLNZZFBQWDK-DEOSSOPVSA-N 490.526 3.702 0 1 JHAF CCOC(=O)[C@H]1[C@H](c2ccco2)N(C)[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 169304102 GHLVIULQQMFPFK-BLKABHOGSA-N 491.949 3.852 0 1 JHAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 209733820 UXVSDVSUISWXKD-RPWUZVMVSA-N 479.533 3.891 0 1 JHAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N3CCCN(C(C)C)CC3)[nH]c12 222322319 LCBMQCBMWYYTIV-UHFFFAOYSA-N 472.597 3.967 0 1 JHAF 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 255222960 KNFHQIUXHMJLPI-IXHFUHRASA-N 486.605 3.621 0 1 JHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@@H](O)C(F)(F)F 261190437 YXGIYSCRDTWJRJ-RADWXHQJSA-N 454.533 3.789 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299887217 YLWBTIRXKBFOGL-CZTZKLFOSA-N 473.932 3.755 0 1 JHAF CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl 474610062 ZQMHJCVLFXYNOK-LJQANCHMSA-N 492.388 3.833 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)C(C)C)cc1 586933461 SFENWCRNRWTAMO-LJQANCHMSA-N 484.500 3.773 0 1 JHAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(OCCN(C)C)cc2[nH]1 586935656 FSZWYCUBAKBNCT-HXUWFJFHSA-N 450.992 3.832 0 1 JHAF 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C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(-c3ccccc3)cc2C1=O 95699336 NIQWWEMMEHYXKN-IMWIBFENSA-N 480.609 3.553 0 1 JHAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@H](c2ncc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 96308846 IPSDVNHSWVWWKS-UQBPGWFLSA-N 464.529 3.986 0 1 JHAF Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)c3)CC2)c1C 100559711 IXVCJGJKKZSMNG-QXWFJRNPSA-N 457.574 3.967 0 1 JHAF CCO/C(O)=C1/C(C)=Nc2ccccc2N=C1NS(=O)(=O)c1cc(C(=O)O)ccc1Cl 102315209 RWAHOULWHZUKJJ-JZJYNLBNSA-N 463.899 3.959 0 1 JHAF Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)N4N=C(c5ccccc5)C[C@@H]4c4ccccc4)[C@@H]3C2=O)cc1 102830819 KNFBOQNCFIDGFB-AFESJLNVSA-N 492.539 3.666 0 1 JHAF COc1cccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC 103167034 CCDQZYKWQXIAIN-NRFANRHFSA-N 455.511 3.846 0 1 JHAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104266425 CTCUFLPRADQCKB-DQEYMECFSA-N 458.647 3.853 0 1 JHAF Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)cc3)n(-c3ccccc3)c(=O)c12 208959835 CNWCEEOZKSRXPX-INIZCTEOSA-N 453.506 3.712 0 1 JHAF O=C(c1c(F)cccc1-c1ncccn1)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 221039843 WQGAVWGGVVYYFU-MAZHCROVSA-N 458.419 3.949 0 1 JHAF N[C@H](c1ccccc1)[P@](=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 253733544 ZCWSCSISGQAJNC-VXNXHJTFSA-N 480.501 3.585 0 1 JHAF O=C(Cc1noc2ccccc12)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261139897 MWMCOQFLGVOAHE-MEMLXQNLSA-N 489.620 3.588 0 1 JHAF Cc1ccc2c(c1)C(=O)C(=O)N2C[C@@H](CO)NCCCCNc1ccnc2cc(Cl)ccc12 299826223 GCSCUTYMJLMHHT-SFHVURJKSA-N 466.969 3.569 0 1 JHAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3ccc(N4CCNCC4)cc3OC)ncc2C2CC2)c1 473094836 WLYAHJVYZQUMPV-UHFFFAOYSA-N 499.619 3.674 0 1 JHAF CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3F)cc2)CC1 473116470 WSFUPQUIXPXWMK-UHFFFAOYSA-N 473.492 3.812 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(OCCN(C)C)cc2[nH]1 586937003 OSOFMQXBQVOSTO-FQEVSTJZSA-N 476.668 3.893 0 1 JHAF COc1ccc(Cc2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956522 CCDRLQULEGLKOH-UHFFFAOYSA-N 493.585 3.762 0 1 JHAF COc1cc(-c2nc3cc(N)ncc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586994850 DFXGMDCQEDHYJF-UHFFFAOYSA-N 468.311 3.996 0 1 JHAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595558 KRLWWTCMWGMLKM-AMZDPNTKSA-N 462.454 3.901 0 1 JHAF O=C1c2cccc(O)c2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c(O)cc(CO)cc21 587605949 CCNPWXVIPPAXMU-CUBQBAPOSA-N 482.444 3.746 0 1 JHAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCN1CCOCC1 587774433 NOOJCFOOGMVHJU-IQMFZBJNSA-N 479.390 3.931 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587844166 MSCACYPGPFTHFR-WUDNQAJYSA-N 476.799 3.730 0 1 JHAF COc1cc(OC)c([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C(C)=O 962706135 WMTKHTATTCMNTG-DYESRHJHSA-N 455.404 3.927 0 1 JHAF COc1ccc2c(c1OC)[C@](CC(C)=O)(C(F)(F)Cl)N(C(=O)c1ccccc1N)CC2 963137032 GAAQDCDLUNDKKS-OAQYLSRUSA-N 452.885 3.991 0 1 JHAF C[C@H]1O[C@@H]2C[C@H]3[C@@](O)(CC=C4C[C@@H](O)CC[C@@]43C)[C@@]3(O)CC[C@]1(OC(=O)/C=C/c1ccccc1)[C@@]23C 1772590955 ZZIPZMOVECZJFV-GNMMWXLYSA-N 494.628 3.933 0 1 JHAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356313781 ZUQDCPQMIHPZNV-MBMZBARGSA-N 468.667 3.582 0 1 JHAF CC(C)n1cnc2c(NCc3cccc(I)c3)nc(N3CCC[C@H]3CO)nc21 1486763 IEYHNNFEHCLNQD-INIZCTEOSA-N 492.365 3.585 0 1 JHAF O=C(O)CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](COc1ccccc1)C(=O)O 3824994 CXWNRJVOFAKQLW-DHIUTWEWSA-N 461.514 3.883 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N1CCOCC1 4154035 AUQBEVXIRPFLOL-IRLDBZIGSA-N 489.366 3.807 0 1 JHAF CN1C(=O)N[C@@H](c2ccc(Br)cc2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 4162560 RCYDNKZMUKJSCE-WWGRRREGSA-N 463.275 3.957 0 1 JHAF O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 12466017 AJAYWTWXOCGQGM-ZSQFBXSQSA-N 494.588 3.730 0 1 JHAF Cc1ccnc(NCCCCC(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Cl)c2)c1 13472615 ZXXBSSKQLMNDPX-GOSISDBHSA-N 481.380 3.727 0 1 JHAF O=C(c1ncco1)[C@H](CCc1ccccc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1 29124604 YJMOCDXDMBJTGO-RPWUZVMVSA-N 495.620 3.810 0 1 JHAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br 29125551 CZLHNSIYJXDSCN-UHFFFAOYSA-N 487.847 3.755 0 1 JHAF CC(C)CC(C)(CC(C)C)OC(=O)CCNC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1 35985615 KFRLQRLTAIRZDG-AWEZNQCLSA-N 492.457 3.887 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCc2ccccc2)CC1 40950693 HMNSIYZLLSHPIE-UHFFFAOYSA-N 474.001 3.549 0 1 JHAF COc1cc2c3c(c1O)C1(C=C(Br)C(O)C(Br)=C1)C[C@H]3N(C)CC2 43017808 JUGNWQJYSAIQSO-YAJMATIESA-N 457.162 3.503 0 1 JHAF biogenic Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)c(C)c1 45987605 XHKKCXMZBGDTIT-UHFFFAOYSA-N 497.520 3.969 0 1 JHAF in-vitro CCNc1nc(N2CC[C@@H](NC(=O)c3ccc(OC(C)C)cc3)C2)nc2cc(OC)c(OC)cc12 82119170 DUYKVANJRIUECN-GOSISDBHSA-N 479.581 3.875 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cccnc2SC)C1 82199507 OKRKIBRYWFMVGH-FPOVZHCZSA-N 487.622 3.537 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)c2cc(OC)ccc2OC)C1 82200190 HITFSFCKESDDRH-OFNKIYASSA-N 472.557 3.602 0 1 JHAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95662090 SNFNJZCGXQPRKL-FHAGJXEFSA-N 489.657 3.658 0 1 JHAF O=C(C[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95907267 ILKSBHKNMUZCNR-KKUQBAQOSA-N 474.557 3.824 0 1 JHAF Cc1nc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2 101386852 ZNRRBJWDMTUOSW-YXTIXXKGSA-N 467.569 3.857 0 1 JHAF O=S(=O)(CCc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 143318302 UKBXMPOJYMOHJQ-UHFFFAOYSA-N 476.523 3.979 0 1 JHAF COc1cccc(-n2cc3nc(CC(C)C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1 169331018 MRZJLNUDNFFRDZ-NZQKXSOJSA-N 479.625 3.680 0 1 JHAF O=C(N[C@@H]1CCCN(Cc2ccncc2)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 199804250 BYPARJFXTSIRMZ-JOCHJYFZSA-N 453.546 3.954 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@H]2CCCC[C@@H]2Oc2ccc(Cl)cc2)C3=O)cn1 221534497 FJHMJYYENFIYQH-UGKGYDQZSA-N 452.942 3.842 0 1 JHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CC[C@@]4(CCOC4)C3)c2n1 223681429 IXJMQCKYJYUHRB-RUZDIDTESA-N 457.538 3.794 0 1 JHAF CCn1c(=O)/c(=C2\Sc3cccc(C)c3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 224701206 CIZYBUDPUCVDIU-WJTDDFOZSA-N 478.688 3.772 0 1 JHAF O=C(NC1=N[C@H]2CCc3ccccc3[C@@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 253664563 KPPSJOLXKHWRNG-BTDFZRAWSA-N 465.619 3.788 0 1 JHAF Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c1 299882025 PBEAMYWMLPJQRX-XRYGDTNYSA-N 475.637 3.954 0 1 JHAF O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(F)cc2c1 473247740 GSIBLYYMECNRRS-LJQANCHMSA-N 491.394 3.984 0 1 JHAF Cc1nc2[nH]c(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc2cc1Br 586942752 IFDQPCOGUTXHLQ-UHFFFAOYSA-N 464.172 3.857 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1 586953400 TVNVJNFPDYRHCP-INIZCTEOSA-N 499.515 3.829 0 1 JHAF CCCCCOc1cc2nc(C3CCN(S(=O)(=O)NC)CC3)[nH]c2cc1Br 586954556 KDZKEJMPMZWNKF-UHFFFAOYSA-N 459.410 3.538 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)N1 587838721 OLBGGOBVAMPPHH-BJRJRRTQSA-N 472.351 3.560 0 1 JHAF Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5ccc(C(=O)O)c(F)c5)ccc4=O)c3)nc2)cn1 653695786 HRQDDDJWAOLLID-UHFFFAOYSA-N 497.490 3.730 0 1 JHAF CC(C)c1ccc2c(c1)[C@@]1(N[C@H](C(=O)O)Cc3cc(F)ccc31)c1cc(C(=O)O)c(N)nc1O2 962894474 JKCJSINXUKABPF-UQBPGWFLSA-N 463.465 3.621 0 1 JHAF CNCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772651561 KAQMIBHPPCFVOD-UHFFFAOYSA-N 492.942 3.928 0 1 JHAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)nc5)cc4)c12)CCC3 1857558990 PWIMGEBFDPKDHS-UHFFFAOYSA-N 452.440 3.917 0 1 JHAF COC(=O)C1=C(CN2CC[C@H](C(F)(F)F)C2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1 1857614649 ZXLGHUIYFBKDDO-QKKBWIMNSA-N 482.503 3.859 0 1 JHAF COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccccc2)C1 1911583032 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471.601 3.569 0 1 JHAF C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1 28888059 QWZFWOXOPSGQGD-SIKLNZKXSA-N 459.606 3.528 0 1 JHAF COc1cc2c(cc1N1C[C@H](C)N[C@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 28960737 ULIYXIKMMCLXFK-CALCHBBNSA-N 484.647 3.757 0 1 JHAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H]2NCC[C@@H]2c2ccc(Cl)cc2)CC1 29041007 VKSBNSVCGDHMDL-OIBXWCBGSA-N 459.009 3.929 0 1 JHAF COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c2c(c(C(=O)C(C)C)c1O)OC(C)(C)[C@H](O)C2 31495584 YOQKJYPYVSGRAG-MRXNPFEDSA-N 488.533 3.533 0 1 JHAF O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)CO[C@H]12 40957303 GWAJAKWZRRYDDO-ZFFYZDHPSA-N 459.498 3.972 0 1 JHAF COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 45350367 FGIZZKGOFBXORG-BJKOFHAPSA-N 475.589 3.865 0 1 JHAF O=C(NCCCNCCCCCCNCCCNC(=O)NCc1ccccc1)NCc1ccccc1 72120357 SWRDTODGVNBQBE-UHFFFAOYSA-N 496.700 3.505 0 1 JHAF O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCCNC2)CNC3=O)ccn1)c1cccc(C(F)(F)F)c1 73240291 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COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc4c(cc3[nH]1)OCC(=O)N4)C(=O)OC2 586915247 KBLIRUUDDZKBGN-UUILKARUSA-N 463.490 3.708 0 1 JHAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(S(=O)(=O)CC)ccc2[nH]1 587181696 ZTUQAYORBWRXFQ-JTQLQIEISA-N 458.325 3.796 0 1 JHAF COc1ccc([C@@]2(CS(C)(=O)=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587361575 WBLCFTZREXHFID-ISKFKSNPSA-N 456.491 3.839 0 1 JHAF CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587513885 LPFVIVKOQHYZIZ-AREMUKBSSA-N 454.567 3.807 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587566670 AKXQWHPUWHANJM-BWKNWUBXSA-N 450.418 3.911 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(I)ncn2C)N1 587732765 MQTNNKOURZSAJU-JMCQJSRRSA-N 450.093 3.550 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)N1 587746506 ZYKVAAMJHQJXAE-ZPBXOSQXSA-N 477.374 3.886 0 1 JHAF COCCCN1CCc2ccc(OC)cc2[C@@]1(C)c1ccc(OCC(=O)N2CCCC2)cc1 961329337 YSVQKDYZTYDVSM-HHHXNRCGSA-N 452.595 3.855 0 1 JHAF COc1c2c(cc3c1OCO3)CCN(C)C([C@]1(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)=C2 962729359 HZIYHEVMEIJWKA-MHECFPHRSA-N 474.479 3.814 0 1 JHAF C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC3CCOCC3)c2c1 1857610286 MKHOHZXADWZZSW-OAQYLSRUSA-N 499.611 3.858 0 1 JHAF CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CNS(=O)(=O)c3cccnc3)c2)cc1 1857614096 OLRZIANZJZAORL-UHFFFAOYSA-N 482.562 3.653 0 1 JHAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1C 1857618947 VLLASYGOTZYGLE-CQSZACIVSA-N 462.955 3.798 0 1 JHAF CN(C)C1=N[C@H](c2ccc3cc(OCC(=O)c4ccc(Br)cc4)ccc3c2)NC(=N)N1 1857653770 MUXYKKGEXZYSBG-OAQYLSRUSA-N 480.366 3.908 0 1 JHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356289029 OMCINJYMILHCBG-CUYJMHBOSA-N 468.550 3.789 0 1 JHAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2cccs2)cc1 2356321951 IDVGDEMMAUJYQC-SLSDLSHTSA-N 450.560 3.894 0 1 JHAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1cccs1 2356482686 ROKRHGAQIAKBKT-SGNDLWITSA-N 473.708 3.692 0 1 JHAF CC=C(CO)C(=O)OC[C@H](CC=Cc1ccc(OC)c(OC)c1)[C@@H](O)c1ccc(OC)c(OC)c1 2356767458 BQQFAOMDYVWPBU-LVXARBLLSA-N 486.561 3.956 0 1 JHAF CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 95600151 ASNUIRJDQFYOBB-PIKZIKFNSA-N 490.556 3.698 0 3 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153975 KTIBORXRSCLGBM-YTJPUZGESA-N 473.932 3.707 0 1 JHAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1 4310287 XBWNXHFKTDPRAC-WKHFQEMYSA-N 458.942 3.869 0 1 JHAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@@H](c2ccc(O)c(OC)c2)[C@@H](CO)O4)cc1O 14884951 BICMHQBPOYXGKM-VWNXMTODSA-N 478.453 3.762 0 1 JHAF biogenic COc1cc(CC[C@H](C[C@@H](CCc2cc(OC)c(O)c(OC)c2)OC(C)=O)OC(C)=O)ccc1O 15113783 WMROZLOCVPCLGP-NHCUHLMSSA-N 490.549 3.943 0 1 JHAF biogenic CC(C)C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC(C)C 16033116 OIBQRBYICXBGJW-JBRSBNLGSA-N 472.589 3.693 0 1 JHAF biogenic CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1 26164136 SDVKJBGCPITDJN-UGKGYDQZSA-N 456.564 3.748 0 1 JHAF C/C=C/CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1 28335090 MAHXPPTYZZUPIK-SALYICCVSA-N 457.596 3.749 0 1 JHAF CN(C)[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc21 34643282 DVYGPZVASBLCGL-OCSRFSMESA-N 466.028 3.646 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](C)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 40431320 ARWQQHFFCBOLCO-KRWDZBQOSA-N 471.545 3.593 0 1 JHAF CN(C(=O)c1ccc(-c2ccccn2)cc1)[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1 40575938 VUTDWPBZQRKLRF-SANMLTNESA-N 489.641 3.609 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5cc(F)ccc5o4)CC3)c2c1 45210115 QKBDCYVUOYNBLR-QHCPKHFHSA-N 450.514 3.811 0 1 JHAF COc1ccc(-c2cc(C(=O)N3CC[C@H](c4ccccc4)C3)no2)cc1S(=O)(=O)N1CCCC1 71928041 FNPODSLGXYWFCU-FQEVSTJZSA-N 481.574 3.764 0 1 JHAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)C1 82136538 GSQQQECTYCKCLF-IBGZPJMESA-N 487.645 3.959 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cccnc2SC)C1 82199538 IOQDYWLLMFKBHP-GGAORHGYSA-N 485.650 3.961 0 1 JHAF CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)c1c[nH]c2ccccc12 85639701 STWMUTMEDIGCPZ-SPHODHOSSA-N 498.668 3.688 0 1 JHAF Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)CN1CCOCC1)c1cccc(F)c1 95571798 OOHQPVUGCYETJH-SANMLTNESA-N 467.585 3.990 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CN(Cc2cccc(F)c2)C1 95665921 MZCLJEIISLMCCO-HSZRJFAPSA-N 463.553 3.745 0 1 JHAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95906037 VUQPFCOJAYMMRA-UFYCRDLUSA-N 457.398 3.718 0 1 JHAF COC(=O)N1C[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 101422618 AXYUYAKZZNNKDG-LSTHTHJFSA-N 454.398 3.832 0 1 JHAF COn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2 113831154 LWTQRTAXQXHFLA-UHFFFAOYSA-N 492.885 3.785 0 1 JHAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccsc3)CC2)C1 118799566 DTBOOLGABAYLNQ-UHFFFAOYSA-N 487.593 3.504 0 1 JHAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 169365312 WZILIUITEVVBKY-MJHAFBIHSA-N 463.618 3.727 0 1 JHAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695697 PNGWRFAKPYKBPW-GOTSBHOMSA-N 462.502 3.865 0 1 JHAF CNc1nc(Nc2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)cc2OC)ncc1C(F)(F)F 169705181 YTNGLYNZEMRPIG-UHFFFAOYSA-N 492.424 3.609 0 1 JHAF O=C(NCCN1CCNC1=O)c1csc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)n1 169710736 QORWKSQIFABYNQ-FQEVSTJZSA-N 464.547 3.757 0 1 JHAF COc1cc(OC)cc(N(CCCN2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204151381 NDBQZKMZTGYUBQ-UHFFFAOYSA-N 488.592 3.908 0 1 JHAF CCn1cc(-c2cc3c(-c4ccc(Br)c(N5C[C@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1 205288754 BHBWYOGZMWLUSZ-ZIAGYGMSSA-N 485.365 3.541 0 1 JHAF COc1cccc2cc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)[C@]5(CCOC5)C(N)=N4)s3)[nH]c12 207738218 ZLCTZYMVZJYZTD-SFTDATJTSA-N 480.011 3.718 0 1 JHAF NC[C@@H](c1cc(C(F)(F)F)ccc1F)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219031202 NHLVVBQVYVWDTO-IBGZPJMESA-N 478.469 3.845 0 1 JHAF COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 299829747 MHFRDTZUHLASHX-MRXNPFEDSA-N 459.344 3.854 0 1 JHAF O=C1c2cc(-c3ccnc(N[C@@H]4CCOC[C@@H]4F)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1 473134913 JLRAWZHBMAWICX-XKCSPQBFSA-N 499.974 3.717 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CSC(C)(C)C(=O)O)[nH]c4c3)cc2)CC1 586958445 CQIFGPLGLWMEGX-UHFFFAOYSA-N 481.622 3.659 0 1 JHAF COc1cc(Br)c([C@@H](N)c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1OC 586974170 CDYWPWIUHMKUCN-SECBINFHSA-N 466.645 3.805 0 1 JHAF COc1cc2c3c(c1)O[C@@](c1ccc4c(c1)OCO4)([C@H](O)c1ccc4c(c1)OCO4)[C@@H](C2)C3=O 587451571 IGWXBVOBXIGBNZ-RBWOYHBQSA-N 460.438 3.529 0 1 JHAF Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@]4(Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)[C@H]3C2)cc1 587606967 KHPQYXAXJQCBBY-CSOFANMDSA-N 477.538 3.742 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587763339 XZKMBORZMRLIDF-QENPMARHSA-N 471.367 3.748 0 1 JHAF CCOC(=O)[C@]1(CC(=O)c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587836837 XVYCQSLMUGRHNS-VERVWZFWSA-N 478.314 3.883 0 1 JHAF COC(=O)C(C(=O)OC)c1cc(OC)n(CC[C@H](c2ccc(F)cc2)c2ccco2)c1OC 587944844 HYGHYNOMLLTOAF-QGZVFWFLSA-N 459.470 3.889 0 1 JHAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4cc[nH]c4c3)nc21 653797965 WZPLNRPBJUDUQW-UHFFFAOYSA-N 467.457 3.664 0 1 JHAF COC(=O)c1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962661340 HVOBKGRDICICKQ-WMZHIEFXSA-N 469.335 3.972 0 1 JHAF COC(=O)c1cccc(OCCOc2ccc([C@]3(C)NCCc4nc5ccccn5c43)cc2)c1 962980197 CAUVWLOMNFTFKW-MHZLTWQESA-N 457.530 3.988 0 1 JHAF Cc1ccc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(Br)n1 963136793 GKCJWCYZZPPZQL-CHWSQXEVSA-N 454.346 3.945 0 1 JHAF COc1cccc([C@@]2(c3cnccc3C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1OC 963224438 CCFIIDWZCZSAMC-HOFKKMOUSA-N 455.514 3.846 0 1 JHAF CCCC[n+]1ccn(CC2=C(C(=O)OC)[C@@H](c3ccc(F)cc3Cl)NC(c3ccccn3)=N2)c1 1772584879 XJAWBSCWQUUWNA-HSZRJFAPSA-O 482.967 3.982 0 1 JHAF COc1ccc2[nH]c3c(c(=NCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3 1857573332 YUYUQINXUWCCQE-DEOSSOPVSA-N 485.632 3.904 0 1 JHAF COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNC(=O)Oc2ccc3sccc3c2)cc1 1857583399 KPVBKMYJOPESCT-SFHVURJKSA-N 492.619 3.706 0 1 JHAF CC(=O)N[C@@H](CSC(=S)NCCP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)O 1857767276 RVMDAPMVGCUOMW-SFHVURJKSA-N 482.520 3.535 0 1 JHAF COc1ccc(N[C@@H]2CCN([C@H]3C(F)=Cc4c5n(cc(C(=O)O)c4=O)-c4ccccc4O[C@@H]53)C2)cc1 1911582226 PFVGDSFDLJXUOB-GCNYQIMJSA-N 489.503 3.857 0 1 JHAF CC(=O)OC[C@H](OC(C)=O)[C@H](C=Cc1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1 2356574174 PJCBYROINUEMCX-RPBOFIJWSA-N 454.475 3.829 0 1 JHAF CNCOc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@H](O)[C@@H](c1cc(OC)c(O)c(OC)c1)CO3 2356760962 VRRCMSFFKZUYDL-JIPXPUAJSA-N 493.556 3.949 0 1 JHAF C[C@H](CCC(=O)NCCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356873155 YFAWUWYZXIKWSJ-KBJMRBNBSA-N 463.659 3.984 0 1 JHAF CCOc1ccccc1CNC(=O)CCCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 8593443 AVIAWCHSYIJSPA-UHFFFAOYSA-N 469.607 3.921 0 3 JHAF CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccc3c(c2)OCO3)C1=O 95570559 XOHFZCDSZCSUGQ-BCHFMIIMSA-N 470.566 3.688 0 3 JHAF CC(C)[C@@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2136170 ANBQVQWWCNPTCB-WXVAWEFUSA-N 476.552 3.726 0 1 JHAF biogenic CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N4CCC(O)CC4)c3cnc21 4199952 LVADNLBOQANUDA-UHFFFAOYSA-N 467.961 3.630 0 1 JHAF CCOC(=O)[C@@H]1[C@H]2C(=C[C@H]3[C@H]1C(=O)N1CCCC[C@H]31)CCCN2C(=O)OCc1ccccc1 6040527 JPWYSBUFLCCCKU-FWKCKQQBSA-N 452.551 3.534 0 1 JHAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Br)c2)O1 28974459 VCWZBUTXYVFCHJ-HJFSHJIFSA-N 468.248 3.516 0 1 JHAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@H](O)c4ccccc4)CC(=O)N32)c1 33725731 AFUUQXZOMDAGHU-CERRFVOPSA-N 481.552 3.595 0 1 JHAF biogenic C[C@]12CCC(=O)C=C1CC[C@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1 40617253 PLZLWFJFOYDFBB-IAXFUQHESA-N 489.660 3.956 0 1 JHAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CC(N)=O)cc2)c2ccccc12 58534876 CHFXIDUMOCYPOA-LJQANCHMSA-N 465.557 3.676 0 1 JHAF COc1ccc(CNC(=O)[C@@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2Cc2ccccn2)cc1 65301703 GQWNSSDCFVFOLE-AREMUKBSSA-N 487.585 3.746 0 1 JHAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)C[C@H](Cc2ccccc2)N3)cc1 82204901 HCOYMFUTLPZLNI-QHCPKHFHSA-N 468.557 3.716 0 1 JHAF CCn1cc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)Nc3cnc(C)cn3)cc2n1 95562921 VSJORLZCLQYWOQ-UHFFFAOYSA-N 451.508 3.603 0 1 JHAF CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1 95591926 NQHOGTBAFSEUAZ-UHFFFAOYSA-N 451.593 3.536 0 1 JHAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95675724 VDBDKUPLXIXHLN-AHRSYUTCSA-N 483.462 3.695 0 1 JHAF O=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95677368 QIJBHKKZJCMHEO-XPWALMASSA-N 469.973 3.643 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C 95687886 COCYWSMJRJVTEJ-UNVFRBQDSA-N 467.610 3.694 0 1 JHAF COc1cc(-c2nc3sc4c(c3c(=O)n2-c2conc2O)CCCC4)cc(OC)c1OC 96928929 PSUMZBWPXXHSTR-UHFFFAOYSA-N 455.492 3.712 0 1 JHAF C/C1=C/[C@@H](C)CC/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 101654012 RRUGEVGSYUICHY-NJHWWSOLSA-N 459.583 3.566 0 1 JHAF CN1CCN(c2cccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)c2)CC1 143925727 XTNHIIWNDNCKKF-UHFFFAOYSA-N 486.967 3.577 0 1 JHAF NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 143998970 KGRBDOGVPADNLL-RCDCFZSISA-N 469.904 3.529 0 1 JHAF Cn1cnc2cc(-c3ccc([C@H]4CC[C@H](N5CCOCC5)CC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O 144802359 ZGZOXQWMKBKWHW-MZYLBHOOSA-N 489.620 3.555 0 1 JHAF CCS(=O)(=O)c1ccc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(F)cc4)ncc23)cn1 261102870 GUDPVQVNRHPJLI-CYBMUJFWSA-N 468.514 3.835 0 1 JHAF CCN1CCN(CCCNc2ccc(N=c3c(C(=O)O)c[nH]c4ccc(OC)cc34)cc2)CC1 473151831 RKFQKYUZABSXOD-UHFFFAOYSA-N 463.582 3.547 0 1 JHAF COc1cc(Br)c([C@@H](N)c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1OC 586974947 HLRFCQWLWQUQPQ-CQSZACIVSA-N 485.132 3.851 0 1 JHAF O=c1c(-c2nc3c(O)nc(O)nc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587111757 RNBJKOZMBLQZFH-UHFFFAOYSA-N 471.317 3.679 0 1 JHAF COC1=C(c2ccc(O)cc2)Oc2cc(O)c(OC)c(O)c2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587410765 ZAZSTGSAMCISJK-AREMUKBSSA-N 477.469 3.971 0 1 JHAF Nc1ncc(I)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570232 NQHODHPEAAXOKM-YJBOKZPZSA-N 460.227 3.677 0 1 JHAF CCOc1nc(N2CCOCC2)sc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610465 GDONWMOOPOEPNL-PXNSSMCTSA-N 454.504 3.787 0 1 JHAF CCOC(=O)C1CCN(C(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587770669 SMDVTAQWCXGJNR-ZSEKCTLFSA-N 455.368 3.529 0 1 JHAF CC(=O)Nc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2C(=O)c1ccc(Br)cc1 653787299 DKNPLEXMBYATPH-UHFFFAOYSA-N 499.409 3.579 0 1 JHAF CC(C)(C)OC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962894244 IETAQNZGTDCSJJ-YLNNLZOCSA-N 478.561 3.609 0 1 JHAF CCc1nccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)n1 963069518 UHWFOSUCQXWEQY-YDHSSHFGSA-N 466.538 3.607 0 1 JHAF Cc1nn(CCC(=O)O)c(C)c1[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963193275 ZMGAJGFESGXNSI-HNAYVOBHSA-N 459.852 3.509 0 1 JHAF CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(Br)c1)CC2 1857574839 WRNLQOLHBWOQAQ-UHFFFAOYSA-N 472.358 3.538 0 1 JHAF CCC(=O)N(C)CCc1ccc(OCCCNC(=O)Cc2ccc(O)cc2)c(Br)c1 1857634456 PTWODGACFVPWGX-UHFFFAOYSA-N 477.399 3.693 0 1 JHAF O=S(=O)(C[C@H]1CCOC1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 1857769385 XEIMAMLLUYVVAE-VQTJNVASSA-N 468.575 3.617 0 1 JHAF CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356399409 UUQIHYBCYYFGEZ-QLDKDSOLSA-N 492.741 3.988 0 1 JHAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@H]2[C@H]1O 2356457840 AJROBJGQQXJCKI-VVEFFJOFSA-N 470.639 3.702 0 1 JHAF CC(=O)OCC1=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC1 2356510084 NESDQNZSMCVXPS-IUSCBXDMSA-N 474.550 3.738 0 1 JHAF CO[C@@H]1c2c([nH]c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@H]2C[C@@]34CCCN3C(=O)[C@@]12NC4=O 2356585507 RWPUAUNPEMCSNR-GUXWDLTFSA-N 461.562 3.581 0 1 JHAF COc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nc(=O)c(Cc2ccccc2)c1O 101509837 ATDHZJOAHITRER-UHFFFAOYSA-N 453.564 3.544 0 3 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)cc2F)C1 4077029 RUFNVTABOHOGMG-PBEJRMEISA-N 464.324 3.961 0 1 JHAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC 4500188 UMOBFYCTJWCOBD-ZCYQVOJMSA-N 498.620 3.827 0 1 JHAF O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3)C2)cc1)C1CC1 13859887 DKTSZKSSVLOHMC-FQEVSTJZSA-N 462.999 3.754 0 1 JHAF CC(=O)O[C@H]1/C=C\[C@@](C)(O)C[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 14953943 WFSYATBEJTUDQA-CTGNPKCWSA-N 493.644 3.882 0 1 JHAF endogenous,in-man Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)NCCCCCC(=O)O)cc1 28363932 HWUVGMDIZJKRNZ-QHCPKHFHSA-N 494.592 3.934 0 1 JHAF CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1N 28703729 UZFISAOOMRYRDS-UHFFFAOYSA-N 453.539 3.886 0 1 JHAF COc1cccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 38147500 OVDBMYJIRRBBKC-XFAFFCHDSA-N 452.570 3.960 0 1 JHAF CCCCCCOC(=O)C[C@H](NC(=O)c1cc(O)c(OC)c(OC)c1O)C(=O)OCCCCCC 40565455 OZTUFMPAEKJFDT-SFHVURJKSA-N 497.585 3.851 0 1 JHAF COc1ccc(OC)c(CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c1 40876418 RERGAMSFIXHAJL-VWLOTQADSA-N 488.584 3.640 0 1 JHAF COc1cc(F)c2nccc([C@@H](O)CN3CCC(NCc4nc5c(F)cccc5[nH]4)CC3)c2c1 45193324 KNVNPHYNKYIWDZ-QFIPXVFZSA-N 467.520 3.686 0 1 JHAF CC(C)CN([C@@H](C)C(=O)N[C@@H](CN1CCCC1)c1ccccc1)S(=O)(=O)Cc1ccccc1 45314936 ZIHKNZYAUAFXPH-DHLKQENFSA-N 471.667 3.816 0 1 JHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN(CC(F)(F)F)C(C)(C)CO)ns2)n1 66100057 UHWVXMZHHQZRCC-UHFFFAOYSA-N 480.520 3.763 0 1 JHAF Cc1ccc(OCCN2CCC[C@@H](COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)C2)cc1 73390221 YPDJZXNKXCHJTO-LEWJYISDSA-N 464.562 3.842 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198091 ZTCAKSSWEWTTFM-MQGJPIDWSA-N 471.598 3.573 0 1 JHAF O=c1ccn([C@H]2C[C@H](F)[C@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 84611170 YQCHGQGDXXQRSN-KYPHJKQUSA-N 471.532 3.744 0 1 JHAF CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 95594378 CPZIEKRKIASBDS-ZVFNRSQTSA-N 481.559 3.718 0 1 JHAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95601314 KKHGDJJULHRULI-NXCFDTQHSA-N 472.541 3.600 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO 95675764 DFXHLBQSDWHRLL-XJABCFGWSA-N 473.936 3.858 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95730200 OMYMLLFRSOYQNA-WLTOTUEUSA-N 476.614 3.759 0 1 JHAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H](n1cnc3c(NN)nc(Cl)nc31)O2 103261063 UBHIMYZBBAMECQ-JVSIBSRASA-N 474.009 3.554 0 1 JHAF COCCNS(=O)(=O)CCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114981011 SCHHYAJELTZZQH-XMMPIXPASA-N 493.069 3.983 0 1 JHAF NC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1 142340174 VULIQUPGKLPKIC-SFHVURJKSA-N 471.439 3.508 0 1 JHAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3F)C2)cc1 169709737 ICGAOAQBBVNBRA-YOEHRIQHSA-N 452.477 3.855 0 1 JHAF CC1=NC(=O)N[C@H](c2ccc(F)c(F)c2)[C@H]1C(=O)NCCCN1CCC(c2ccccn2)CC1 169716464 UZQLZNDVGCIQMZ-XZOQPEGZSA-N 469.536 3.587 0 1 JHAF C[C@@H]1C[C@H](CNC(=O)CCc2cc(=O)[nH]o2)CCN1C(=O)OCc1cc(Cl)cc(Cl)c1 217880589 PHVRJPZKWVNPQW-ZIAGYGMSSA-N 470.353 3.761 0 1 JHAF COc1cccc2c1[C@@H]1CCN(CCCCN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C=C[C@H]65)[C@H]4C3=O)C[C@@H]1C2 253632931 JFLJSOJGVKQKJH-OGGIZYKJSA-N 458.602 3.656 0 1 JHAF C[C@@H]1CN(c2ccc3nc(-c4n[nH]c5ccc(NC(=O)[C@H]6CC6(F)F)cc45)[nH]c3c2)CCO1 261190778 ZBBDKEHQTOTGRO-MLGOLLRUSA-N 452.465 3.925 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@H](C)CCc2ccccc2)C(=O)[C@@]31C 504206699 MMPRKMGNJFBEBT-JAGNJQOISA-N 488.588 3.738 0 1 JHAF biogenic O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc3nc(O)[nH]c3cc2[nH]1 587108643 NQXHRRHJNFIIDM-HNNXBMFYSA-N 451.430 3.689 0 1 JHAF COc1nccc2nc(-c3cc(I)ccc3I)[nH]c12 587178377 ALUWNUATVISBMJ-UHFFFAOYSA-N 477.043 3.843 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587838616 CNRIUIVIWBEADG-ZUOKHONESA-N 453.377 3.996 0 1 JHAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CS(C)(=O)=O 587848799 IVXUDSKSMFBREV-FKIZINRSSA-N 456.377 3.939 0 1 JHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587858049 OPYWOMJNYUSVPR-HPIXMPJWSA-N 481.387 3.972 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)N2CCCCC2)cn1 587870039 SVXSQLHIYRNCGA-UHFFFAOYSA-N 467.473 3.531 0 1 JHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2nc3ccccc3nc2Br)N1 962629039 IBYQDFWBWAXJDO-WFASDCNBSA-N 468.229 3.979 0 1 JHAF CCOC(=O)C[C@]1(c2ccc(Br)cc2F)NC[C@H]2CC(=O)N(C)c3cccc1c32 963027156 LBPBCOAHYDDFIC-MCMMXHMISA-N 461.331 3.838 0 1 JHAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cnc(C)cn2)n1 1772617515 AQTKUKHPOGGZTB-MRXNPFEDSA-N 455.522 3.502 0 1 JHAF C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCO 1857564360 PHDWDKAVJAUZQF-UHFFFAOYSA-N 472.549 3.941 0 1 JHAF CC1=CC=CN2C(=O)[C@@H]3C=C(S(=O)(=O)c4ccccc4)C(=N)N(Cc4ccc(F)cc4)[C@@H]3N=C12 1857607062 FKFYYULLESTMLF-YKSBVNFPSA-N 476.533 3.633 0 1 JHAF CC(=O)OC[C@H]1O[C@H](O[C@]2(C)CC[C@H]([C@@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@H]32)[C@@H](O)[C@H](O)[C@H]1O 2356431372 NUFWENCOYDWSEV-FLOXTYPZSA-N 494.669 3.897 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)([C@H](C)OC(C)=O)[C@@]12C 2356598971 IHDHCFQKFYMCDW-RRTXJHOYSA-N 492.653 3.676 0 1 JHAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763264 OVKBTGIABSZYFP-XMMPIXPASA-N 497.636 3.547 0 1 JHAF CCCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1 1832288 CGNDQMLNRFPMHK-ZWKOTPCHSA-N 482.514 3.776 0 1 JHAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4055918 VLWOFJIZLCDFJX-BAGSCIOBSA-N 490.984 3.981 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCCC1=O 4153141 YFDVQDSBUWRELC-AZGAKELHSA-N 479.577 3.705 0 1 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C 4417061 JNNAMBGLBKVBKI-BFGQZXRHSA-N 494.632 3.808 0 1 JHAF COc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3nc(NS(C)(=O)=O)nn32)cc1 13121857 VFGLVNAVIIQDMK-QGZVFWFLSA-N 476.356 3.535 0 1 JHAF CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 15955359 QHBOBFSAKTUMRH-IZZNHLLZSA-N 492.664 3.527 0 1 JHAF biogenic CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@@H](O)c1ccco1 28901513 HOSDBHAVOLMYOG-HXUWFJFHSA-N 485.993 3.942 0 1 JHAF CC(=O)N1CC[C@H](c2ccccc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H](N)C(C)C)CC1 29041130 OXYLGIZAXMYPCH-DURWQBQJSA-N 462.638 3.704 0 1 JHAF CO[C@]12C=C[C@@]3(C[C@]14CCC(C)(C)[C@H]4O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5 36190592 ZKAKTJKHXAIHBA-UKJVJRIBSA-N 463.618 3.944 0 1 JHAF COc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc(F)c1)CCc1cc2c(cc1-3)OCO2 40976712 IKUZEFPPYXZIAX-UHFFFAOYSA-N 460.505 3.983 0 1 JHAF O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cc[n+]([O-])cc1 66114051 HXZDDUDYNIAFTO-RUZDIDTESA-N 450.922 3.620 0 1 JHAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OC 82191870 TWLWPZAOQMFPQG-RPBOFIJWSA-N 482.621 3.747 0 1 JHAF Cc1ccc(C(=O)Nc2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)cc1 95573568 QIAUYRRTFHKRJF-UHFFFAOYSA-N 487.965 3.874 0 1 JHAF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2 95599936 FSHRXRVHKASUJS-IQKBUIRBSA-N 483.540 3.867 0 1 JHAF O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCC2=C(CCCC2)[C@H]1CN1C(=O)c2ccccc2C1=O 95872271 NYPDIWSYASBOTK-BHIFYINESA-N 450.535 3.645 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(-c4cccnc4)cc2)[C@@H]3CO)c1 95873768 GPZRUKFNYIBIIW-KWXIBIRDSA-N 477.630 3.670 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 95899621 MDXQXHCOSKBQRT-ASASOQJESA-N 484.980 3.780 0 1 JHAF COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)CO 96929687 NSXXJWCUYQQNQT-JXMROGBWSA-N 468.575 3.862 0 1 JHAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCC(=O)n2nc(C)cc2C)cc1 103167730 CJKDIUGBSQVNHJ-UHFFFAOYSA-N 481.549 3.580 0 1 JHAF Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2)c1C 103225667 ABGKZMLRHLADIO-OUYJLQGDSA-N 455.558 3.577 0 1 JHAF Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C 115179608 INVALLJJWAMREW-RUZDIDTESA-N 489.664 3.834 0 1 JHAF Cc1ccc(-n2nc([C@@H]3CCCN(C[C@@H]4CCOC4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145886632 VIXUYHYYAPVGAN-LEWJYISDSA-N 485.592 3.692 0 1 JHAF C[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]3(C)O[C@]4(CC[C@]3(C)[C@H]1CCC[C@]2(O)CO)COC(=O)C4 198432198 HAXXAUGQIKCLFE-YOVANRTCSA-N 498.616 3.806 0 1 JHAF CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(C(=O)N2CC[C@H](O)C2)s1 205110946 HDXANJDUKAUXFF-AWEZNQCLSA-N 481.607 3.981 0 1 JHAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc2c(c1)OC(F)(F)O2 220218892 VNTNWUDQWRUOBE-UHFFFAOYSA-N 453.448 3.796 0 1 JHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccc(C(F)(F)F)nc2)nc1 221664038 XFSCNSBPYIWAHD-OGHNNQOOSA-N 474.443 3.832 0 1 JHAF O=C1Nc2ccccc2[C@@]12N1CSC[C@@H]1[C@@H](c1ccccc1)[C@@]21N=C(c2ccccc2)OC1=O 473111491 ZWNLOSWLURYPRU-PDMAMLTQSA-N 467.550 3.749 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(C(C)(C)C)c4[nH]3)cccc12 586936230 OQBMSMZBZAFVAG-FQEVSTJZSA-N 493.633 3.975 0 1 JHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(Br)c(F)cc2[nH]1 586964475 FFXHDCWJXVHSQB-UHFFFAOYSA-N 450.341 3.921 0 1 JHAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(I)cc2[nH]1 587182484 PWEOKHWVPPQQDN-MRVPVSSYSA-N 478.075 3.886 0 1 JHAF COC(=O)[C@@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587586807 JTAHGJAFLMTGKH-ZYKLXPEUSA-N 469.490 3.665 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCc3nnnn3C)c(Cl)c2)N1 587694545 MEMYPFIKJPZERY-OVWNDWIMSA-N 466.742 3.968 0 1 JHAF CC(C)c1nn(C)c2c1[C@](CCCC(=O)O)(c1cccc(I)c1)NCC2 962917034 KGYVHMMOGPVDSB-FQEVSTJZSA-N 467.351 3.792 0 1 JHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)C2(C[C@@H]3CN(C(=O)OCc4ccccc4)C[C@H]3C2)N1 963233869 QKJGZPRLVZUUAU-IECBHUPTSA-N 457.530 3.708 0 1 JHAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@H]2NCCC=C2c2ccncc2)cc1F 1772609340 GCWJWZUKVARVMV-QGZVFWFLSA-N 480.974 3.956 0 1 JHAF O=C(O)c1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1 1772637609 NCTLCRXIPGANCH-UONOGXRCSA-N 485.495 3.525 0 1 JHAF C=CC(=O)N1CCC[C@H]1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772652933 IFAFHAYKWFEZCA-LEWJYISDSA-N 457.534 3.975 0 1 JHAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2OC)cc1F 1857615379 WPRDSNRXCZQDQK-UHFFFAOYSA-N 461.497 3.659 0 1 JHAF c1cn2cc(-c3ccc4cc[nH]c4c3)[nH]c(=Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1 1911586311 PFEVMYPNBURSRS-UHFFFAOYSA-N 465.561 3.564 0 1 JHAF CC(=O)O[C@@H]1[C@H](O[C@@H]2CC[C@H](C)[C@]3(C)C[C@H](C(C)=CC=CC(C)(C)O)CC[C@H]23)OC[C@@H](O)[C@H]1O 2356677268 MRYOFKDORPTZIE-YOXHNVQMSA-N 480.642 3.507 0 1 JHAF CC[C@]1(Cc2ccc(OC)c(OC)c2)CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1OC(C)=O 5923794 YNJXMDFUQGZTBG-ZEQRLZLVSA-N 461.580 3.587 0 1 JHAF CC(=O)NCCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1 13441697 XRXVVLLKJAPVSO-UHFFFAOYSA-N 461.518 3.873 0 1 JHAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2[nH]nc(N)c2c1 13487200 RZGZSCPRYBOBIB-FYJGNVAPSA-N 465.510 3.799 0 1 JHAF O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2o1 13493279 CTFPGRYHAAMXHC-UHFFFAOYSA-N 461.952 3.729 0 1 JHAF C[C@H](NC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C)c1ccccc1 13557188 JSBLJFPGKGASNL-SFHVURJKSA-N 489.620 3.636 0 1 JHAF O=C(CCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCC2)CC1 13725897 RFLVWHYYLSCBCN-UHFFFAOYSA-N 465.598 3.678 0 1 JHAF COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccccc3)c2=O)cc(OC)c1 25208430 QITMSFMEYOZZEO-MJGOQNOKSA-N 488.544 3.769 0 1 JHAF biogenic COCCCNCC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 26498164 LSUURUVYLQJSHE-UHFFFAOYSA-N 460.619 3.715 0 1 JHAF O=C(CCCN1CCN(c2ccccc2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1 29123231 NHVXTLTUAOQVNV-UHFFFAOYSA-N 499.590 3.743 0 1 JHAF COc1cc(Nc2nn3c(N[C@@H](CO)C(C)C)cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1 29123342 QOWSAQDIRXHBBU-NRFANRHFSA-N 490.564 3.685 0 1 JHAF COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 34325207 PONSWFOKRNNNTR-LLVKDONJSA-N 470.394 3.807 0 1 JHAF COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4ccc5c(c4)NCCS5)CC3)c2n1 45202428 FYQPOCUJPDCEOO-NRFANRHFSA-N 483.613 3.583 0 1 JHAF CC(C)CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2 49035572 MYRVUVHDIGSCCC-UHFFFAOYSA-N 451.552 3.618 0 1 JHAF C[C@H](NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)NCc1ccccc1 66076396 LZHFRBIQGPNAHD-ZTOMLWHTSA-N 485.584 3.832 0 1 JHAF O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)O 72116385 XIRVOOJFZHUHPR-DQEYMECFSA-N 474.557 3.531 0 1 JHAF CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)c(OC)c2)cn1 84634445 UWVDXAWRKPGZLT-UHFFFAOYSA-N 463.494 3.846 0 1 JHAF COc1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1 95560005 PWMJRFKODLGQFT-MRXNPFEDSA-N 451.958 3.526 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95687502 JYGFGBGFPOJJBW-OSWQYVSFSA-N 499.652 3.948 0 1 JHAF O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2scnc12 114602262 YQHLZLIFZLFKSH-UHFFFAOYSA-N 487.676 3.787 0 1 JHAF Cc1nc([C@@](C)(CC2CC2)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3(F)COC3)cn2)no1 146398712 KRIDTILPJXPYLF-JEOXALJRSA-N 472.439 3.743 0 1 JHAF C[C@H]1C[C@H](CNC(=O)CCc2cc(=O)[nH]o2)CCN1C(=O)OCc1cc(Cl)cc(Cl)c1 217880680 PHVRJPZKWVNPQW-UONOGXRCSA-N 470.353 3.761 0 1 JHAF O=C(OC[C@@H]1CCCO1)[C@H]1[C@@H](c2ccc(O)cc2)[C@H](C(=O)OC[C@H]2CCCO2)[C@@H]1c1ccc(O)cc1 299845249 HWHVDBBSSBHSOU-OGEPHQFOSA-N 496.556 3.656 0 1 JHAF CCCCOc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1Br 586941092 FEIODKBUCSZTIN-UHFFFAOYSA-N 496.383 3.754 0 1 JHAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(COC(F)(F)F)nc1-2 587122643 CQUZBFZVWPRULT-UHFFFAOYSA-N 458.379 3.522 0 1 JHAF O=C(O)Cn1cc(I)c(-c2nc3cc(OCc4ccccc4)ccc3[nH]2)n1 587186222 VDMTYQXOLDCGPE-UHFFFAOYSA-N 474.258 3.695 0 1 JHAF COc1cc2c(cc1OC)C(=O)N(C[C@@]1(C)CC(=O)c3cc(C)cc(N)c3O1)/C(=C\Cl)N2 587374625 ILSAEQLQZCNYEG-DGGPYNQQSA-N 457.914 3.924 0 1 JHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Cl)c1OCC(N)=O 587541492 FFWUIINCPWEJEN-KNQAVFIVSA-N 455.850 3.621 0 1 JHAF COC(=O)C(=O)C[C@]1(c2c(F)cccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556412 JOZILWRCJVUPAP-HYBUGGRVSA-N 454.381 3.660 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(-c3cccnc3Cl)c(=O)nc2O)N1 587703048 FKGMPRFYHGKAOP-SBKAZYGRSA-N 479.737 3.686 0 1 JHAF COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587755841 PPXTUDBOVGQELT-FPTDNZKUSA-N 479.346 3.807 0 1 JHAF Cc1nn(C)cc1C(=O)C[C@@]1(c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587759140 SQPUWDFYYCLZJF-VERVWZFWSA-N 474.378 3.723 0 1 JHAF CN1CC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)C1 653866660 XJBHBQBUGCNLKS-JTQLQIEISA-N 462.330 3.960 0 1 JHAF COc1ccc(C)cc1-c1[nH]c2ccccc2c1[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963224186 RFCITUZCWGWCBT-WOVHNISZSA-N 481.556 3.722 0 1 JHAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)C1CC1)CC2 1772630471 VLLGLEYIWFYQHB-UHFFFAOYSA-N 471.552 3.918 0 1 JHAF C[C@@H](NC(=O)Nc1cc2[nH]nc(N3C[C@@H]4[C@H](C3)[C@H]3CC[C@@]4(C)O3)c2cn1)c1ccc(F)cc1 1772641793 XSHFJTBMFLHCAS-YJVGJELHSA-N 450.518 3.983 0 1 JHAF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@H](CC[C@]3(C)[C@@H]4Cc5c(oc(C)cc5=O)O[C@]4(C)C[C@H](O)[C@H]32)C1(C)C 2356482224 JAIMGPMKHPKLLV-AUZXRYKPSA-N 488.621 3.784 0 1 JHAF CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(OCC)cc4)c3C2=O)CC1 9838843 YPCPQHMNOJSJEY-UHFFFAOYSA-N 451.523 3.914 0 3 JHAF O=C(Cc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(I)cc(Cl)c21 13455378 PIFYHAKCJMSHQR-LSDHHAIUSA-N 470.694 3.613 0 1 JHAF COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN 13475694 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103253171 WWGOQPRTIDCRKZ-SANMLTNESA-N 486.664 3.823 0 1 JHAF CCOc1ccccc1-n1c(SCC(=O)Nc2cccc(OC)c2)nc2nnc(C)c-2c1N 135837722 RGXKJHLNYVEFOB-UHFFFAOYSA-N 464.551 3.796 0 1 JHAF CC(C)(C)c1cc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N[C@@H]5CCOC5)nc34)c2)[nH]n1 148274326 WHUYJJSCYLCQTR-CQSZACIVSA-N 491.531 3.776 0 1 JHAF COc1cc(/C=C\C(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)c4ccccc4)[C@H](C2)N3C)cc(OC)c1OC 169370645 PLZLLRPGNBZDSI-QQKALKKWSA-N 481.545 3.730 0 1 JHAF COC(=O)[C@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1 205038260 FSXUVCIWJCTTLC-ZJSXRUAMSA-N 469.545 3.561 0 1 JHAF NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Br)cn3)ccc2Cl)[C@H]2C[C@H]2O1 226069950 UZCLYOIVDQZQDG-WBHUJUFNSA-N 453.699 3.648 0 1 JHAF CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](N)CC(C)C 253673176 PZZHBZZBAUAQAV-ZKGSSEMHSA-N 461.691 3.663 0 1 JHAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccnc(OC)c3[nH]2)cc1 586949352 SNPVWVXYHKJNCV-UHFFFAOYSA-N 484.534 3.850 0 1 JHAF NC(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956823 UZRMKVQQGKPECN-UHFFFAOYSA-N 452.923 3.734 0 1 JHAF O[C@@](CN1CCC(c2nnc(-c3ccccc3F)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F 653764421 BEFMEVXKUJQKHJ-DEOSSOPVSA-N 484.482 3.513 0 1 JHAF O=C1CCCC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)O1 1857742259 KRVKQAWGUHEFMY-LOSJGSFVSA-N 478.589 3.545 0 1 JHAF O=S(=O)(c1cccc2ncccc12)N1CC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1 1857767482 ZEFQTKZNPBPUSX-IBGZPJMESA-N 493.658 3.820 0 1 JHAF CCC(C=CC(N)=O)=CCC[C@H](CO)C[C@H](C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C[C@H](O)[C@@H](C)[C@H](C)O2)C1 2356328137 PHXYBYWODHKWQV-AEJMUQHISA-N 465.675 3.731 0 1 JHAF CC=C(CCO)C(=O)O[C@]1(C)CCC[C@@H](c2cc[nH]c(=N)c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356443515 OCTILYPJAXQGIL-GJJMEYSYSA-N 490.556 3.873 0 1 JHAF CO[C@@H]1[C@H](C)O[C@H](C(C)(C)C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@]2(C)O)[C@@H]1C 2356814246 BYYZZGFUZGRDSB-HRFCMAKJSA-N 468.631 3.724 0 1 JHAF O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1c2ccccc2CCc2ccccc21 932097 SNTJAIBNZNZLCR-UHFFFAOYSA-N 466.545 3.640 0 3 JHAF O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)[C@H]1CCC(=O)N1Cc1ccccc1Cl 4035382 YGEMUJHRXZSIBA-HSZRJFAPSA-N 489.447 3.813 0 3 JHAF COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccccc2N)c1 791056 XKLIRMZVHBDCRB-RCZVLFRGSA-N 495.620 3.782 0 1 JHAF COCCN1CC(=O)N2C[C@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2127997 HYCFPWWHXLYMJH-HOYKHHGWSA-N 482.378 3.608 0 1 JHAF biogenic CC(C)NC(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841648 JARVZISYARUPPQ-LUDSIQSGSA-N 458.628 3.612 0 1 JHAF biogenic CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4044236 GLFLHXDNDDMBAK-UPVQGACJSA-N 486.975 3.766 0 1 JHAF Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccc2)C(=O)O)cc1 13587696 FGLAXNOJEHONOE-QHCPKHFHSA-N 489.638 3.765 0 1 JHAF CCN(CC)CC[S@@](=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964747 TZIRGPQGPAYVQD-HKBQPEDESA-N 478.636 3.514 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(C(O)(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1 28951661 GPMIKDVJZRUNCO-UHFFFAOYSA-N 480.524 3.986 0 1 JHAF CC[C@]1(C(=O)NO)CCC[C@H]1NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 36487960 VIJDVTZXENDHBS-NOZRDPDXSA-N 483.590 3.855 0 1 JHAF CNS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1 45339547 QJEFYFDXCLXWGY-UHFFFAOYSA-N 472.394 3.655 0 1 JHAF CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCCCCCCCC3)CC2)S1(=O)=O 49031706 RZDUOQROGWWVSU-UHFFFAOYSA-N 476.687 3.657 0 1 JHAF COc1ccc(S(=O)(=O)N(Cc2csc(NC(=O)c3cccnc3)n2)C2CCCC2)cc1 66252592 YNZZPSFBVUYMHB-UHFFFAOYSA-N 472.592 3.933 0 1 JHAF COCCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(-c3ccccc3)cc2)n1 82153753 LKKJTMZNVQCQBA-UHFFFAOYSA-N 473.577 3.563 0 1 JHAF COc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196030 CYYICQXGZOFHEH-UHFFFAOYSA-N 462.472 3.693 0 1 JHAF CCC(=O)N1CC2(C1)CN(Cc1cccc(Cl)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95793782 VUWKYWUHRUIALP-JOCHJYFZSA-N 467.997 3.880 0 1 JHAF O=C1N(Cc2cc(-n3cccn3)ccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173165 WQLGTLQORWJXLK-UHFFFAOYSA-N 453.550 3.620 0 1 JHAF COc1ccc(C(=O)Nc2ccc(NS(C)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)cc1 96907110 FFIDHUYNLVXETI-UHFFFAOYSA-N 486.546 3.915 0 1 JHAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(O[C@@H]4COCC[C@H]4O)ccc3Cl)nnc12 145784831 FZVXQWCWZWVXAE-WOJBJXKFSA-N 451.914 3.707 0 1 JHAF Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1 169352287 BRPCQVRPLNOXLB-UHFFFAOYSA-N 461.497 3.801 0 1 JHAF COc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)c1 169707418 NHZBTOFFMYBULF-ZDUSSCGKSA-N 478.402 3.660 0 1 JHAF Cc1cc(CN2CCC(O)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O 169711400 UPWWUGHXXUAOEG-UHFFFAOYSA-N 481.980 3.624 0 1 JHAF Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1Cl 218165315 NGGVZAHPAFVHHU-PMUMKWKESA-N 454.918 3.775 0 1 JHAF COCCOCO[C@@H]1C=C[C@H](OC(C)=O)[C@H](OC(C)=O)C=C[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C 254013022 NQCBVOZPBRFMSA-UDIRQSBCSA-N 480.598 3.749 0 1 JHAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@@]1(C)[C@@H]2CCC[C@@](O)(CO)[C@]2(C)CC[C@H]1C)OC(C)=O 299807569 FHDVTIGQPINNPO-VINMMLHCSA-N 482.614 3.676 0 1 JHAF COc1cccc(Cn2c(CO)c(-c3ccc(OC)nc3)c3cc(S(C)(=O)=O)ccc32)c1 299819697 DMTPAAAJALINFL-UHFFFAOYSA-N 452.532 3.665 0 1 JHAF COCCOc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 299832684 KDSVANHTYAGFHO-UHFFFAOYSA-N 454.548 3.785 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 299885412 VLWOFJIZLCDFJX-WSGUNEBOSA-N 490.984 3.981 0 1 JHAF CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2oc(=O)n(CCc3ccccc3)c12 473135390 OQWWFFJBIFUAKL-UHFFFAOYSA-N 487.484 3.875 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cccc(CO)c5)[nH]c4c3)cc2)CC1 586895650 RNGDSGJCVZPHIG-UHFFFAOYSA-N 455.562 3.722 0 1 JHAF O=S(=O)(c1ccc2nc(-c3cc(Br)ccc3Cl)[nH]c2c1)N1CCOCC1 586979888 FQUPXPVFQPBCBY-UHFFFAOYSA-N 456.749 3.667 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1c(N3C[C@H](C)O[C@@H](C)C3)nc3ccc(C)cn3c1=O)CC2=O 587487275 WHSDQXMQXFBGJP-HOIFWPIMSA-N 477.561 3.981 0 1 JHAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587500078 LMDJBNFMBNOYOW-XMMPIXPASA-N 452.894 3.889 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CC[C@@H]2C(=O)O)N1 587765517 CVZUNXZORTVWBX-YZRASEIHSA-N 457.340 3.659 0 1 JHAF CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963028937 PJPFDHFNPUJWPJ-MYUZEXMDSA-N 458.562 3.983 0 1 JHAF Cc1cc([C@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)no1 963070723 VZNACQPOHRMDNZ-LLJLJFOGSA-N 455.511 3.725 0 1 JHAF O=C(Nc1ncc(F)s1)[C@@H](CC1CCOCC1)n1cc(S(=O)(=O)c2cccc(Cl)c2)cn1 1772623573 HJCCYKYZZXYIDW-QGZVFWFLSA-N 498.989 3.961 0 1 JHAF CCO[P@@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(C(N)=O)cc21 1772634776 WSAPCSIKSUQMFB-GPWHBBDMSA-N 490.541 3.779 0 1 JHAF COC[C@H]1CCCN1CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857605033 LQMMKGBPRBSZOJ-CQSZACIVSA-N 457.625 3.505 0 1 JHAF COc1ccc(S(=O)(=O)Nc2ccc([C@@]3(O)CSC(=S)N3Cc3cccnc3)cc2)cc1 1857746913 SXUYUWBWOSXGBH-QFIPXVFZSA-N 487.628 3.570 0 1 JHAF CCc1cnc(N2CC=C(c3nc(COc4ccc(S(C)(=O)=O)cc4)cs3)CC2)nc1 1911575066 CDWKOTFDKDWEFG-UHFFFAOYSA-N 456.593 3.772 0 1 JHAF COC(=O)[C@@]12CCCCN1[C@H](c1ccc(SC3CCCCC3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 36386469 YMWIKLLMUXSHKT-HULNYRCFSA-N 456.608 3.795 0 3 JHAF CCN(CC)CCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2111046 QYLARILJIBLDDC-MUUNZHRXSA-N 487.604 3.870 0 1 JHAF biogenic CCCOc1ccc([C@@H]2CN3C(=O)CN(CCOC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2127281 BBGZBKMAMXUSDA-WTYVLRPYSA-N 491.588 3.643 0 1 JHAF biogenic O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1 9597791 CPSQDBHXYZWTOT-UHFFFAOYSA-N 454.573 3.749 0 1 JHAF COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(C)cc1)CC(=O)O 13558497 GOFLUZCVSLWGBX-PKTZIBPZSA-N 488.625 3.543 0 1 JHAF Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)n2)n1C(C)C 40846214 AEZMHSFAAKOLNC-UHFFFAOYSA-N 451.550 3.936 0 1 JHAF CCCNc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)cn1 45227357 VRBKEFZXBXYDBF-UHFFFAOYSA-N 469.611 3.680 0 1 JHAF CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(O)c(-c4cccnc4)c3)nn2)c1 60388751 JPHHELWIHXRDGY-UHFFFAOYSA-N 451.508 3.581 0 1 JHAF Cc1ccc([C@@H]2C(c3ccccc3)=NN(c3ccccc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1 72117995 FRIZNHDGFXHGFD-JOCHJYFZSA-N 452.514 3.792 0 1 JHAF COc1cccc(CNC(=O)[C@@H]2CCCN(C(=O)c3coc(-c4cccs4)n3)C2)c1OC 82081243 WLQPGLKWWMHYLC-MRXNPFEDSA-N 455.536 3.589 0 1 JHAF CCNc1nc(N(C)CCN(C)C(=O)c2cc(Cl)ccc2OC)nc2cc(OC)c(OC)cc12 82118108 OAELYYCUYHDXSB-UHFFFAOYSA-N 487.988 3.949 0 1 JHAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82126903 YXJJHXMURTUJID-QGZVFWFLSA-N 489.498 3.993 0 1 JHAF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(F)cc2)C[C@H]2C[C@@H]1C2(C)C 82139354 FRBUTUCHVOEBOG-OWNOGVFSSA-N 479.600 3.785 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95689189 LJEPJNUBINCHMU-QJMRKGMQSA-N 471.573 3.790 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)CC1CC1 95852620 MGUNUKVHMOQBTG-WHSLLNHNSA-N 485.547 3.530 0 1 JHAF CCCOc1ccc(C(=O)CN2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1 95921232 WTKMCYZVMOTXKM-UHFFFAOYSA-N 491.430 3.542 0 1 JHAF in-vitro CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN(C)C)cc1)c1ccccc1 101372856 JVOASSRFSRQUDN-RQZHXJHFSA-N 497.599 3.893 0 1 JHAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@H]21 169326300 PAVYSOUZQLFNIW-QKNQBKEWSA-N 454.398 3.832 0 1 JHAF COc1ccc([C@@H]2N[C@H](NCc3ccccc3)S[C@@H]2c2ccc(S(N)(=O)=O)cc2)cc1F 169727805 CHPZLYNWDORWQT-ZRBLBEILSA-N 473.595 3.674 0 1 JHAF Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2CCC2)CC3)c1 199682927 NBLWAKPCJUPYND-KAYWLYCHSA-N 479.646 3.729 0 1 JHAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(NCc2ccccc2)C1 200260271 MYFRLEMUOCHOTA-UHFFFAOYSA-N 472.570 3.650 0 1 JHAF NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 205053972 UGKHRGQDGMSGON-FXHACXQTSA-N 487.438 3.958 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)[C@@H]4CCCOC4)ncc3Cl)C2)cc1 261164065 RMAWLSGWBIHNBH-LDQXTDLNSA-N 474.005 3.600 0 1 JHAF Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C 263620961 QYVGOEVQCUQELI-UHFFFAOYSA-N 499.593 3.547 0 1 JHAF in-vitro CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)[C@@H]4CCCS(=O)(=O)C4)c3)n[nH]c2C1 299852641 VQAXOIUGIWGEFE-WZONZLPQSA-N 481.622 3.788 0 1 JHAF O=S(=O)(Cc1nc2cncc(Br)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951590 ZQOBUWORLZBCAN-UHFFFAOYSA-N 450.362 3.653 0 1 JHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3c(S)nc(S)nc3[nH]2)c1 587047896 BVKDYVBARBMXCZ-UHFFFAOYSA-N 450.977 3.894 0 1 JHAF O=c1ccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587058103 PZNWFZQJUGKAPD-UHFFFAOYSA-N 450.303 3.993 0 1 JHAF Clc1ncnc2[nH]c(-c3cc(I)ccc3I)nc12 587178764 KQTQBADIGYBFOL-UHFFFAOYSA-N 482.450 3.883 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](C(=O)OC)[C@H](C(=O)OCc2ccccc2)C1 587478220 IOWSPKKMBJDVSA-UNVFRBQDSA-N 452.503 3.991 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(S(=O)(=O)N2CCCC2)cc1 587605292 CECZKVCJGRJPJA-ZJSXRUAMSA-N 451.500 3.880 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)C(=O)Nc3ccccc3)c(=O)c3ccccc23)c(O)c1 587666876 GWVOFBXPRILCGW-UHFFFAOYSA-N 456.502 3.894 0 1 JHAF Cn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1ccnnc1 653730539 QBXAIVGOAROPJH-XLIONFOSSA-N 489.571 3.984 0 1 JHAF COc1cc(Cl)cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c1OCC(=O)O 962931739 XWEFYAFHDCVGCQ-REWPJTCUSA-N 499.903 3.998 0 1 JHAF COc1ccccc1[C@]1(CCC(=O)O)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963149413 UUIKMRCWGNHOCZ-IVZQSRNASA-N 462.524 3.507 0 1 JHAF Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(-c3c[nH]c4nccc-4c3)cc2)cc1 1857605379 BRIVRANKZZWLFA-UHFFFAOYSA-N 462.575 3.517 0 1 JHAF CCOC(=O)Cn1nc2c(c1-c1cc(OC)c(OC)c(OC)c1)-c1ccc(OC)cc1CC2 1857606669 LFVCDCCUKKNKSU-UHFFFAOYSA-N 452.507 3.913 0 1 JHAF Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@@H](CO)C(=O)O)CC1 1857754456 REFXTMLPVWSINW-YDHSSHFGSA-N 487.560 3.992 0 1 JHAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)NCc3ccccc3)ccc1O2 787827 VBRDXCWQRYDOMR-ZCYQVOJMSA-N 477.605 3.590 0 1 JHAF CC(C)(C)c1ccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1 788335 COPHDDMIGGUBBX-UKILVPOCSA-N 472.589 3.890 0 1 JHAF COc1ccc([C@H](NC(=O)Cc2cc3ccccc3[nH]2)C(=O)Nc2ccc3c(c2)OCCO3)cc1 3614648 LVSPARGSYRVNQY-SANMLTNESA-N 471.513 3.986 0 1 JHAF Fc1ccc(N2CCN(C[C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3ccccc3)CC2)cc1 8635655 CVIWDHBRDDTHKE-STWLZBDKSA-N 467.658 3.645 0 1 JHAF biogenic CN(C)CC(C)(C)CNC(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1-c1ccco1 12048701 ZIKIROUEJNNXCV-UHFFFAOYSA-N 488.548 3.636 0 1 JHAF CC(C)(C)OC(=O)N[C@@H]1CCN(CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 29392838 KRHQOBKALSRNJX-YFNKSVMNSA-N 482.600 3.577 0 1 JHAF CCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140095 HABWMFYFOMLBJD-JSXRDJHFSA-N 471.683 3.759 0 1 JHAF Nc1nc(N)c2c(n1)N(c1ccc(Br)cc1)c1cc(Cl)ccc1S2(=O)=O 40380580 ORRPSDCKHRZPDM-UHFFFAOYSA-N 452.721 3.673 0 1 JHAF CCN(CC)c1ccc(C2=NN(C(=O)COC(C)=O)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1 58590477 ITLFISMLXZCAQA-QFIPXVFZSA-N 483.565 3.799 0 1 JHAF C[C@@](O)(c1ccc(S(=O)(=O)c2ccc(CC3(C(N)=O)CC3)cc2Cl)cc1)C(F)(F)F 64559689 TVNOLCOMISTRDM-GOSISDBHSA-N 461.889 3.751 0 1 JHAF O=C(NCc1ccccc1F)[C@@H](CCO)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 66102485 JQNLUQWCOIWVMO-AREMUKBSSA-N 497.561 3.878 0 1 JHAF COc1cccc(-c2nc3ccc(-c4cccc(CN(C)C)n4)cc3c(=O)n2CC(=O)NC(C)C)c1 71341219 XJMMTORGUXAPBN-UHFFFAOYSA-N 485.588 3.720 0 1 JHAF N[C@@H](CC(=O)N1CCN(Cc2ccc(-c3ccccc3)cc2)C(=O)C1)Cc1cc(F)c(F)cc1F 71341643 CJXBVMKCBWMPFE-JOCHJYFZSA-N 481.518 3.902 0 1 JHAF COc1cc(OC2CN(C(C)=O)C2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72176095 HNUMAQXJLHNFCC-UHFFFAOYSA-N 464.913 3.806 0 1 JHAF FC(F)(F)c1ccccc1OC1CCN(c2ccc(-c3cncc(-c4nnn[nH]4)c3)nn2)CC1 82154369 DLLMJHMAIDPLNQ-UHFFFAOYSA-N 468.443 3.785 0 1 JHAF COc1cccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](c2ccccc2)CN3)c1 82208613 RHCJVEANMQYCHU-OAQYLSRUSA-N 489.601 3.653 0 1 JHAF C[C@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212201 AWUIYLVRFAYPII-LBPRGKRZSA-N 475.332 3.662 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 82213314 BVLWPJNHAVWKAP-ODUWTPAPSA-N 458.643 3.960 0 1 JHAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)C2=O 95849117 NCIZYGIVVKAPIW-MZLICYQSSA-N 482.625 3.569 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)Nc2ccc(F)cc2)CC1 95864585 MNTNDSSOSNRAHQ-QFIPXVFZSA-N 480.540 3.777 0 1 JHAF COc1ccccc1NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 95894710 XSWGVYBCLSKRHG-VVZHRXSXSA-N 473.529 3.805 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95900674 MCJXNBRGFCMFNB-YTAKYCMFSA-N 465.550 3.774 0 1 JHAF COc1cc([C@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2Cc2ccco2)cc(OC)c1OC 100276124 ZCGLMAUWXBKNGB-OALUTQOASA-N 455.488 3.519 0 1 JHAF CN[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 199684422 VVXKWHZAYWHCAO-RPWUZVMVSA-N 463.043 3.909 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3ccc(Cl)s3)C[C@@H]3C[C@@H]32)c2ccccc21 205038917 YRTJJUVKLHBCBC-GOPGUHFVSA-N 457.943 3.594 0 1 JHAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)COc1ccccc1 206915665 MOACKNGYEZBPJJ-OAQYLSRUSA-N 458.923 3.813 0 1 JHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC4(COC4)C3)c2n1 207611942 JNALNDKPDLSJNK-UHFFFAOYSA-N 457.538 3.794 0 1 JHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccnc(C(F)(F)F)c2)cn1 221663399 RAPXSRRDJSAQDZ-OGHNNQOOSA-N 474.443 3.832 0 1 JHAF CCN(C(=O)O)S(=O)(=O)N1CC=C(c2cc3c(-c4cc(F)ccc4OC)c(F)cnc3[nH]2)CC1 226052421 YIKUIHVXAGZOIF-UHFFFAOYSA-N 492.504 3.851 0 1 JHAF Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(Cl)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H]32)c1 226072918 DYASWFLGSYONEJ-XBHMSOGKSA-N 454.836 3.795 0 1 JHAF C=C(N)NCCC(=O)N[C@@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1 261098842 FXXYFMCSKFAZQV-BJWTXYQKSA-N 476.665 3.661 0 1 JHAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 261107412 HQAMJNKOXUQUKS-XYWHTSSQSA-N 452.574 3.657 0 1 JHAF CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)[C@@H](CC(C)C)[C@@H](c2ccc(O)cc2)C1=O)C(=O)O 473198666 UKXDVIOWSVXUDP-MYGLTJDJSA-N 474.598 3.537 0 1 JHAF COC(=O)c1cc2[nH]c([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2cc1OC 586939865 YBJDBYPDRJBYFP-GOSISDBHSA-N 451.932 3.687 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Cl)c(Cl)nc4[nH]3)cccc12 586942465 VQOCSFWRXOMWQD-UHFFFAOYSA-N 450.351 3.962 0 1 JHAF Cc1nccc2[nH]c([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 586943577 FKUZUUJIOSOUIC-IBGZPJMESA-N 466.611 3.634 0 1 JHAF Cc1ccnc2[nH]c([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 586944339 SMRXREBVLDXBSS-IBGZPJMESA-N 466.611 3.634 0 1 JHAF CCOc1n[nH]c(-c2nc3c(I)cnc(Cl)c3[nH]2)c1Br 586980362 WEHWNAPVVKIKKT-UHFFFAOYSA-N 468.480 3.767 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccnc(OC)c4[nH]2)cn3C2CC2)CC1 587172656 JJEPOAJTDWHSRC-UHFFFAOYSA-N 462.529 3.564 0 1 JHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 587344561 DCVGYXDNVUAMTC-GYFXARKMSA-N 453.510 3.970 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1 587769886 OYPSJRPNSGTIDU-XITNVPRNSA-N 457.340 3.802 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805666 HDBNWJLTCQLRLQ-NPMABZOXSA-N 494.357 3.906 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C12C[C@@H]3C[C@H](C1)CC(n1nnc(C)n1)(C3)C2 587870197 XXDCZDAPJMZGAQ-BXBLUCELSA-N 487.486 3.903 0 1 JHAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(c5nccs5)C[C@H]43)nc(N3CC4CC3C4)n2)cc1OC(F)F 653763862 JHBAKMOEUMYNQQ-ALRSZZJFSA-N 483.548 3.627 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2cn(C)c3ccccc23)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962574987 VBTOIFCXHGCNEF-YHAMSUFESA-N 450.535 3.713 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@@]31N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962698351 GYKVTUSWPORXKM-BJNFXHASSA-N 470.463 3.914 0 1 JHAF CC(C)(C)OC(=O)N1CCO[C@H]([C@@]2(C3CC3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)C1 962710528 LSYXDHNRADVYCA-SPEDKVCISA-N 488.478 3.685 0 1 JHAF NC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CCC[C@H](O)C3)cnc2N)cc1F)c1cccc(Cl)c1 1772607686 DCYFOJKSNVUYSX-FYINFDKHSA-N 483.975 3.967 0 1 JHAF CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)c1cc(Cc3nnc(O)c4ccccc34)ccc1F)C2 1857646006 BJNFZLBFEJFICR-UHFFFAOYSA-N 478.524 3.758 0 1 JHAF COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(Cc3cccc(C)c3)nn2)cc1 1857652357 FQDGAFCBJNMWFJ-VWLOTQADSA-N 483.572 3.648 0 1 JHAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4050122 MBANRAHNUGARIU-YSNWRPKNSA-N 473.367 3.969 0 1 JHAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1 4080698 AZCSQZJFFDHVSN-AOYPEHQESA-N 474.561 3.760 0 1 JHAF CCSc1ccc2ncc(-c3ccnc(Nc4ccc(S(=O)(=O)NCCOC)cc4)n3)n2c1 14945894 RUMYYOSNSRQLJJ-UHFFFAOYSA-N 484.607 3.572 0 1 JHAF CCN1CCN([C@H](CN2CCN(C[C@H](C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 22927973 RYDUDODXFYAIDL-WNCULLNHSA-N 466.645 3.641 0 1 JHAF CC(C)n1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1 26749977 WQNHXIPREYUODO-LKWCPCFXSA-N 484.503 3.634 0 1 JHAF O=C(O)CNC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 27187007 VGJQYLJNZLUDFM-FTENISHLSA-N 498.623 3.899 0 1 JHAF CCN(c1ccccc1)c1nc(N)nc(NS(=O)(=O)c2cc(C)c(Cl)cc2S)n1 27312572 WNHQKPWRNTVPLL-UHFFFAOYSA-N 450.977 3.663 0 1 JHAF O=c1n(CCCN2CCN(c3cc(-c4ccccc4)c4ccccc4n3)CC2)nc2ccccn12 29208202 WJYROFYQXFTORZ-UHFFFAOYSA-N 464.573 3.924 0 1 JHAF CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CC4)[C@H](C(=O)N[C@H]4CCCC[C@@H]4C)[C@]34C=C[C@H]2O4)cc1 33712395 PMWWZXZCGZKVKZ-UBOLZHGDSA-N 491.632 3.756 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 82181081 CZANOXDILKRGTJ-FUDKSRODSA-N 485.625 3.942 0 1 JHAF COc1cccc(CC(=O)N2CCc3c(c(=O)[nH]c4c3c(CC(C)C)nn4CC(F)(F)F)C2)c1 82222884 KZMOYIIOTJTFCK-UHFFFAOYSA-N 476.499 3.621 0 1 JHAF O=[S@]1[C@H]2C[C@H](S(=O)(=O)Oc3ccc(O)cc3)[C@@H]1C(c1ccccc1)=C2c1ccccc1 84670146 DXHHHLGFFJMYNB-GJNOYUONSA-N 452.553 3.984 0 1 JHAF COc1cc(N2CCCN(C(C)=O)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1 95555242 XXNZEMMEGHXJRJ-UHFFFAOYSA-N 478.597 3.667 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C 95679379 FDVAQTVKGLKQFL-RHGYRFJNSA-N 473.614 3.558 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccnc1)[C@@H](C)CO2 95680535 VSGWLTALISGDKV-RNHFSVANSA-N 497.640 3.619 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccc(F)cc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95692162 DLQPGZNWCDDUSB-NXMSCROESA-N 499.583 3.821 0 1 JHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95866206 QMDNDJCCBDKKQB-VDKIKQQVSA-N 463.484 3.835 0 1 JHAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H]1C 95868077 LACBMNRHJVAXIP-FTRWYGJKSA-N 473.536 3.794 0 1 JHAF CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95899219 OWPXWWCVMFAFIQ-DCLXLUIPSA-N 483.074 3.803 0 1 JHAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/C[C@@H](O)CC[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C 101591792 MDJGLFFJLUGHOF-ORHJENHISA-N 479.617 3.733 0 1 JHAF O=C(c1nn(-c2ccc(-c3ccccc3)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112941380 MNRNDMCPHZQIQQ-UHFFFAOYSA-N 485.565 3.966 0 1 JHAF O=C(CN1C/C=C\CCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1 169294476 IADGNCNLTQZFBV-JZPIVDQYSA-N 455.942 3.602 0 1 JHAF O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1 169698245 IIXRBRRPZFGPJV-UHFFFAOYSA-N 487.589 3.651 0 1 JHAF CC(C)Oc1ccc(Nc2cc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1 204098012 SIUDUNDIKUUPOZ-INIZCTEOSA-N 471.941 3.963 0 1 JHAF COc1cc(C(=O)N2CCCC2)cc(N(CCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204171351 RZUSPPRBXWUVRY-UHFFFAOYSA-N 486.576 3.795 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)F)c3)C[C@H]3C[C@@H]32)c2ccccc21 205053606 UCPZLYBMWTUYQE-HQOQDVMHSA-N 469.448 3.803 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@@H]32)c2ccccc21 205056117 WPZMJRNXGPERPQ-VMDGZTHMSA-N 469.904 3.672 0 1 JHAF NC(=O)[C@H](O)[C@@H](O)c1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12 205471581 LGQCXQLQZDVWKA-LEWJYISDSA-N 457.408 3.716 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)NN4CCC[C@](CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1 217728484 XVCZSCCZNYJRQD-SANMLTNESA-N 493.514 3.762 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(F)c3[nH]2)C(C)C)cc1 586933172 NHACSIXQLQHZNW-SFHVURJKSA-N 497.390 3.776 0 1 JHAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(N)c(N)cc5[nH]4)c3c2)cc1 586954085 VMVRWBWDAYVDHF-UHFFFAOYSA-N 490.545 3.848 0 1 JHAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966496 GGJXXTKXNDEQSL-UHFFFAOYSA-N 463.928 3.511 0 1 JHAF CSc1sc(-c2nc3cncnc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182323 DYRTWQAXEWOXEM-UHFFFAOYSA-N 480.378 3.590 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 587863016 AXIJTKPRVSAOPY-UHFFFAOYSA-N 467.469 3.847 0 1 JHAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)COc2cc(F)cc(F)c2)CC1 621476145 ULTGEUKDDQJIHT-IYARVYRRSA-N 452.885 3.620 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(COc4ccc(F)c(F)c4)CC3)n2)c1 1772580748 ASLBCLDEFROURU-UHFFFAOYSA-N 454.481 3.548 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cnc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 1857746739 TUJFJBUKZPAUCF-UHFFFAOYSA-N 499.570 3.854 0 1 JHAF O=C1[C@H]2C[C@@H](CN2C(=O)c2ccno2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356299211 BVDDAXCCONISSW-FUHWJXTLSA-N 473.407 3.782 0 1 JHAF COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 72139420 ATUVMDJXURYCAD-AREMUKBSSA-N 495.587 3.800 0 3 JHAF COc1ccc(CNC(=O)[C@H](CC(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2134754 WNIWICNAYLGUEO-NEKDWFFYSA-N 488.588 3.943 0 1 JHAF biogenic CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2c(F)cccc2Cl)C1 4296536 CDDGRUBDEMSBGT-ZRCAFCQKSA-N 464.324 3.961 0 1 JHAF CCN(CC)CCCN1CC(=O)N2[C@@H](c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042916 ZBXCCSUZIPQYMP-SQHAQQRYSA-N 474.605 3.593 0 1 JHAF biogenic O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 28895199 QJOHVBLHDNNUNC-SANMLTNESA-N 477.630 3.774 0 1 JHAF CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(C)(C)C)N=C(c2ccccc2)c2ccccc21 28952613 KRDTXXFIMSFRDD-BVAGGSTKSA-N 496.611 3.716 0 1 JHAF Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2F)n1C(C)C 40981247 QRXILYGJPUNEPE-UHFFFAOYSA-N 451.550 3.936 0 1 JHAF C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC[C@H](c2cccc(F)c2)C1 49089480 XZFMVOXGVHVWCF-RDJZCZTQSA-N 464.497 3.713 0 1 JHAF CC(C)C[C@H]1C(=O)N(COC(=O)[C@@H](C)c2ccc(Oc3ccccc3)cc2)S(=O)(=O)N1C 64361658 SMIKENOZDYVJQD-UWJYYQICSA-N 460.552 3.517 0 1 JHAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)Nc5ccccc5)sc34)cc2)CC1 64548648 PAEFKBWKOFUIRD-UHFFFAOYSA-N 460.563 3.881 0 1 JHAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2csc(Nc3ccccc3)n2)c1OC 82085247 PTDAJWAWMFIWTN-LJQANCHMSA-N 466.563 3.825 0 1 JHAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCc4ccccc43)N(C(=O)c3ccco3)C2)c1 82220857 ZGXMLEZKRBLUFU-GMKZXUHWSA-N 460.530 3.892 0 1 JHAF Cc1cccc(C(=O)Nc2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1 95571939 WBVXZRQSHNDWNO-UHFFFAOYSA-N 487.965 3.874 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C 95679753 BTAOTOCUULXROM-RRQZXNHTSA-N 493.604 3.682 0 1 JHAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cccc(C(=O)Nc3ccccc3)c2)c1 114078622 MIRDRGNIUOZRES-UHFFFAOYSA-N 454.534 3.708 0 1 JHAF Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)cccc2n(C)c1=O 117156261 MESAZEZGAZMOOO-UHFFFAOYSA-N 475.357 3.849 0 1 JHAF 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 135772841 VYUIKSFYFRVQLF-LUWAETAISA-N 464.687 3.806 0 1 JHAF CC[C@](c1ccc(Br)cc1)([C@@H](C)O)n1ncc2c(NS(C)(=O)=O)cccc21 141988496 WUVQTDRYUCDOAZ-BFUOFWGJSA-N 452.374 3.705 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)NC3CCOCC3)c(F)c2)n1 142114412 FRXCQNVEIICSBN-MGPUTAFESA-N 471.533 3.679 0 1 JHAF CC(C)c1c(C(=O)N(C)C)sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12 146473706 GJCGSZLTNPLCBK-UHFFFAOYSA-N 459.660 3.845 0 1 JHAF COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1 146907094 XNZMAFVFOMKHPS-LBPRGKRZSA-N 472.958 3.540 0 1 JHAF O[C@H]1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)CC2)C1 169706900 BAMUDEHGCAVPNN-FQEVSTJZSA-N 499.623 3.664 0 1 JHAF C[C@H](NC(=O)Cc1cncnc1)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709573 MESNHMJNLDVMLO-DFBJGRDBSA-N 473.577 3.738 0 1 JHAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709619 MTIIDMFFLXTLNT-KXBFYZLASA-N 458.465 3.862 0 1 JHAF CN1CCN(c2ccc(CNc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1 203005017 YGJNTIGPVQYQSU-UHFFFAOYSA-N 483.418 3.947 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@@]23CCCC[C@@H]2C3(F)F)cc1F 216263865 YXSMNJJREGDZRE-ICSRJNTNSA-N 458.502 3.588 0 1 JHAF CCCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1 218106410 IGLSLLWKILRJQQ-UHFFFAOYSA-N 480.638 3.842 0 1 JHAF Cc1cc2nc(O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCC(OC[C@@H](C)F)CC1 261140987 NBIDPPNVCFEPLC-CVEARBPZSA-N 456.518 3.539 0 1 JHAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO 299822367 NPVJKFWTZRIYHO-ROSHKRJISA-N 467.691 3.742 0 1 JHAF COC(=O)C1=Cc2cc(OC)c(OC)cc2-c2c(cc(OC)c(OC)c2OC)C=C1C(=O)OC 377848796 ZTKNTGFRXZPZAE-UHFFFAOYSA-N 470.474 3.523 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c(F)c3[nH]2)C(C)C)cc1 586932425 FGGFDFUZXDHGKC-GOSISDBHSA-N 497.390 3.776 0 1 JHAF CCOC(=O)c1cnn(-c2ccc(-c3nc4nc(C(=O)OC)ccc4[nH]3)cc2)c1C(F)(F)F 587114498 CMLXTKDCUXRVCL-UHFFFAOYSA-N 459.384 3.793 0 1 JHAF COc1nccc2nc(-c3ccc(I)c(I)c3)[nH]c12 587178409 AQVXWIJUOLITHQ-UHFFFAOYSA-N 477.043 3.843 0 1 JHAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2ccnc(Br)c2)c1OCC 587941540 WCHUBVGVTMIPQV-UHFFFAOYSA-N 455.305 3.786 0 1 JHAF COC(=O)c1cccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c1OC 963154727 LZTDSQJRMHQHRW-DEOSSOPVSA-N 476.529 3.869 0 1 JHAF CCOC(=O)[C@]1(c2c(F)cccc2Br)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963614626 XOHCUPBYKCBMBU-QKVFXAPYSA-N 452.320 3.946 0 1 JHAF NS(=O)(=O)c1ccc(N2N=C(c3ccc(OCC4=NCCO4)cc3)C[C@H]2c2ccc(F)cc2)cc1 1772649975 MOYITUUQEGNDQI-DEOSSOPVSA-N 494.548 3.636 0 1 JHAF Cc1nc2sc(C(=O)NC[C@@H](C)c3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F 1857591528 WUSFNASFKWPOOP-LLVKDONJSA-N 463.529 3.547 0 1 JHAF COCCN=c1[nH]c(=N[C@H]2CC[C@@H](NC(=O)NC(C)C)CC2)c2cc(-c3cccc(F)c3)ccc2[nH]1 1857640431 JTGSJAPEPMOZOM-SZPZYZBQSA-N 494.615 3.769 0 1 JHAF O=C(Cn1cnc2ccccc21)Nc1cccc([C@H](NC(=O)OCc2ccccc2)C(=O)O)c1 1857652210 NDEKKBSRPGPEEP-QHCPKHFHSA-N 458.474 3.727 0 1 JHAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3ccccc3Cl)c21 3662151 NRBBGFIIDXGCLM-UHFFFAOYSA-N 457.777 3.533 0 1 JHAF COc1cc(N(C)C(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 28232059 MITIGFQJSYYKFY-OAHLLOKOSA-N 469.891 3.878 0 1 JHAF CC1=C[C@@H]2[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12 40640713 FKAINCOIINXAOK-SUKPOMATSA-N 488.628 3.730 0 1 JHAF C=Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1 40863589 XNVZMIQGQHRIQL-OKIGDJELSA-N 458.507 3.643 0 1 JHAF CNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1Cl 62154036 QHAJMBOYAAUNDT-UHFFFAOYSA-N 474.908 3.940 0 1 JHAF OCC1(N2CCC(n3c(N4C[C@H]5CNC[C@@H]5C4)nc4ccccc43)CC2)CCCCCCC1 66112461 MEBYDATXPNEUSM-FGZHOGPDSA-N 451.659 3.804 0 1 JHAF CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2c[nH]c(S)n2)cc1-c1ccccc1C)C(=O)O 72180562 DXSJJQFJVDFBBY-FQEVSTJZSA-N 498.630 3.791 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(OCC)cc1 82193940 DCBNIGINBCHAKL-SCQCYMFISA-N 450.579 3.897 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1 82197019 ALJKKIAICYZEGY-WSDFULDFSA-N 478.633 3.939 0 1 JHAF 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CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1c(F)cccc1N1CCOCC1 963149804 QYMORKYKTRBVPF-HXOBKFHXSA-N 477.558 3.629 0 1 JHAF CNC(=O)c1cc([C@]2(c3ccc(Cl)cc3)NCCc3ccc(O)cc32)c(Br)[nH]1 963343353 UJJUUAMTVSSEMH-OAQYLSRUSA-N 460.759 3.933 0 1 JHAF O=c1ccc(OCCCN2CCN(c3ccccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1 1772570197 AFXWVOVMMKFRCZ-UHFFFAOYSA-N 460.365 3.525 0 1 JHAF O=c1c2cc(F)c(NCCCN3CCOCC3)cc2nc2n1CC/C2=C\c1ccc(F)cc1 1772618529 KFPQBDQVCFQUEX-NBVRZTHBSA-N 452.505 3.753 0 1 JHAF C=CC(=O)Nc1cc(Nc2nccc(-c3noc4ccccc34)n2)c(OC)cc1N1CCN(C)CC1 1857558476 JEAUBUUKRGEPLR-UHFFFAOYSA-N 485.548 3.913 0 1 JHAF Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)o1 1857592492 RZBBQNAIKHGIFW-UHFFFAOYSA-N 462.550 3.655 0 1 JHAF CCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 2111225 LTYWECVTELCBHT-AREMUKBSSA-N 460.534 3.947 0 1 JHAF biogenic CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)cc1OC 4296968 QICDRANYXPJZRI-AMPPILSTSA-N 460.958 3.972 0 1 JHAF C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1 12504482 GNYWBETUYIZBHL-CQSZACIVSA-P 499.345 3.667 0 1 JHAF investigational Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCCCCC(=O)O)cc1 28363925 HWUVGMDIZJKRNZ-HSZRJFAPSA-N 494.592 3.934 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(C(=O)C(=O)N1CCCC1)CC2 29124162 OVSBYQQMCDXSKU-NRFANRHFSA-N 473.367 3.563 0 1 JHAF CCCNS(=O)(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21 36348644 KMUFOVGPZGUDEB-UHFFFAOYSA-N 497.577 3.878 0 1 JHAF C[C@H](NC(=O)[C@@]1(O)CCC(F)(F)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F 40940357 HOUDLJVCDPVQIU-WVDJIFEKSA-N 498.868 3.598 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCC3=O)c2)CCCCC1 58537978 WLNJAXBWILAYMG-IZZNHLLZSA-N 499.602 3.949 0 1 JHAF Cc1c2c(=O)[nH]n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)c2c(C)n1-c1ccccc1 72118785 ATNNMVPFXAZUSY-UHFFFAOYSA-N 477.996 3.573 0 1 JHAF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NC[C@@H]3CCCO3)n2)c(OC)c1 82193985 IZKCPJUFMQWSDX-RDJZCZTQSA-N 451.614 3.656 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 82219866 SJFXBHCCUYPCSL-SFTDATJTSA-N 480.671 3.682 0 1 JHAF Cc1cccc2cc(Cn3nc(C#CC4CC4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12 88345838 ZQJXAEHYCHTIFF-UHFFFAOYSA-N 464.504 3.970 0 1 JHAF CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCOCC2)CC1 95595899 VEUFFUITUAYLDO-UHFFFAOYSA-N 479.412 3.942 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 95680447 JEXRXNMZTUKAGE-RNHFSVANSA-N 482.625 3.826 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1cccnc1 95729499 IERISQUFPFVSDP-IPVFLDMMSA-N 499.677 3.940 0 1 JHAF CCC(=O)N1CC2(CN(Cc3ccc(Cl)cc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95868603 VDKOYGIOMRNMHN-JOCHJYFZSA-N 467.997 3.880 0 1 JHAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@@H]2N1C 95880835 YVFOUZBQSQFBMJ-OGKREWGMSA-N 455.558 3.781 0 1 JHAF CCOC(=O)[C@H]1CCCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)C1 103299918 ABXJLQSCNDLRCW-YJBOKZPZSA-N 491.997 3.936 0 1 JHAF O=C(NCc1cccc(Cl)c1F)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168499540 HXKCAPOWZOKBGF-NPDDRXJXSA-N 474.020 3.916 0 1 JHAF Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1 169698520 PLXVLFKCDPCRDH-UHFFFAOYSA-N 452.462 3.556 0 1 JHAF COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)ccc2F)c(F)c1 205637911 JDGJVHTXRIDZOI-FCEWJHQRSA-N 493.461 3.677 0 1 JHAF Cc1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC(CO)C2)n[nH]1 224437618 ZBIZKPWWBLFXLN-UHFFFAOYSA-N 463.872 3.629 0 1 JHAF NC1=N[C@@](CF)(c2cc(NC(=O)c3ccc(Br)cn3)ccc2Cl)[C@@H]2C[C@@H]2O1 226110040 UZCLYOIVDQZQDG-MRAWALMUSA-N 453.699 3.648 0 1 JHAF CCOC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)[C@H]2S1 253664548 KLQUNDOIRWHEPS-UOIREZJNSA-N 486.586 3.801 0 1 JHAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccc(F)cc1 261075315 AVHWSQKJWQBOIR-XUTJKUGGSA-N 489.613 3.604 0 1 JHAF Cc1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Cl 586934489 COJOYTKUHOFBMN-HNNXBMFYSA-N 476.407 3.632 0 1 JHAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 586940277 YVMLLJMLHGPHMV-SECBINFHSA-N 490.754 3.960 0 1 JHAF Cc1ccc(-n2cnnc2SCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1Cl 586968407 RGANRUXESUJGPG-UHFFFAOYSA-N 462.988 3.648 0 1 JHAF COc1cc2c3c(c1)O[C@](C)(CC(=O)Nc1ccc(I)cc1)[C@@H](C2)C3=O 587427051 GNUVHXQUZPQOIR-MGPUTAFESA-N 463.271 3.835 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1cccc(OC)c1OCCN1CCN(C)CC1)CC2=O 587474265 FWOFFZFCOHEWKA-DEOSSOPVSA-N 454.567 3.686 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCc3nnnn3C)c(Cl)c2)N1 587694543 MEMYPFIKJPZERY-GIGQVBGESA-N 466.742 3.968 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809353 PVBITIAMMXMROK-WHEQGISXSA-N 464.331 3.897 0 1 JHAF C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cncnc1 1857536252 WHWZJDCGSGPQIU-IXFJSXITSA-N 454.277 3.890 0 1 JHAF COc1c(NCCN)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccccc4)cc3)c12 1857605867 KQVJYODEISHNPW-UHFFFAOYSA-N 461.493 3.933 0 1 JHAF O=S(=O)(Nc1ccc([C@@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1cccc(F)c1 1857745937 QORRHTANWGRWAQ-NRFANRHFSA-N 475.592 3.701 0 1 JHAF COc1ccccc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1 1368670 QHRLIQVZSCVBLO-UHFFFAOYSA-N 463.607 3.686 0 3 JHAF Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 8582835 DZKFJCDJZJZWDD-GOSISDBHSA-N 484.603 3.520 0 3 JHAF O=C(C1CCC1)N1CCc2cc(S(=O)(=O)C3CCN(Cc4ccc(F)cc4)CC3)ccc21 201469424 STYNFIKZQDXWAP-UHFFFAOYSA-N 456.583 3.953 0 3 JHAF COc1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 201473278 MDNZZXLYOGSSJS-OAHLLOKOSA-N 455.001 3.790 0 3 JHAF COc1ccc(CCN[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC 776013 INICIONUCURSFR-FCHUYYIVSA-N 495.620 3.537 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4080989 GGXVIUPWVLGNIK-RELGLDOUSA-N 489.572 3.711 0 1 JHAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 13779672 XSDARYRXXMUVBS-UHFFFAOYSA-N 457.640 3.971 0 1 JHAF COc1cc2c(cc1OC)CN(C(=O)CCN1CCC[C@H](CCOc3ccc4c(c3)OCO4)C1)CC2 26828257 IDQRVBUTYJCFOY-HXUWFJFHSA-N 496.604 3.888 0 1 JHAF CCN1C(=O)c2c(nc(Br)n2Cc2ccc(OC)cc2)N2C[C@@H](Cc3ccccc3)N=C12 28523567 DWBPUEHZXWQUJX-GOSISDBHSA-N 494.393 3.966 0 1 JHAF CC(=O)N1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 40954800 WSDGMDUTHWKDMT-UHFFFAOYSA-N 471.557 3.676 0 1 JHAF Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C 72106309 VKHONVSQNFWVNF-QFIPXVFZSA-N 496.055 3.672 0 1 JHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)C2)nc1F 72317153 MDAFIYVGUWJYCU-QHCPKHFHSA-N 471.414 3.961 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cc(OC)ccc2OC)C1 82199306 XXOBJNLXLMHSSF-ILBGXUMGSA-N 498.620 3.861 0 1 JHAF CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC 82214097 KNYPITYDBOZSHN-PZJWPPBQSA-N 457.596 3.528 0 1 JHAF COC(=O)CN(C[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1ccccc1)C(=O)C(C)(C)C 84687949 GQNHFBFYWMIIBE-OFNKIYASSA-N 454.592 3.991 0 1 JHAF COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)([C@@H]4C=CC[C@@H](C)C4)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)N34 85532316 SKLICQNSXZSCEO-AODUZEQTSA-N 497.632 3.937 0 1 JHAF biogenic,in-vitro COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccccc1F)CC31CCN(C(C)=O)CC1 95865911 LQCWQFCXWSHFPJ-HSZRJFAPSA-N 494.567 3.787 0 1 JHAF CC(C)N1CC2(CN(Cc3ccccc3F)C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872171 GXOJLJYDOXVLMN-UHFFFAOYSA-N 474.536 3.971 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 95888000 RSDXJJMFGLKBGQ-SSPYTLHUSA-N 485.625 3.892 0 1 JHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@@H](C)N2CCN(C)CC2)[C@@H]1c1ccccc1 100102806 QKVXBFDTWQMMBU-CYPYXQILSA-N 479.621 3.504 0 1 JHAF C[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C(F)(F)F)c2n1CCOC2)c1ccc(F)cc1 146067461 DBYYWKZVBIEKFG-BFUOFWGJSA-N 453.436 3.815 0 1 JHAF COC(=O)CCCC(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168454294 BEKYWVXPQZBUBP-WIRSXHRWSA-N 475.383 3.676 0 1 JHAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)Nc2cccc(-c3ccccc3)c2)c2ccccc21 205052988 HFVINVXKHIJSLQ-CYFREDJKSA-N 482.544 3.807 0 1 JHAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)[C@](CO)(CCCCCc2ccccc2)C[C@H]3[C@H]1C5 253632866 ICRFIYUMWKRNHE-MJHAFBIHSA-N 463.618 3.814 0 1 JHAF Oc1nc(=Cc2cc3c(cn2)[nH]c2ccccc23)c(O)nc1=Cc1cc2c(cn1)[nH]c1ccccc12 254133884 FDTHMUIJAOWBJO-UHFFFAOYSA-N 470.492 3.604 0 1 JHAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Cl)c(F)cc3[nH]2)c1 586943545 CRHGYZWPMUAVDF-UHFFFAOYSA-N 485.368 3.967 0 1 JHAF O=S(=O)(c1ccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2c1)N1CCOCC1 587123865 VGUXUHPYQNHHKU-UHFFFAOYSA-N 487.525 3.916 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C2)N1 587759553 GHBICDMIXHNKKV-GIQGCJHYSA-N 457.340 3.802 0 1 JHAF COC(=O)C[C@@]1(c2ccc(C(=O)OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587803700 BMXBHKAZWBPLLW-GTJPDFRWSA-N 450.304 3.716 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587805222 DTHXYCDLQSTLMX-XUSGNXJCSA-N 450.304 3.507 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)cc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587808912 RIKMBGKQZFWXDP-QKVFXAPYSA-N 452.320 3.946 0 1 JHAF CCOC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962760131 DCVZRKRBHYGDOR-WMZHIEFXSA-N 458.436 3.845 0 1 JHAF Nc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)cc1F 1772615841 LACLJRZZLQRCFU-OAHLLOKOSA-N 477.418 3.587 0 1 JHAF Clc1ccccc1[C@]1(Cn2ccnc2)OC[C@H](OCc2ccc(N3CCOCC3)cc2)CO1 1857648994 MOERNEWHDHHREB-WZJNIGMMSA-N 469.969 3.858 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=CN[C@@H](N)C=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356836013 KWDXSOJMCGXMFB-CYPYXQILSA-N 460.530 3.639 0 1 JHAF COc1ccc([C@@H]2[C@@H](C(=O)Nc3cccc(C)n3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC 38151018 AMDHZXXQDIWVNQ-LOSJGSFVSA-N 491.544 3.974 0 3 JHAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 203473672 JJXUQWATPMYWGB-HFSMHLIXSA-N 472.925 3.536 0 3 JHAF COc1ccccc1N1CCN(C(=O)c2cc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@@H]4C3=O)ccc2Cl)CC1 8683511 ROVLVEVJMGRTEO-OOADCZFESA-N 493.991 3.847 0 1 JHAF O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccc(OCc3ccccc3)cc1)C2 13491487 ZPSZKIFZEQHZPZ-UHFFFAOYSA-N 480.542 3.649 0 1 JHAF COC(=O)c1ccccc1S(=O)(=O)N1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@@H](C)C3 13817547 AXRKHOSZIYWUIH-KRWDZBQOSA-N 478.570 3.743 0 1 JHAF CCC(=O)Nc1ccc(OC[C@@H](O)CNCCNC(=O)Cc2ccccc2)c(C2CCCCC2)c1 27181748 DZESAYXZXIKJSS-DEOSSOPVSA-N 481.637 3.771 0 1 JHAF CCOC(=O)/C=C1\[C@@H]2CC=CC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27201061 KAPPETJSQKFLTM-WZVFGVIXSA-N 455.518 3.905 0 1 JHAF CC(=O)N1CCC[C@@H](CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 28004287 NACLMRMBLJHXKV-DCFHFQCYSA-N 481.040 3.716 0 1 JHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)c(Br)c2)C[C@@H]2CC[C@H]1N2C 28476224 SOOWMMHWPWUDNC-RBDSIQFVSA-N 464.141 3.793 0 1 JHAF CCN(CC)C(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 33869052 IAEKXQBVMAKSHL-OFHXDSJMSA-N 472.655 3.956 0 1 JHAF biogenic Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCCC3)c(F)c2)n1 45390339 AAMVCIFGAZHOPV-UHFFFAOYSA-N 463.876 3.714 0 1 JHAF O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccc[n+]1[O-] 66114059 ZBGYICCGFBQSAI-RUZDIDTESA-N 450.922 3.620 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1 82197718 FAOVOFBIAGRQAL-WCQIMEJPSA-N 450.579 3.767 0 1 JHAF CN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2ccc(F)cc2)CC1 95558166 PYHZVMAPHSGIOQ-UHFFFAOYSA-N 466.376 3.527 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95701206 CPSWWOQVYUKLHV-KHCICDEESA-N 463.578 3.641 0 1 JHAF Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2c1 96167715 XLEBAKAHIOMIFY-UHFFFAOYSA-N 457.538 3.736 0 1 JHAF COc1cc(Cl)c(F)cc1C[C@H]1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 96170402 VAEANBPCMCOQPH-GFCCVEGCSA-N 474.337 3.880 0 1 JHAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1OC 96284597 CVXCZFZFHKSABI-XZOYJPPVSA-N 498.624 3.599 0 1 JHAF Cc1ccc([C@@H]2[C@H](C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 100308835 OGAMKPHJXLSLMY-WOJBJXKFSA-N 457.368 3.661 0 1 JHAF CCn1ncc2c(N3C[C@@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN)cc4)cc3)nc21 101300263 ODSKIIXTBSXLGG-VXKWHMMOSA-N 498.591 3.984 0 1 JHAF CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1[C@H]2CC[C@H]1CC(c1ccccc1C(=O)O)C2 101467816 RHYGUZJYXTZJDR-WRALFONMSA-N 491.632 3.867 0 1 JHAF COc1ccccc1-n1c(SCC(=O)NC[C@@H]2CCCO2)nc2c3ccccc3nc-2c1O 102368593 GVGJVSKQRQMKMS-HNNXBMFYSA-N 464.547 3.627 0 1 JHAF NCCCCN(Cc1nccc2c3ccccc3n(CC(N)=O)c12)[C@H]1CCCc2cccnc21 149490071 ABDLOXDCMBBRCJ-DEOSSOPVSA-N 456.594 3.688 0 1 JHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OC6CCOCC6)cc5[nH]4)c3N)ccc2[nH]1 150083124 FBKIPMHVNJQANW-UHFFFAOYSA-N 456.506 3.909 0 1 JHAF C/C=C(/C)C(=O)O[C@H]1C[C@]2(C)[C@@H](CC[C@@H](NC(C)=O)[C@]2(C)O)[C@](C)(CCC2=CC(=O)OC2)[C@@H]1C 169348827 UISBTBIPQLHBKU-NQVGOVSPSA-N 475.626 3.846 0 1 JHAF O=C(COc1cccc2c1CCCN2Cc1ccccc1)NC[C@H](O)CN1CCc2ccccc2C1 218906768 LWKDRHYYUJBEFA-SANMLTNESA-N 485.628 3.554 0 1 JHAF COC(=O)C/C=C/[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C(F)(F)F)[C@@H]23 299868384 RGXPPRASKZFACO-NPFCNKFBSA-N 486.556 3.688 0 1 JHAF C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 299885230 VCGMYXIKMZLWEO-XRODADMRSA-N 464.610 3.794 0 1 JHAF COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)CC2)ccn1 473135256 GVEQSOCEVMIXQZ-UHFFFAOYSA-N 472.471 3.909 0 1 JHAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 586978332 OPLRCIWEZIVCIR-NSHDSACASA-N 473.096 3.873 0 1 JHAF COC1=COC(Cn2c(=O)oc3ccc(Cl)cc32)=C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587423072 TTXBDZSHGXSCDU-VOIUYBSRSA-N 467.861 3.845 0 1 JHAF COc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1OCCN1CCN(C)CC1 587512389 CZFFDKREFPZOOO-RUZDIDTESA-N 450.579 3.907 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCCN(C(C)=O)C3)c(=O)c3ccccc23)c(O)c1 587667644 OHWDBKAOCYRJCP-SFHVURJKSA-N 462.550 3.514 0 1 JHAF CC(C)c1nn(C)c(N2CCOCC2)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587760590 YZEMJGBUZUWYCK-RNODOKPDSA-N 451.384 3.905 0 1 JHAF COc1cc([C@@H]2C3=C(COC3=O)N(C3CCC3)c3cc4c(cc32)OCO4)cc(OC)c1OC 653821705 VIJOCQSCQNRGHD-QFIPXVFZSA-N 451.475 3.756 0 1 JHAF COc1cc2c(cc1OC)C1([C@H]3CC(C(=O)O)C[C@H]1CN(C(=O)c1ccccc1)C3)N(C)[C@@H](C)C2 962620332 GEBYOHOFKZVLOE-GZRIMOQVSA-N 478.589 3.659 0 1 JHAF COc1ccc([C@]2(c3conc3C(C)=O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962699391 OBJTZMMFRBKEAX-UGKGYDQZSA-N 478.398 3.935 0 1 JHAF COc1cc2c(cc1OC)[C@@](C)([C@H]1CN(C(=O)OCc3ccccc3)CCO1)NCC21CCOCC1 963184190 FEKWLGVHFOAFIP-VPUSJEBWSA-N 496.604 3.608 0 1 JHAF c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCNCC1)[C@H]1CCCc3cccnc31)C2 1772606715 ATUPUATUNBUOBZ-IZLXSDGUSA-N 461.698 3.845 0 1 JHAF CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl 1857577832 ANDAVALYLUYQOC-HXUWFJFHSA-N 455.986 3.952 0 1 JHAF CCO[C@@H]1Cc2c(cnn2CC)C[C@@H]1N=c1nc2c(-c3cc(F)c(F)c(F)c3C)cccn2[nH]1 1857633789 AYNXXZFORSDCMJ-AZUAARDMSA-N 470.499 3.745 0 1 JHAF C[C@@H]1CC[C@@H]2[C@@H]1[C@H](OC(=O)/C=C/c1ccccc1)[C@]1(c3ccccc3)C[C@@H](NC(=O)CO)[C@@]2(C)O1 1911584352 IVWDVHKXAMDKBO-OXBSAGKHSA-N 475.585 3.839 0 1 JHAF COc1cc(CCC(=O)C[C@@H](O)[C@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O 2356506475 KZIQOKZPJNCBFV-GBXCKJPGSA-N 453.535 3.797 0 1 JHAF O=C(C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1 13634667 FLTCSJZEOBTOKI-RSXGOPAZSA-N 456.627 3.947 0 3 JHAF CC(C)C[C@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccccc2)C1=O 61959717 APDLACMNNUJFDL-OAQYLSRUSA-N 457.582 3.572 0 3 JHAF CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N[C@@H](C)c1ccccc1 95879353 TYRAEPDZMFFUIV-OOLKYESGSA-N 471.601 3.766 0 3 JHAF CCCSc1nc(=O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)n1-c1ccccc1 104092413 BVZVDONBKSYSJF-GOSISDBHSA-N 454.504 3.717 0 3 JHAF COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(S(C)(=O)=O)c1 1911374 NYWZIWQEQFOYGG-UHFFFAOYSA-N 473.981 3.854 0 1 JHAF COc1cccc(CNC(=O)[C@H](C(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2134921 UDAVUBVKKQOLBC-WXVAWEFUSA-N 474.561 3.553 0 1 JHAF biogenic Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCC(C)C)C(=O)[C@H]24)c1 9777360 HKFNGEMUCHQCIJ-MOXPBBNOSA-N 493.648 3.825 0 1 JHAF CN(C)CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2 28564549 PANTVKZNEGNKCZ-NTJYPXCHSA-N 485.003 3.868 0 1 JHAF CC(C)C[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(Oc2ccccc2)c1)C(=O)O 28770376 VQPPLCCRWVWYKW-SFTDATJTSA-N 484.549 3.937 0 1 JHAF CN(C)c1ccccc1CC(=O)N1C[C@@H]2[C@H](C1)C(=O)C[S@](=O)C2(c1ccccc1)c1ccccc1 29390752 QAVVLQRKHCMCSI-OYJDADHOSA-N 486.637 3.645 0 1 JHAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1 82193466 XHQANKGHWTZBRQ-FTJBHMTQSA-N 488.584 3.619 0 1 JHAF CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 82213240 IRHTZNCZJUBWQC-RJGXRXQPSA-N 470.610 3.900 0 1 JHAF Cc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1 84728273 BTZNGISWSFYCTA-KRWDZBQOSA-N 458.440 3.659 0 1 JHAF CN1CCN(C(=O)c2ccc3c(c2)/C(=C(\c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1 84741615 TWCZHQYHTGRVAU-IZHYLOQSSA-N 463.541 3.862 0 1 JHAF CNC(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)(C)F)no4)CC3)c2F)c(F)c1 95563384 FMRPIGDLTFIDAK-UHFFFAOYSA-N 475.475 3.830 0 1 JHAF O=C(NCCNC[C@@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Cl)c1 95605322 IMCUOTHFJIPMIY-OAQYLSRUSA-N 492.016 3.829 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC1CC1)[C@@H](C)CO2 95691185 MQBPYFVBIBWVKN-STSQHVNTSA-N 473.614 3.558 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95712321 NOMHPSHZUHHSEP-UYDCTDNESA-N 472.651 3.967 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)O2 95712682 ZQLUKHBDIKDPTR-YSILZOCMSA-N 482.581 3.507 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccncc1)CC31CCN(C(=O)c2cccnc2)CC1 95865677 YVFBGODAWLFCAT-VWLOTQADSA-N 497.599 3.690 0 1 JHAF O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95868325 KKHGDJJULHRULI-TWJOJJKGSA-N 472.541 3.600 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2 95889059 VCCKIFFUKDPPSP-BGWNEDDSSA-N 497.567 3.507 0 1 JHAF CO[C@@H](CN(C)Cc1ccc2c(c1)OCO2)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO 95899185 DMFJOGMIMQDBLX-GGUMNFRJSA-N 475.561 3.552 0 1 JHAF COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)O2)cc(OC)c1 96273424 FJEDNELUGQBMKB-HHHXNRCGSA-N 460.530 3.954 0 1 JHAF COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccncn5)C4)C[C@@H]3C(=O)O)c2c1 96905691 LRDCIKPTWYDXNP-NVNQWMTLSA-N 476.577 3.816 0 1 JHAF O=C(CCC(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 116880350 QDQDDWWAKHSCSK-HDICACEKSA-N 454.537 3.546 0 1 JHAF O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCCC(O)CCCCn1cc2c2cccnc21 136210377 IAAXWYXBWBBVMF-UHFFFAOYSA-N 469.545 3.668 0 1 JHAF O=c1[nH]c2ccsc2c(=O)n1-c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 201161233 VWOZDBPRWRKKMI-UHFFFAOYSA-N 473.963 3.535 0 1 JHAF Cc1sc2ncnc(Nc3cn[nH]c3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2c1C 205806448 FJXHHPBKCWCXDJ-UHFFFAOYSA-N 476.610 3.775 0 1 JHAF CN1CCC(n2cc(Nc3ncc(Cl)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1 211091652 GZQZGOLXVRSKEE-UHFFFAOYSA-N 480.016 3.639 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1 299886839 XWCBIWHNJMNPOS-RAZAIRASSA-N 450.579 3.507 0 1 JHAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5ccc(-n6cnnn6)cc5[nH]4)(C3)C1)C2 587089087 XZQDOUJLGOKTAC-OMJMRFRJSA-N 497.390 3.940 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1 587166299 QJAKLPBDNPPRML-UHFFFAOYSA-N 455.540 3.919 0 1 JHAF CCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587396913 XBSUMDLGOBBFKD-FNZWTVRRSA-N 466.534 3.893 0 1 JHAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C[S@@](=O)CC(=O)O 587608458 QUIWCLHABAOUKB-DDXZNZAVSA-N 482.510 3.611 0 1 JHAF Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1 653688521 HWGCORHLMQVWHJ-QAQDUYKDSA-N 488.514 3.791 0 1 JHAF COc1ccc2cccc(C(C)(C)CNS(=O)(=O)c3ccc(OC)c(N4CCNCC4)c3)c2c1 653721965 VNJMQJQPTRANAO-UHFFFAOYSA-N 483.634 3.523 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H]([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)COC1(C)C 962638877 NUNPOPDMZQBJGM-BZUAXINKSA-N 460.449 3.597 0 1 JHAF COc1cc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC(=O)Nc1cc(C)on1 963604892 FSJBCGRXPPUCIN-PWECECGKSA-N 467.522 3.650 0 1 JHAF CCCNc1ncnc(N2CC[C@@H](Oc3ccc([C@@H](C)C(=O)NCC(F)F)cc3)C2)c1F 1772570627 XUAHJLUEJAYSBC-RHSMWYFYSA-N 451.493 3.580 0 1 JHAF CCN(CC)c1nc(=Nc2ccc3ncoc3c2)nc(OC(C(F)(F)F)C(F)(F)F)[nH]1 1772627764 HZWYKHSQMCYSCL-UHFFFAOYSA-N 450.343 3.897 0 1 JHAF Cc1cc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc(N)n1 1772642161 WAGRPQQSGISFLQ-UHFFFAOYSA-N 456.341 3.841 0 1 JHAF CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3c[nH]nc13)c1cc(OC)ccc1O2 1857580753 FDPCIOUSMPWEKR-FQEVSTJZSA-N 464.522 3.816 0 1 JHAF O=Cc1ccccc1-n1cc(COc2cccc(OCc3cn(-c4ccccc4C=O)nn3)c2)nn1 1857595641 WRMXGIHUGZDXRY-UHFFFAOYSA-N 480.484 3.631 0 1 JHAF COc1ccc(C[C@H](NC(=O)C=CC[C@@H]2O[C@H](c3ccccc3)[C@H](O)[C@@H]2C)C(=O)O)cc1Cl 2356307051 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CN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)C[C@@H](O)c1ccccn1 28822513 FYKIEHVSZCLNCN-JOCHJYFZSA-N 497.020 3.744 0 1 JHAF COc1ccc(Br)cc1[C@H]1CCO[P@](=O)(COCCn2cnc3c(N)ncnc32)O1 28974753 IWVWLMRPFIFHOT-DHMKHTPVSA-N 498.274 3.525 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(N2C[C@@H]3CC[C@H]2CN3C(=O)OCc2ccccc2)nc1 36338727 AEXQMISWMRDZML-SFTDATJTSA-N 457.534 3.906 0 1 JHAF COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)CC(C)C)C2(C)C)c2ncccc2c1 40422073 HBFCERFDHZLEFB-NQIIRXRSSA-N 469.630 3.604 0 1 JHAF Nc1nc(CCCNC(=O)c2cc(Br)c(Br)n2CCc2ccccc2)c[nH]1 40875328 WBTLCNVRNUGLGM-UHFFFAOYSA-N 495.219 3.924 0 1 JHAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cc(-c4ccn[nH]4)ccc3F)c3ccccc23)no1 70461166 SCYAWGDZFIGTJV-UHFFFAOYSA-N 493.520 3.928 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)N[C@H]3CCCCNC3=O)co2)cc1 82072684 CRXUBXJTAXBRJL-GMAHTHKFSA-N 496.608 3.690 0 1 JHAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCCC1)c1csc(Nc2ccccc2)n1 82080952 SEUBACVUOSKNLG-QFIPXVFZSA-N 477.634 3.830 0 1 JHAF Nc1ccccc1CNC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82085914 SKFSZTMUBFNZGG-FQEVSTJZSA-N 476.558 3.617 0 1 JHAF CC(C)CC[C@@H](O)[C@](C)(O)[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 84668143 UQTLRMAXXDCFFD-HTMKTGTPSA-N 450.660 3.704 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CCNC(=O)c2ccc(F)cc2)O[C@H]1CO 95677430 ONEMPWMAPHHZJV-VDGAXYAQSA-N 484.355 3.983 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C 95679298 CCSGNKOJECXZTG-CUVVAGTFSA-N 494.636 3.826 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccnc1)O2 95725864 OOSJLFQXFIXIOO-OUDXUNEISA-N 490.604 3.504 0 1 JHAF O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccccc1 100308890 YLBYUFDJEBNCQC-WOJBJXKFSA-N 466.335 3.687 0 1 JHAF O=C1N(c2ccccc2)c2nc(CCN3CCCC3)[nH]c(=O)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103201465 YCYXQTJQEMUPNS-ZJSXRUAMSA-N 476.625 3.671 0 1 JHAF CC(C)N1CCC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@@H]4SC=CN34)c3cccnc32)C1 169362187 DHDLGBHAWVJLTH-VLIAUNLRSA-N 466.032 3.628 0 1 JHAF CCOC(=O)/C=C1\[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 194825314 MUUOZDFLPXAXOT-UCNNMWEPSA-N 467.529 3.761 0 1 JHAF COC(=O)Cn1c(=O)cc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 204095633 VXCLKDJVSMOYIR-UHFFFAOYSA-N 475.904 3.555 0 1 JHAF Nc1cc(N2CCC(c3nc(-c4ccc(F)c(F)c4)cn3CCN3CCCC3)CC2)ncn1 219781311 IJCVUIACMPFTBC-UHFFFAOYSA-N 453.541 3.680 0 1 JHAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccccc3)CC(=O)[C@@H](C)[C@H]2c2ccccc2)CC1 299846379 MICCTJUONZXGJJ-SEIBCYHCSA-N 463.578 3.681 0 1 JHAF CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)O 653754332 QPUHMVYDTFIOCF-BZSNNMDCSA-N 499.402 3.821 0 1 JHAF COc1nc(C2=NOC[C@H](COc3ccc(Cl)cc3C(F)(F)F)N2)ccc1-n1cnc(C)c1 1772602783 ZBGPHEVZSUKFIF-AWEZNQCLSA-N 481.862 3.986 0 1 JHAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]1[C@@H](O)C[C@@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@@]21C 2356345143 WSBVSABEAXNERB-YMHOSAPPSA-N 458.617 3.915 0 1 JHAF CC(=O)C[C@@H]1CC(=O)[C@H](O)CCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O 2356658208 JUCPANRNKTTWAB-XXJBEKDTSA-N 457.611 3.570 0 1 JHAF CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCCC1)C2 95604527 JALKMRHMFUQWOH-PIKZIKFNSA-N 498.620 3.725 0 3 JHAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 777028 KSWALGWBYGWMGF-GGAORHGYSA-N 485.625 3.630 0 1 JHAF COc1cccc([C@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)c1OC 2133344 FGURMLUCDYRTCJ-XHCCPWGMSA-N 461.562 3.873 0 1 JHAF biogenic CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 2487857 ZXZREZBEABSUAQ-JTHBVZDNSA-N 457.615 3.532 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN(CC)CC)c1 4041044 RMYCOGVTTJTLOS-ZCYQVOJMSA-N 452.599 3.701 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)cc2F)C1 4208485 HWKQDSARYWLSRR-PBEJRMEISA-N 464.324 3.961 0 1 JHAF COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2C)CC1 13761032 ILDZMVWPLWDXRZ-UHFFFAOYSA-N 458.653 3.925 0 1 JHAF CCOP(=O)(OCC)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N 27876666 RRETUBHMBFSFFJ-UHFFFAOYSA-N 456.418 3.549 0 1 JHAF CC(C)(C)[C@H]1COC(=O)CCCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 33705474 JAIARCOESVVLHM-HIPQDABWSA-N 472.626 3.608 0 1 JHAF COCCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1 40936062 OIQHTDBPAVCYEC-UHFFFAOYSA-N 487.963 3.647 0 1 JHAF CNCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1 49111616 CGZLIOYPWHSAHJ-KSCDAYEDSA-N 483.556 3.847 0 1 JHAF CC(=O)NCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccc(F)cc1 82141292 JHXBWZWDUBNCAD-LPNJYYIDSA-N 453.562 3.631 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2 95888630 JCDCQLSRLVBDQV-UNWVZKJWSA-N 480.565 3.626 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@H]1CO2 95891546 IBEVGECSBYGHQL-UCFCWBNQSA-N 497.567 3.507 0 1 JHAF CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@H](c3ccc(Cl)cc3)c3cccnc3)CC2)cc1 103231718 MAEQYLYKCWECPE-HSZRJFAPSA-N 469.994 3.619 0 1 JHAF C[C@@H]1[C@@H](O)Oc2c(O)cc(O)c3c2[C@@H]1Cc1c-3oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 139359562 HJCJLRPBKUXWKA-SOKFDTALSA-N 450.443 3.748 0 1 JHAF C[C@H](NC(=O)c1ccon1)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709617 MTAPGBVPUCSWIR-KXBFYZLASA-N 458.465 3.862 0 1 JHAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]32)c2cc(O)ccc12 205049919 FHNOIFDKTULVDI-GNSUPJDDSA-N 483.927 3.648 0 1 JHAF COc1ccccc1NC(=O)c1c(N(C)C)cccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 205717600 AZWXANFCZZEOHJ-UHFFFAOYSA-N 455.492 3.755 0 1 JHAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 299878756 JQZGQXICASKBJU-ZFWHIUCFSA-N 472.585 3.579 0 1 JHAF O=C(c1cccc(F)c1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](COc1cccc(C(F)(F)F)n1)C2 473170667 HIPMBQJRSFZXTP-KEYYUXOJSA-N 461.419 3.892 0 1 JHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1 586933476 SNJPERZFHGYSLM-UHFFFAOYSA-N 491.573 4.000 0 1 JHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586953730 QWIXAFJOGKTRHY-UHFFFAOYSA-N 479.547 3.547 0 1 JHAF NS(=O)(=O)c1cccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c12 586999662 FDNOJRDXVYHEEX-UHFFFAOYSA-N 458.341 3.647 0 1 JHAF O=S(=O)(Nc1ccsc1-c1nc2nc(Br)c[nH]c-2n1)c1ccc(F)cc1 587170103 INDLJEIVRNCQCY-UHFFFAOYSA-N 454.306 3.735 0 1 JHAF Cc1nc(NCCCC(=O)O)sc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587857082 ZPDNPXJZRWCIAH-GIGQVBGESA-N 456.381 4.428 0 1 JHAF CC(C)C[C@@]1(c2c[nH]c(C(=O)NCCCN(C)C)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962769593 SGSAGCVGJFMYFY-RDPSFJRHSA-N 478.559 3.632 0 1 JHAF C[C@]1(COc2ccccc2OCC(=O)O)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168098 FUEWRQBKNCINHK-ZUOKHONESA-N 473.831 3.715 0 1 JHAF CC(=O)OC[C@@]1(C)[C@H]2CCC(C)=C(C[C@H](OC(C)=O)C3=CCOC3=O)[C@]2(C)CC[C@H]1OC(C)=O 1857553342 MMLYLOPUVDMCLU-FOYJLTTRSA-N 476.566 3.819 0 1 JHAF CC(=O)Nc1cccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc12 1857606651 HXLXYZPUMQAJTN-UHFFFAOYSA-N 457.625 3.956 0 1 JHAF COc1c(OCCCCN2CCN(C)CC2)cc(O)c2c(=O)cc(-c3ccc(C)cc3)oc12 1857760172 NHBRDPIHDNGLNW-UHFFFAOYSA-N 452.551 3.889 0 1 JHAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccccc2)cc1 2356501507 CLFRRCNVHYTQAR-DXBVXKBHSA-N 462.521 3.971 0 1 JHAF COc1cc(CC[C@@H](O)CC(=O)[C@@H](CC2=CCN=C2)Cc2ccc(O)c(OC)c2)ccc1O 2356815973 CXGSJYGSQOLVMN-NHCUHLMSSA-N 453.535 3.628 0 1 JHAF CCOC(=O)C1=C(c2ccccc2)c2ccccc2N(S(=O)(=O)C(F)(F)F)[C@@H]1C(=O)OCC 34960944 VEOMFUWGJFGNNS-IBGZPJMESA-N 483.464 3.653 0 3 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61898744 FIPHHKQJZQDVAR-NRFANRHFSA-N 481.401 3.911 0 3 JHAF Cn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4ccc(Br)cc4)CC3)ccc21 8609417 ZCOAZEVNLCNSAB-UHFFFAOYSA-N 491.411 3.869 0 1 JHAF aggregator Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1 13732705 WHGIYSAHSDUFNI-VWLOTQADSA-N 455.562 3.888 0 1 JHAF Cn1c(=O)n2c(Br)c(CN3CCN(c4ccccc4Cl)CC3)nc2c2ccccc21 13780719 FAFVJYDIPOFVLB-UHFFFAOYSA-N 486.801 3.924 0 1 JHAF CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccncc5)ncnc4c23)CO1 35952540 FDESCELZSWKTDU-UHFFFAOYSA-N 462.579 3.935 0 1 JHAF CCOC(=O)C1=CC[C@H]2c3c(c4ccc(OC)cc4n3C)C(=O)[C@@H]1N2S(=O)(=O)c1ccc(C)cc1 36387623 OWFRYYZMLVYOCU-NZQKXSOJSA-N 494.569 3.685 0 1 JHAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)CNc4ccccc4)ccc3CC[C@H]2O)cc1 40395811 GONCAGUMFXJUKX-AOYPEHQESA-N 479.602 3.626 0 1 JHAF CC(=O)N1CCN(c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1 45201069 QEBRXYPJCNIGCV-UHFFFAOYSA-N 459.428 3.676 0 1 JHAF Nc1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)OCc2ccccc21 66076414 WCUKRZYGNRPDDL-INIZCTEOSA-N 491.360 3.640 0 1 JHAF COc1cccc(NC(=S)NC(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)c1 71280983 GZEYYWYRDBJYKN-UHFFFAOYSA-N 460.515 3.943 0 1 JHAF O=C(NCCO)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 82210729 JPWXOHJMQCWAFM-NOZRDPDXSA-N 480.605 3.554 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCCC1)O2 95662342 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Cc1ncc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)s1 209445857 RHALODMBTJOWLR-QHCPKHFHSA-N 472.517 3.902 0 1 JHAF CCc1ncc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@H](C(F)(F)F)C4)ccc23)s1 221608292 UQDADRXMEZPYID-SFHVURJKSA-N 450.486 3.783 0 1 JHAF N#Cc1ncc2nc1OCCC=CCOc1ccc(CCO[C@H]3CCCCO3)cc1NC(=O)N2 253656191 UPNMACCGCJQCFT-QFIPXVFZSA-N 465.510 3.795 0 1 JHAF CN1C(=O)CC[C@H]2CN(CC[C@](C)(CN(C)S(=O)(=O)c3ccccc3)c3ccccc3)CC[C@@H]21 261159793 QPHAZZUHBRVUDC-RIACCQAKSA-N 483.678 3.598 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2CCC(Cl)(Cl)CC2)cc1F 261185477 XHQIAOIMWDQUFS-UHFFFAOYSA-N 465.374 3.879 0 1 JHAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=CC[C@@H](O)CC[C@@H](C)CC=C[C@H]3[C@@H]2O[C@]12C 299806946 MDJGLFFJLUGHOF-BHTCUTSRSA-N 479.617 3.733 0 1 JHAF Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331534 DLMMWNVYYYJTQL-HSZRJFAPSA-N 496.498 3.707 0 1 JHAF CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(CC)CC3)nc3c(C)cccn3c1=O)CC2=O 587485190 QGZZPEKKUJGCQZ-JOCHJYFZSA-N 476.577 3.509 0 1 JHAF Cc1ccc([C@]2(C[C@@H](C(=O)O)n3cncn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587757672 HJPBGCRRRFQLSL-FSJXIACGSA-N 473.346 3.982 0 1 JHAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587764859 RRGKWEPASCELAX-GTJPDFRWSA-N 482.350 3.588 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587838615 CNRIUIVIWBEADG-XCLFUZPHSA-N 453.377 3.996 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H]([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)COC1(C)C 962638885 NUNPOPDMZQBJGM-XHSDSOJGSA-N 460.449 3.597 0 1 JHAF NC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@]12NCCc1cc(-c3ccccc3)ccc12 962667816 MGSVECZKDXLGHE-RUZDIDTESA-N 478.474 3.992 0 1 JHAF COc1cccc2c3c(cnc12)CCN[C@]3(c1ccc(Br)cc1)[C@H]1CCNC1=O 963035452 NELFXUFKYQRZSV-FDDCHVKYSA-N 452.352 3.531 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)c2scnc2C[C@@H]1C(=O)O 963132352 AHZBYPHHQJHDGA-BEFAXECRSA-N 484.534 3.640 0 1 JHAF COc1ccc2c(c1OC)[C@@]1(CCN(C(=O)OC(C)(C)C)CC[C@H]1F)NCC21CCOCC1 963193892 VWKWMVRSTMURNR-CLOONOSVSA-N 464.578 3.920 0 1 JHAF NS(=O)(=O)c1ccc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c(F)c1 963832103 KZKPJYVYZMPERC-QHCPKHFHSA-N 451.523 3.769 0 1 JHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@H](N2CCOCC2)C1 1772632674 YZNQEVAANSONJW-SFHVURJKSA-N 472.467 3.988 0 1 JHAF COc1cc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1O 1857552065 XQUXWWVMQPNGGF-KWKAUDIHSA-N 453.491 3.672 0 1 JHAF CCn1cc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C(=O)NCC(F)(F)F 1857766373 MNJBEHKBKOMEFI-IBGZPJMESA-N 470.532 3.947 0 1 JHAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4207053 JKXNNTWSRQYMAJ-ICSRJNTNSA-N 462.930 3.610 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCN(CC)CC 4296792 FHUSZHADFOKXQH-UKILVPOCSA-N 469.582 3.652 0 1 JHAF Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 15672523 URHBCKZKKRNNAW-HBMCJLEFSA-N 450.583 3.637 0 1 JHAF biogenic CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]1C 26935671 INKGRTLXDOLXHV-GOMYTPFNSA-N 495.705 3.625 0 1 JHAF COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 27624515 LDKHQPSIPJMXGV-QGZVFWFLSA-N 452.454 3.581 0 1 JHAF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(C(=O)c2ccccc2)CC1 28636394 JDHYTLQRORSYBS-VWLOTQADSA-N 472.585 3.700 0 1 JHAF Nc1cccc([C@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1 40430226 TWEFZNCEITTXAD-HSZRJFAPSA-N 456.384 3.618 0 1 JHAF COc1ccc2c(c1)ncn2-c1cc(OCc2ccncc2Br)c(C(N)=O)s1 45226561 SRTMNKXZJQGIPA-UHFFFAOYSA-N 459.325 3.931 0 1 JHAF CSc1nc(N)c2c(n1)NC1=C(C(=O)OC1)[C@@H]2c1cc(Br)cc(Br)c1 71295830 BDGKGYFJRHTKDO-JTQLQIEISA-N 484.173 3.674 0 1 JHAF COc1cc2nc(NCCc3cccc(OC)c3OC)nc(NC[C@H]3CCCO3)c2cc1OC 82119690 YFRGHEQPLUKOQY-QGZVFWFLSA-N 468.554 3.910 0 1 JHAF COc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@H](c2ccccc2)C1 95583729 QYDCGRJZKQACGG-NRFANRHFSA-N 475.526 3.805 0 1 JHAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2cccnc2)O3)cc1 95708241 PCRCNXPFNIRPJA-OUDXUNEISA-N 490.604 3.504 0 1 JHAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3ccccc3F)CC[C@@H]21 95865049 OXDZEOAUAYDUQX-FRGLQRNOSA-N 481.524 3.584 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2 95888631 JCDCQLSRLVBDQV-KJXAQDMKSA-N 480.565 3.626 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@@H]21 95893174 IFOOEWPAOUEVPY-CBQOVEMMSA-N 497.617 3.784 0 1 JHAF O=C(NC1CCCCCC1)c1cccn(Cc2ccc(I)cc2)c1=O 103266718 SAXUWUSQYUVTQJ-UHFFFAOYSA-N 450.320 3.954 0 1 JHAF COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)c(OC)n1 114345900 IXESJHHAWYJHDO-CQSZACIVSA-N 472.505 3.566 0 1 JHAF O=C(O)Cc1ccc(-n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)cc32)cc1 117683520 XBDBJEAKPCJTPF-UHFFFAOYSA-N 479.544 3.749 0 1 JHAF O=C(NCc1ccc(Cl)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168429352 UBZDFXGJQNKWBJ-KAOXLYBCSA-N 456.030 3.777 0 1 JHAF NCC[C@H](Nc1cccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 169701267 DBBGMDHXSWKMAK-HBMCJLEFSA-N 456.598 3.975 0 1 JHAF COc1ccc(CCC(=O)O[C@@H]2[C@@H](O)[C@@H]3C[C@@H](C)C[C@@]45[C@@H]2CCCN4CCC[C@H]35)cc1OC 238735883 VMROWFMMJYXYBW-ADHSKNMWSA-N 457.611 3.830 0 1 JHAF CC(C)/C(=C\CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1[C@H](O)[C@H]3O 255258593 PFMUIIRNBULAKV-KFFFZVMDSA-N 476.698 3.974 0 1 JHAF CCCCO[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 299836170 MTPCQKAJFGYWHJ-JNTAVDMJSA-N 456.491 3.931 0 1 JHAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3cccc(F)c3)CC(=O)[C@H](C)[C@H]2c2cccc(F)c2)CC1 299846635 VZXNYQWBEWYENS-WMDMVVLCSA-N 499.558 3.959 0 1 JHAF CC(=O)Nc1ncc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccccc32)s1 473134027 AZNOZYXFMQWQGL-UHFFFAOYSA-N 456.593 3.707 0 1 JHAF O=C1COc2cc3[nH]c(C4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)nc3cc2N1 586955508 ZKKDOZZXBJASAF-UHFFFAOYSA-N 462.531 3.615 0 1 JHAF 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PYLMZPSAAABVFI-UHFFFAOYSA-N 486.775 3.579 0 1 JHAF COc1cc2c3c(c1)O[C@H]([C@H]1CN(Cc4ccccc4)CCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587434814 BBSJIITUSIREDD-BKSPAHHJSA-N 464.562 3.933 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572633 SWXXTRONXGFDIG-PXDATVDWSA-N 450.418 3.911 0 1 JHAF COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587767399 IWKHEYMWRNWPAZ-MCGXXNDWSA-N 457.340 3.500 0 1 JHAF Cc1cccc([C@@]2(C(=O)c3ccc4ncnn4c3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587791749 GJUNPYLHAUXIFS-FATZIPQQSA-N 480.341 3.995 0 1 JHAF CS(=O)(=O)/C=C/CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1 621477616 PNINUZQOWVKNHU-ZTWVHDNBSA-N 464.971 3.517 0 1 JHAF CC(=O)c1ccc2c(c1)[C@@H](c1ccc(-n3cncn3)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638113 RXNUHUCOXSNCPU-FCHUYYIVSA-N 462.506 3.806 0 1 JHAF COc1ccc(CNC(=O)c2cc([C@@]3(C)c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N43)c[nH]2)cc1 962661522 HVMGIJNWCKRKNM-VMPREFPWSA-N 498.583 3.864 0 1 JHAF COc1ccccc1[C@@H]1Oc2c(ccc(OC)c2OC)C(=O)[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962901705 KOSOFUNVHBNNPR-BYGVMDBSSA-N 493.487 3.662 0 1 JHAF CSc1nn2c(=O)c([C@]3(C)NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)cnc2s1 962963645 WWCOBYKCPMCETM-IBGZPJMESA-N 482.553 3.807 0 1 JHAF COc1ccc2c(c1OC)[C@]1(C(=O)c3cccnc3-c3ncccc31)N(C(=O)c1ccccc1N)CC2 963138620 JXLKEKQJBJFJMK-GDLZYMKVSA-N 492.535 3.881 0 1 JHAF CCCCc1nc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(Cl)[nH]1 963669313 UHXZUCGQQGJUSH-SXWKCWPCSA-N 496.995 3.609 0 1 JHAF C[C@@H](Oc1ccccc1F)[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963683337 AMNHWIBQPUSITD-JWHHMDNQSA-N 492.547 3.540 0 1 JHAF Cc1cccc([C@@H](CO)NC(=O)c2ccc(-c3cc(-c4cn(C)nc4C)cnc3N)cc2F)c1 1772598964 UHQPEYLGRTWHMA-XMMPIXPASA-N 459.525 3.951 0 1 JHAF O=C(CCCNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)NCc1ccccc1Cl 1772629727 BUTKGXONHOGNTG-NRFANRHFSA-N 457.958 3.654 0 1 JHAF O=c1c2nncn2c2cnc(Nc3ccc(N4CCN(C5CCCC5)CC4)cc3)nc2n1C1CCCC1 1857533816 OWVHAMUYTXFTQF-UHFFFAOYSA-N 499.623 3.758 0 1 JHAF C[C@@H](C1CC1)n1cc(-c2c[nH]c3ncc(F)cc23)[nH]c(=N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1=O 1857585573 VMSARYNSQOSSTB-LXQVWMFMSA-N 465.529 3.620 0 1 JHAF COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccnc2ccccc12 1857592945 NMFIWQRACOVPFY-UHFFFAOYSA-N 453.564 3.989 0 1 JHAF CC(=O)N1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3ccc(C)cc3)CC4)cc2)CC1 1857637136 SLPZBKNFHVXZRQ-UHFFFAOYSA-N 493.633 3.555 0 1 JHAF CC1=C[C@H]([C@@H]2Oc3cc4c(c5c3[C@H](CC5)[C@@H]2C)CC[C@@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C4)OC1=O 2356606451 QFKYMFWLPPOWOB-WPJHCCGGSA-N 464.558 3.953 0 1 JHAF S=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc2C1)Nc1ccc(-n2cccn2)cc1 2356854499 RPHRBJXFWYOOKX-LSCGWGKXSA-N 486.689 3.927 0 1 JHAF C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O 13583014 XMJRREYCQMBRAK-DPULPPKLSA-N 487.685 3.939 0 1 JHAF Cc1ccccc1-c1ccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 20537119 VRKFQQREZHYTFW-XMMPIXPASA-N 467.639 3.558 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccs4)CC3)[C@@H]1CO2 26740265 JPNJJWFOEQLLSP-FJEUJEQTSA-N 469.607 3.598 0 1 JHAF CO[C@@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CCN(CCc2cccs2)CC1 28016784 CDHJITUHOCSPJU-SFTDATJTSA-N 488.650 3.771 0 1 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccs1 28374110 GGZDPFFBAGLAJA-QQYMCGONSA-N 479.687 3.659 0 1 JHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755618 FSCJXQKDXZLROY-YHYVQYDKSA-N 455.576 3.711 0 1 JHAF N=C(NCCCc1c[nH]cn1)NC(=O)C[C@H](c1ccc(F)c(F)c1)c1nccn1Cc1ccccc1 40894075 HDDMVAQKQDEVQJ-OAQYLSRUSA-N 491.546 3.728 0 1 JHAF COc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc(OC)c1 72126010 WGLWYJYJOYCLKX-UHFFFAOYSA-N 477.569 3.658 0 1 JHAF C[C@H](Oc1cc(-n2cnc3ccc(OC[C@H](O)CO)cc32)sc1C(N)=O)c1ccccc1Cl 72138551 JVAPIYLPNKDKAQ-UONOGXRCSA-N 487.965 3.711 0 1 JHAF COc1cc(CC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72176264 SNUYAPYTXROTFH-UHFFFAOYSA-N 478.940 3.598 0 1 JHAF FCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1 78937981 KSKJMSAKVZSMMV-IEBWSBKVSA-N 450.440 3.570 0 1 JHAF in-vitro CCCCO[C@@H]1C[C@@H](C(=O)NCCc2c(Cl)cccc2Cl)N(C(=O)c2cnccn2)C1 82199482 CVKVBIRDQRRMSX-QRWLVFNGSA-N 465.381 3.542 0 1 JHAF Cc1cnc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3)c3cn(C)nc3c2)cn1 95562312 QGKMGOARLIHMTI-UHFFFAOYSA-N 463.519 3.652 0 1 JHAF CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@@]4(CCCN4)C3)c2c1Cl 95591850 YIGZZFRZQFYSRR-QFIPXVFZSA-N 467.002 3.995 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2 95603117 QGPGDZBDPLAGRD-SFLYRZDNSA-N 497.567 3.507 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95689195 LJEPJNUBINCHMU-UZEJHQAJSA-N 471.573 3.790 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95689586 JAZMVIWKDLKWHZ-FHAGJXEFSA-N 482.625 3.826 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1nccs1)[C@@H](C)CO2 95692820 LLNFNSHBDLACGS-NPPFBWRTSA-N 488.654 3.888 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)Cc1ccccn1 95700573 ZBPWLLNBJKTXNY-RRQZXNHTSA-N 478.568 3.635 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(-c3cccnc3)cc2C1=O 95734558 BUQVOPHSTBMFAQ-YDIMBITNSA-N 489.576 3.528 0 1 JHAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H]1C 95796417 LACBMNRHJVAXIP-GUXCAODWSA-N 473.536 3.794 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95891502 OXAKUXNRYZIRLE-WNYOCNMUSA-N 473.913 3.839 0 1 JHAF NS(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100420018 PRFCHELTNFACBC-HJGJAMNPSA-N 463.955 3.766 0 1 JHAF CN1CCN(CCCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2c(F)cccc2Cl)CC1 104290697 MTMFWMDWHZBCFL-GMAHTHKFSA-N 493.410 3.978 0 1 JHAF CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(F)c(F)c(F)c2)cc1 116898205 SCYXENJCDZJASM-UHFFFAOYSA-N 452.502 3.901 0 1 JHAF O=S1(=O)CC[C@H](Nc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1 169706634 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1772593477 NFYHYUAUEFZRPM-UHFFFAOYSA-N 469.588 3.965 0 1 JHAF CC(C)c1cc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)nc(C(C)C)n1 1857565158 GFUMRCDDUMOHEA-NRFANRHFSA-N 466.508 3.923 0 1 JHAF Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc(OCCO)cc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857580370 WCOSIKIFCKDIKX-VWLOTQADSA-N 497.595 3.943 0 1 JHAF COc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)n2)c(OC)c1 1857754730 WKDOKJKUKSSFSB-UHFFFAOYSA-N 484.563 3.865 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3ccc(OCC=C(C)CC=CC(C)(C)O)cc3O[C@H]1CO2 2356587013 VXBXQMZYISYYKS-LSYYVWMOSA-N 496.556 3.970 0 1 JHAF Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 886313 PHEMJMZBNUKOKK-QFIPXVFZSA-N 494.577 3.725 0 3 JHAF COc1cc2c(=O)n(Cc3ccccc3Cl)c(=O)n(CC(=O)Nc3ccccc3)c2cc1OC 8594057 DJTMUCZWHQCEAK-UHFFFAOYSA-N 479.920 3.521 0 1 JHAF CCCCc1nn([C@H](C(=O)OC)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832687 IXFBVYXKLIHYTD-QHCPKHFHSA-N 489.580 3.653 0 1 JHAF CC[C@@H](C)[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCN)N(Cc2ccccc2)C1=O 26377528 SAVHGCYQWSETAM-AGILITTLSA-N 464.610 3.680 0 1 JHAF COc1ccc(-c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)cn1 40935530 PWHABXXQGDCLMN-UHFFFAOYSA-N 452.478 3.630 0 1 JHAF CCCN(C[C@@H]1C[C@@H](F)CN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1 66079769 CUHKDWCOJDUHAX-RTWAWAEBSA-N 450.562 3.770 0 1 JHAF in-vivo Cc1nc2ccc(CN(C(=O)C3CC3)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)n1C 72107843 RRQXCHMTVWLABU-UHFFFAOYSA-N 481.556 3.510 0 1 JHAF COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccnc2)C2CC2)cc(OCCOC)c1 72175679 MNXUKHSUKAGVLU-SXOMAYOGSA-N 481.637 3.570 0 1 JHAF COc1cc(-c2nc(N3CCC(O)CC3)ncc2-c2nc(C)c(C)s2)cc(OC)c1OC 82167185 YKTSMXZWMKGJGK-UHFFFAOYSA-N 456.568 3.871 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 82197499 ROCYOKNWOYJBBQ-UKRIKFCGSA-N 494.632 3.948 0 1 JHAF COc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OCO)c1O 85595725 QBLXRJJAMYEPQM-SFTDATJTSA-N 490.593 3.824 0 1 JHAF biogenic,in-vitro CC(=O)N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(F)c1 88260941 AEXVTJJXSKIMJK-IZZNHLLZSA-N 472.626 3.865 0 1 JHAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccncc2)O3)c1 95703675 UYZOQEBTKYOMKM-OUDXUNEISA-N 490.604 3.504 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2 95891544 IBEVGECSBYGHQL-NGYIFUPDSA-N 497.567 3.507 0 1 JHAF CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95900318 LHJCGFYIVQCPBG-HOQQESESSA-N 493.482 3.822 0 1 JHAF Cc1nc(-c2ccccn2)nc(NC[C@H](NCCCCN2CCNCC2)c2ccccc2)c1Cl 96271239 IMNQWEKEDLTCMJ-QHCPKHFHSA-N 480.060 3.929 0 1 JHAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2cccc(F)c2F)n1 113973809 OYRLZGKRUDDGED-SFHVURJKSA-N 481.546 3.841 0 1 JHAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CCCC2CCCCC2)C(=O)CO)c1 117297162 QZAQLHYAJKDCJZ-QEIWAGNOSA-N 455.643 3.677 0 1 JHAF C[C@H]1[C@@H](C)NC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21 117689819 IQXDKRZFXZPPQO-SJORKVTESA-N 458.566 3.888 0 1 JHAF C[C@@H](NC(=S)N[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1 141180347 FLZIMWQQPVNOQB-DYESRHJHSA-N 491.679 3.784 0 1 JHAF NC(=O)c1nn(-c2cccc(O)c2)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2 165848881 IGYOAQMDEQSFGG-UHFFFAOYSA-N 459.893 3.743 0 1 JHAF CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291370 FQGPUYVMNXDMGB-RADWXHQJSA-N 464.392 3.756 0 1 JHAF COc1cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc(OC)c1 169352342 XXXNUDKYUQDTMY-UHFFFAOYSA-N 462.485 3.551 0 1 JHAF Cn1ncc(NC(=O)c2nc(-c3cc(Cl)ccc3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216889056 CWQZCCHQKPIACV-NFAWXSAZSA-N 482.944 3.688 0 1 JHAF COc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)n1 217751469 OUBYJTNNHJRVPJ-FQEVSTJZSA-N 497.042 3.761 0 1 JHAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCN(C)C)CC1 219783219 VTUZZITVYRIKEE-UHFFFAOYSA-N 451.594 3.878 0 1 JHAF C/C=C/c1cc(OC)c(O[C@H](COC(C)=O)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 238775637 OFNSXAPLPGBYCH-NVDUHGOPSA-N 476.522 3.807 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1 299886369 XBWNXHFKTDPRAC-QRICJDHISA-N 458.942 3.869 0 1 JHAF Cc1cc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586878735 DHBHSDWTLRMVOA-UHFFFAOYSA-N 484.556 3.654 0 1 JHAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587000682 SKWYAIQNECODJQ-UHFFFAOYSA-N 452.211 3.615 0 1 JHAF COc1cncc2nc(-c3ccc(I)c(I)c3)[nH]c12 587179450 VVCVQBOVZDEJGF-UHFFFAOYSA-N 477.043 3.843 0 1 JHAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 587186386 KRKPJBNZXIOSDA-UHFFFAOYSA-N 452.639 3.922 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C(N)=O)cc2[nH]1 587222498 YPYUFBUHTJAQKT-SFHVURJKSA-N 452.511 3.751 0 1 JHAF Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587534467 ZKWKHRIMDWYFAS-AREMUKBSSA-N 475.522 3.848 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1ccc(Br)cc1O 587538699 FUWAPIXPPCWDFX-UWJYYQICSA-N 457.232 3.802 0 1 JHAF COC(=O)c1cc(Br)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1C 587540332 NIZRSJYWDMWKJZ-UZLBHIALSA-N 458.264 3.983 0 1 JHAF CN1CCN(CCOc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587585144 CNSOJQLHCOUIPL-RPLLCQBOSA-N 460.530 3.721 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCC(=O)NC[C@@H]2CCCO2)N1 587742725 MDMIDVWUZXHOBS-KKAKJJSRSA-N 477.374 3.886 0 1 JHAF COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587760445 JWYBZCATBQGEBU-YZIJFISFSA-N 457.340 3.500 0 1 JHAF O=C(O)CCC(=O)CC[C@@]1(c2cccs2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962694830 BMFQCTPFTWRFRG-OXJNMPFZSA-N 473.444 3.963 0 1 JHAF Cc1cccc2c1[C@H](c1cc3c(nc1O)CCOC3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853895 JCBBLJVCSKEKQF-VGSWGCGISA-N 454.523 3.894 0 1 JHAF CCOC(=O)c1cc2cc(OCCCCN3CCN(c4ccccc4OC)CC3)ccn2n1 1772570781 HSTZLQFEUGWBDW-UHFFFAOYSA-N 452.555 3.501 0 1 JHAF CCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ncccc1-c1ncccn1 1772631793 PKYIXHHHPKEYMH-HOTGVXAUSA-N 457.460 3.673 0 1 JHAF O=C(C1CCCC1)N1CCC[C@H](c2nc3ccc(N4CCC[C@@H](C(=O)N5CCCC5)C4)nc3[nH]2)C1 1772637731 TULUXVXBZATJJT-LEWJYISDSA-N 478.641 3.693 0 1 JHAF COc1ccc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)ccnc2c1 1772656245 MNEHWKJRRXJZJT-UHFFFAOYSA-N 458.522 3.795 0 1 JHAF N=C1NC(=N)N(c2ccc(OCc3cn(CCc4ccccc4)nn3)cc2)C2(CCCCC2)N1 1857536770 FMGZRQSZFKFUPD-UHFFFAOYSA-N 458.570 3.629 0 1 JHAF COc1cc([C@@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc(OC)c1OC 1857638980 ROLCNCNSRJOZKY-QGZVFWFLSA-N 466.328 3.790 0 1 JHAF Cc1cc(/C(O)=C2/C(=O)Nc3ccc(Br)cc32)c(C(=O)N2CCCCC2)c(O)n1 1857650403 QTADIEHVWQHXDD-VLGSPTGOSA-N 458.312 3.863 0 1 JHAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCCO)n([C@H](C)c1ccccn1)c(=O)n3C 1911576461 UHCSXLDQYABTLW-MRXNPFEDSA-N 473.533 3.926 0 1 JHAF CCC(CC)c1cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CCC(=O)O)nc(-c2ccncc2)n1 2356320484 KRICBZOOQUQFDR-PCCBWWKXSA-N 465.598 3.601 0 1 JHAF CO[C@@]12C[C@H](C)CN[C@@H]1[C@H](C)[C@@H]1[C@@H](C[C@H]3[C@H]4[C@H](CC[C@]13C)[C@@]1(C)CC[C@H](N)C[C@@H]1C[C@H]4O)O2 2356425893 MINWXMCVTBYDGJ-NABSBRRRSA-N 460.703 3.929 0 1 JHAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCC(Cc3ccccc3)CC2)cc1 2356568719 FCRIWTNKOFRRKW-TWJOJJKGSA-N 497.705 3.639 0 1 JHAF CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 2356786347 ANSISQLRUBTCKK-KUHUBIRLSA-N 459.926 3.831 0 1 JHAF CCCCc1nn(CCCCC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1555168 LJMUWWAXOBQDQV-UHFFFAOYSA-N 475.553 3.538 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153993 RQWKTYWENAXINB-POCHDABASA-N 473.932 3.707 0 1 JHAF COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)c3ccon3)c(C)n(CCN3CCOCC3)c12 13817296 QPAOLJBNJZWLNB-DEOSSOPVSA-N 488.588 3.992 0 1 JHAF N#Cc1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C(=O)[C@@H]32)cc1 25425618 OYICSKDLXLIQFI-DHIUTWEWSA-N 452.470 3.690 0 1 JHAF biogenic COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(Br)c(C)[nH]3)cc2)cc1OC 26019989 GCZOJYSLSKVFNN-GOSISDBHSA-N 490.398 3.737 0 1 JHAF CCOP(=O)(CN[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)OCC 27558593 SUFFPAPPSXNKNZ-OAQYLSRUSA-N 462.483 3.669 0 1 JHAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)nc(N)n2)cc1 28760008 VIHNEVLGKGVHMA-UHFFFAOYSA-N 462.550 3.695 0 1 JHAF CCCCN1C(=O)[C@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 28817816 WUTCDIFLPLKLBC-IZZNHLLZSA-N 493.648 3.958 0 1 JHAF CCCN(C(=O)CCC(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O 28869569 LLALANZQQYNTPI-JOCHJYFZSA-N 476.577 3.822 0 1 JHAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccccn3)CC2)[C@@H]1c1c[nH]c2ccccc12 33686528 HNDHEYVHZZVBAX-FTJBHMTQSA-N 465.557 3.822 0 1 JHAF O=C(Nc1ccncc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12 34800796 KEOFEPBQPNRHDK-UHFFFAOYSA-N 495.503 3.990 0 1 JHAF CO[C@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1 34985344 WTMBDSYSYGKVRA-BVGQSLNGSA-N 489.956 3.854 0 1 JHAF Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2 68247799 BGAJNPLDJJBRHK-UHFFFAOYSA-N 461.975 3.973 0 1 JHAF in-vitro CCNCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2 71318296 APFZLEILTRYZRY-UHFFFAOYSA-N 465.385 3.599 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@H](CO)CCCCNC(=O)OCc2ccccc2)co1 82072403 ZHPANVPVAWHQGX-FQEVSTJZSA-N 451.523 3.837 0 1 JHAF CCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(CC)n1 82072522 QQZXXVLKSDCXBY-IBGZPJMESA-N 474.627 3.817 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1 82197717 FAOVOFBIAGRQAL-QHHVYCTQSA-N 450.579 3.767 0 1 JHAF CCN1CCC[C@H]1Cn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2 84596807 HBSZJRALJOTEST-FQEVSTJZSA-N 457.615 3.509 0 1 JHAF COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccc(C)cc2)cc1 84689116 AZMMBQCCOVAAAZ-RJGXRXQPSA-N 458.470 3.753 0 1 JHAF COc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1Br 95587812 MKMZIUBBZPCKAG-UHFFFAOYSA-N 488.363 3.603 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C 95687046 WMJBBURSGVKVBV-ATLLOTDBSA-N 471.573 3.790 0 1 JHAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 95689425 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Cc1nc(/C=C(\CO)[C@@H]2CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 299806779 RPXWIALRKLAACL-XWAOJLCLSA-N 493.666 3.849 0 1 JHAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCOCC2)cc1 473165292 WNZBWYKGYNFQPE-UHFFFAOYSA-N 487.585 3.645 0 1 JHAF COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(c5ccccc5)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O 587437655 IORVSBAWXSRBLG-KDYSTLNUSA-N 494.551 3.518 0 1 JHAF COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587456797 YDAAWHCBXXUBTM-PNKDDGGRSA-N 474.465 3.921 0 1 JHAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582499 LOPFETGACRDYJM-RRWZXMNXSA-N 483.517 3.913 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805221 DTHXYCDLQSTLMX-QKVFXAPYSA-N 450.304 3.507 0 1 JHAF C[C@@H]1CC[C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)[C@](C)(O)C[C@H](c2ccccc2)C[C@@H](O)C1 618018247 WRRFTMAYYZEMKL-CHBXRXSHSA-N 491.632 3.775 0 1 JHAF COc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(Cl)c1 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479.577 3.988 0 1 JHAF CC(C)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 8598540 ZAPIYMJTJFCTJY-JOCHJYFZSA-N 493.585 3.783 0 1 JHAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15959848 SUHGKOAJSWFQHX-PXDATVDWSA-N 451.482 3.683 0 1 JHAF biogenic O=C1NC(=O)[C@@H](Cc2ccc(N3CCC(NC[C@H](O)c4cccc(Cl)c4)CC3)cc2)S1 27856009 WDFPMDURAIDMJI-LEWJYISDSA-N 459.999 3.526 0 1 JHAF CCN1C(=O)c2nc(Br)n(Cc3ccc(OC)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12 28525498 FPMKIAZLAVIZSS-GOSISDBHSA-N 494.393 3.966 0 1 JHAF Cc1ccc(C)c(COc2cc(NC(=O)Cc3ccccn3)ccc2N(C)S(C)(=O)=O)c1 45288247 GIBJQQCXRXNHAB-UHFFFAOYSA-N 453.564 3.854 0 1 JHAF CC(C)CCn1cc(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c2ccccc21 73351247 YMQYWTWLXNTGNH-UHFFFAOYSA-N 460.581 3.620 0 1 JHAF O=C(NCCCN1CCCC1)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081371 UDZFZLNNRBODRQ-GOSISDBHSA-N 461.031 3.918 0 1 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C 82190903 JNNAMBGLBKVBKI-LCSMTBIFSA-N 494.632 3.808 0 1 JHAF C[C@H](CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1 95594313 AXJYGGLVVOCLNI-GOSISDBHSA-N 497.521 3.991 0 1 JHAF C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(CCC)[C@@H]21 95666504 XKJNYNBCZHRBFE-LPIGJOEOSA-N 489.660 3.736 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2F)C[C@@H]1C 95687425 DNYQKYAZACSFQD-YYULODDRSA-N 471.573 3.790 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95691668 ZWOJFBYNCHARNU-IUKKYPGJSA-N 460.619 3.577 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccc2F)C[C@@H]1C 95692605 BEBQDKOSRNKXPA-DPOKWSEZSA-N 471.573 3.790 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccc1 95702379 YODDVNXLBGFBIC-UZINWLIJSA-N 487.600 3.670 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95795637 KAFASZWAMYRSHN-VDKIKQQVSA-N 463.484 3.835 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2 95888925 SBSTUTGJGVEBLG-PWFRSZSWSA-N 479.577 3.683 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccccc3Cl)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95891501 OXAKUXNRYZIRLE-BOUXLOLZSA-N 473.913 3.839 0 1 JHAF C[C@@H]1C[C@@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](N)[C@H]1O 96177741 JGGZOVZACFHCCP-SIBMTPJYSA-N 452.505 3.631 0 1 JHAF CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(CCc3ccc(F)cc3)nn2)CC1 96285702 FAVMIXQJYRCFLB-UHFFFAOYSA-N 465.620 3.731 0 1 JHAF O=C1N(c2ccccc2)c2ncn(CN3CCCC3)c(=O)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103201372 FNZIWDTUJXVCSG-JTHBVZDNSA-N 462.598 3.560 0 1 JHAF COCCN(C)CCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1 114346502 ZQCJERNZTUANGM-UHFFFAOYSA-N 491.514 3.707 0 1 JHAF O=C(Cc1ccccc1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 138267147 NDALPTFCBSTALJ-UHFFFAOYSA-N 496.032 3.983 0 1 JHAF CC1(C)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(F)c(F)c2O1 169704444 CVBSDMLQTDCGCW-MRXNPFEDSA-N 457.474 3.577 0 1 JHAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 253896410 MJYGWZVRAODBCA-JGQJCFNXSA-N 485.550 3.827 0 1 JHAF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 255218384 HSLMICUZTNTHMQ-VFHLUTCCSA-N 466.703 3.742 0 1 JHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)c2)o1 586922910 DLTPVIVBMGKRDN-UHFFFAOYSA-N 474.546 3.981 0 1 JHAF CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587758892 DRQBLCHTYCGXAL-JCQPUDPBSA-N 489.341 3.567 0 1 JHAF COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587767859 JWYBZCATBQGEBU-GZNWPSJOSA-N 457.340 3.500 0 1 JHAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587768612 LGTHQGXKCSFLBU-ODIUBACGSA-N 469.395 3.918 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](CO)NC(=O)OCc1ccccc1 587862984 OAWXJFVRCHRHIH-SFHVURJKSA-N 463.412 3.505 0 1 JHAF Cc1ccc([C@@H](C)OC[C@H](O)CN2CCC[C@@H]2Cc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653826088 MKYDOQNDQXTPHE-KRHBJQIWSA-N 451.563 3.700 0 1 JHAF CC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962922963 LBBMKXAIGDNCMD-GGXMVOPNSA-N 467.569 3.530 0 1 JHAF CCOC(=O)[C@]1(c2ccc(Br)cc2F)N[C@H](C)Cc2c(OC)ccc(OC)c21 963636126 PNAYZTWRJBOJGK-XUSGNXJCSA-N 452.320 3.946 0 1 JHAF CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(/C=C/C(=O)O)c3)CC2)cc1 1772574655 ILACVFHZSYCECM-XCVCLJGOSA-N 464.971 3.736 0 1 JHAF CCO[C@H]1Cc2c(cnn2CC)C[C@@H]1N=c1nc2c(-c3cc(F)c(F)c(F)c3C)cccn2[nH]1 1857633790 AYNXXZFORSDCMJ-ICSRJNTNSA-N 470.499 3.745 0 1 JHAF CCOC(=O)C1=C(CN2CCSCC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl 1857646999 HKTJWPRYRKBNKO-GOSISDBHSA-N 481.018 3.893 0 1 JHAF CCC=CC[C@H](O)C=CC=CC=CC=C[C@H](SC[C@H](N)C(=O)O)[C@@H](O)CC=CCCC(=O)O 2356340768 XNFVDGDQGGSJGD-MLCQCVOFSA-N 479.639 3.614 0 1 JHAF C[C@H](C=C1C(=O)N(C)[C@H](C[C@H](CO)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356550436 GDHLAVHINSNNNB-NQMVMOMDSA-N 475.027 3.544 0 1 JHAF CC(=O)OCC(=CC=C[C@](C)(O)COC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12 2356669222 RJFKRXIQRLMSMW-DSNHURRPSA-N 462.583 3.596 0 1 JHAF COc1ccc([C@@H](CC(=O)O)[C@H]2N(O)C(C)=C(C)N2Cc2ccc3c(c2)OCO3)cc1OC 2356872520 YZSWTYRYHHDTJU-HOYKHHGWSA-N 456.495 3.775 0 1 JHAF CC(=O)N1CCc2c1cccc2S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc1ccc(C)cc1C 206492433 QVGKWXSNTCTGDW-OAQYLSRUSA-N 457.596 3.544 0 3 JHAF CCCCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833710 DWAGOXRYPXDHHS-ZEQRLZLVSA-N 496.604 3.967 0 1 JHAF CCCCOCCCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957583 SOLJRLWFADHTGR-AMGIVPHBSA-N 482.625 3.941 0 1 JHAF biogenic Nc1nc(NC[C@H]2CCCN2Cc2c(Cl)cncc2Cl)cc2nc(-c3ccco3)nn12 28390151 JEVHFYHHVFTTDF-GFCCVEGCSA-N 459.341 3.745 0 1 JHAF Nc1cc2c(=O)c(C(=O)O)cn(-c3nc4ccccc4s3)c2cc1N1CCN(c2ccccn2)CC1 28398028 NTTXSMXSDLRUCQ-UHFFFAOYSA-N 498.568 3.602 0 1 JHAF COc1cc([C@@H]2c3cc4c(cc3[C@@]3(OC(C)(C)O[C@H]3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 34885330 IISLQQOVZRMOQQ-BORRNYIGSA-N 498.528 3.743 0 1 JHAF C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2cccc(-c3ccccc3)c2)cc1 40403771 HNUMNOXATVCULK-DEOSSOPVSA-N 470.462 3.740 0 1 JHAF CCC[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 43100691 YGDVMSPWZQHNMB-NELJVSICSA-N 486.576 3.980 0 1 JHAF O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCCNCC1)c1csc(Nc2ccccc2)n1 82084649 SHHXUQWFFGBNBM-JOCHJYFZSA-N 495.674 3.740 0 1 JHAF COc1cc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(NC[C@H](C)O)c2cc1OC 82129783 HCWSCIZXJFHKEB-HNNXBMFYSA-N 491.514 3.785 0 1 JHAF CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C 82166921 HEEJEVWTDGOSTF-ZGJALSLASA-N 498.668 3.512 0 1 JHAF CSCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1SC 82218779 DLPNMMDQUNWCNK-IRLDBZIGSA-N 487.691 3.905 0 1 JHAF Cc1ccc(NC(=S)N2CCN(C[C@@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)cc1 84690210 BQPNIKUFINMHHB-XMMPIXPASA-N 489.641 3.980 0 1 JHAF O=C(NCCCN1CCCC1=O)c1cnc(NCc2cccc(Cl)c2)nc1NC1CCCC1 95595914 WGZZZCGKYBIFGD-UHFFFAOYSA-N 471.005 3.839 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95730203 OMYMLLFRSOYQNA-XRBNJWDLSA-N 476.614 3.759 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2 95889341 RVBUFKBZPAYNJR-WNOPAQSVSA-N 497.567 3.651 0 1 JHAF O=C(NCC[C@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccc(Cl)cc1 95907025 HAXCBELUUVWPRR-KPFFTGBYSA-N 482.915 3.860 0 1 JHAF O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(Cc2cccc(Cl)c2)CC1 146654685 ZTUPOUBXNCOFIA-UHFFFAOYSA-N 494.998 3.990 0 1 JHAF C[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccn2)C1 150106990 PQOVWDIJLRLJSN-DCUJPTIUSA-N 492.586 3.853 0 1 JHAF CC(C)(CNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O)C(=O)O 169710997 PAKKXEWTLUMJFA-UHFFFAOYSA-N 471.513 3.658 0 1 JHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(C[C@H]2CCCO2)C1=O 201207378 CCGFQTFGMQPCOG-UZLQEEKBSA-N 451.611 3.692 0 1 JHAF CC[C@@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN)C1=O)C(C)C 206896648 YNDUUKABKHQMSJ-NTUVXCKYSA-N 473.061 3.813 0 1 JHAF O=C(O)c1cc(F)cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586949998 LMEFJNITBRDIIZ-UHFFFAOYSA-N 469.450 3.639 0 1 JHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1 587231754 PUPDDCBGPOLHLZ-UHFFFAOYSA-N 485.413 3.560 0 1 JHAF N[C@@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCC1(C3)OCCO1)Cc1ccccc1 653668904 ZBMORZZNUJLECW-LJQANCHMSA-N 473.602 3.967 0 1 JHAF Nc1ncc(-c2cc(N3C[C@@H]4[C@@H](C3)C4(Cl)Cl)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653686467 VEQVAYSBVUWDKC-GHMZBOCLSA-N 493.292 3.808 0 1 JHAF COc1cc(OC)c([C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C(C)=O 962706136 WMTKHTATTCMNTG-LAUBAEHRSA-N 455.404 3.927 0 1 JHAF O=C(O)[C@]1(c2cnn(-c3ccccc3)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953606 JIVXJEHBPHEBGN-HSZRJFAPSA-N 457.452 3.871 0 1 JHAF COC(=O)Cn1c(C)c([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c2ccccc21 963134083 CRWBFVONERRIAK-PXNSSMCTSA-N 485.562 3.915 0 1 JHAF COc1cc2c(cc1OC)[C@@](CC(C)=O)(C(F)(F)Cl)N(C(=O)c1ccccc1N)CC2 963148252 YWDDWRUFACMZIX-NRFANRHFSA-N 452.885 3.991 0 1 JHAF CN1C[C@H]2CN(c3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3-c3cncnc3)C[C@@H]2C1 1772645738 GSWGAYHUSMBGKB-ROUUACIJSA-N 484.482 3.687 0 1 JHAF C=CC(=O)NCCCN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1 1857614142 UPHRBAHFADHFKZ-UHFFFAOYSA-N 496.489 3.882 0 1 JHAF O=S(=O)(NC1CCN(C[C@@H](O)COc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1 1857754700 MHDMDAXTGFHNKZ-HSZRJFAPSA-N 484.593 3.675 0 1 JHAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356380272 YNORZEATSQFHGO-DWQJTFDBSA-N 457.496 3.853 0 1 JHAF COc1ccc(-c2cnc3c(NC=O)cc(-c4cccc(NS(C)(=O)=O)c4)cn23)cc1OC 61898577 NOIFZEPSJXSHSN-UHFFFAOYSA-N 466.519 3.625 0 3 JHAF COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)cc1 61927361 RCJWMIMYMSXPRB-HHHXNRCGSA-N 492.597 3.590 0 3 JHAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)NC3CCCCC3)ccc1O2 787785 SOCMKGYZPFKQOQ-UPVQGACJSA-N 469.626 3.722 0 1 JHAF CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](Oc2ccccc2)[C@H]1c1ccccc1 1660581 FKCLBTSAUSGPMX-DNQXCXABSA-N 459.502 3.720 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC 4050915 CERXMZPLFJWXOX-OPHFCASCSA-N 490.556 3.524 0 1 JHAF NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1 13779780 XSTKTMFJIRQIMS-SANMLTNESA-N 485.632 3.704 0 1 JHAF COCC(=O)Nc1cccc(-c2nc3c(N4C[C@@H]5[C@H](CCN5Cc5ccccc5)C4)ncnc3o2)c1 28097124 UUDXMIIAUDPHHM-IFMALSPDSA-N 484.560 3.580 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)N3CCCNCC3)co2)cc1 82071552 KLNRFTYFWWVONB-HSZRJFAPSA-N 478.618 3.504 0 1 JHAF CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCCC1=CCCCC1 82088054 FHOQOHVMTWPPQC-FQEVSTJZSA-N 486.663 3.742 0 1 JHAF NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2ccc(N3CCOCC3)cc2)cc1 88261531 MHROCFGPXVNJFS-BJKOFHAPSA-N 487.608 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962925755 QIUZISOAKFTVRG-QFBILLFUSA-N 470.266 3.946 0 1 JHAF COC[C@H](C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 1772596915 SXVUTGYPIAONFW-INIZCTEOSA-N 478.515 3.716 0 1 JHAF Oc1nc([C@H](c2ccccc2)N2CC(Oc3ccccc3)C2)nc2c1cnn2C1CCOCC1 1772644076 NKGAHWABZMSASJ-QHCPKHFHSA-N 457.534 3.736 0 1 JHAF Cc1ccc(S(=O)(=O)Nc2ccc([C@]3(O)CSC(=S)N3Cc3cccnc3)cc2)cc1 1857750452 IPJLMKVRDUFHOQ-JOCHJYFZSA-N 471.629 3.870 0 1 JHAF O=C1[C@H]2C[C@@H](CN2Cc2ncc[nH]2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356301787 FIGPICPQGDPKGY-PKOBYXMFSA-N 458.440 3.877 0 1 JHAF CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 2356684009 IADYMQZFKRTNKH-BYBLFEGQSA-N 450.660 3.560 0 1 JHAF Cn1c(COc2ccccc2)nnc1SCCSc1nnc(COc2ccccc2)n1C 4411457 XUWKESGRGISRRZ-UHFFFAOYSA-N 468.608 3.986 0 3 JHAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 760217 QODPCEQBIAFYEB-FGZHOGPDSA-N 478.593 3.529 0 1 JHAF CCOc1ccc(N2C(=O)[C@H]3[C@H](c4cccs4)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 9598176 YYVHBGOPRVFBMQ-FYBXHKAZSA-N 476.554 3.663 0 1 JHAF Cc1ccc(N2CC(=O)[C@H](C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1 13440315 VABJUYAPHWVGJU-XMMPIXPASA-N 466.534 3.970 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2 22930672 XHLHZPFSBCZVEA-WNCULLNHSA-N 473.573 3.786 0 1 JHAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)COc4ccccc4)C[C@H]2C(=O)N3)cc1 25208518 ZUUIQNNDWRSGTL-DEOSSOPVSA-N 487.581 3.760 0 1 JHAF biogenic CCc1ncnc(N[C@@H](C)c2ccc(NC(=O)N(C)CCOCCN(C)C(C)=O)cc2)c1Cl 28887848 RBFDAHMGCRKENN-INIZCTEOSA-N 477.009 3.824 0 1 JHAF C[C@@H](NCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 29557914 CVEMWPNQHFKFCM-DFHRPNOPSA-N 482.628 3.775 0 1 JHAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCCc4c(N)cccc43)C(F)(F)F)cc12 35850222 PLZSQYPZYXBNFP-WHEQGISXSA-N 461.440 3.821 0 1 JHAF CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1ccc(N(C)C)cc1)C(c1ccccc1)=NN2c1ccccc1 72116696 MMYWNHLQNVLXKK-HSZRJFAPSA-N 481.556 3.550 0 1 JHAF COC(=O)[C@H](Cc1ccccc1)N1C/C=C/COc2c(Cl)cc(Cl)cc2S1(=O)=O 73129233 DLFJWWHFMHMITQ-RTRPANQVSA-N 456.347 3.717 0 1 JHAF COc1ccc(CCNc2nc(NCCCCO)nc3cc(OC)c(OC)cc23)cc1OC 82128143 DNCOOWUTUUUUOJ-UHFFFAOYSA-N 456.543 3.503 0 1 JHAF NC(=O)CCN1CCC2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21 95598243 OCWISSSXZPEPKY-UHFFFAOYSA-N 475.511 3.774 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C 95679846 IUUJDXFVEZPDPG-RHGYRFJNSA-N 473.614 3.558 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC(F)(F)F)[C@@H](C)CO2 95687356 VMAZOCGVITXYGE-GUXCAODWSA-N 473.536 3.794 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95688431 MYURTGQUXIJGDV-GGUMNFRJSA-N 482.581 3.683 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95730725 OGNBHIXSMVQURJ-YOSAUDMPSA-N 460.640 3.772 0 1 JHAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)Nc1ccc(F)cc1F 100406175 UPSUPPAKQAXJGI-WOIUINJBSA-N 457.477 3.877 0 1 JHAF COc1ccc2ncc(F)c(CCN3[C@H]4CC[C@H]3CC(NCc3ccc5c(c3)OCCO5)C4)c2n1 101728262 MOONCXLAHJUCDF-PMACEKPBSA-N 478.568 3.876 0 1 JHAF CCOc1ccc(-n2c(SCC(=O)NCc3ccc(C)cc3)nc3nnc(C)c-3c2N)cc1 103623454 SQCSJCAGIAQIFI-UHFFFAOYSA-N 462.579 3.773 0 1 JHAF CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1 167951192 KADIOIVPIJUXAZ-UHFFFAOYSA-N 473.558 3.968 0 1 JHAF CCOC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291368 FQGPUYVMNXDMGB-AQOAWAETSA-N 464.392 3.756 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 169303198 WFTIMJFBFXGYJJ-PTROGCMSSA-N 473.539 3.661 0 1 JHAF Cc1ccc(NS(=O)(=O)CC(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1 169333305 FBCIIFJOQXBPLN-UHFFFAOYSA-N 464.906 3.937 0 1 JHAF COC(=O)[C@H](C)Cn1c(=O)nc(Nc2ccc3oc(C)cc3c2)n(Cc2ccc(Cl)cc2)c1=O 200510787 VHZHTKLDTLJNRT-CQSZACIVSA-N 482.924 3.714 0 1 JHAF Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C)CC4)c(F)cc2OCC3)n(C(C)C)n1 204428943 ZUTBSLJYYBYCHA-MRXNPFEDSA-N 453.566 3.538 0 1 JHAF C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@](C)(OC(=O)/C(C)=C\C)[C@H]21 205669159 CIGVAAVYJJZUMZ-LMDAJSLJSA-N 488.577 3.838 0 1 JHAF C[C@H](C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCN(C)CC3)c2)ncc1Cl 211023428 FUTJVLYPEWQFEG-INIZCTEOSA-N 468.005 3.711 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 299884758 UKJHUFUYNSOSSM-LKUPVBHCSA-N 491.331 3.730 0 1 JHAF CC(C)CCOc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br 586938590 KRKVVFXPJQIPJB-GFCCVEGCSA-N 470.393 3.523 0 1 JHAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)cc1 587039480 FXDPASPPGWSHMT-NRFANRHFSA-N 488.635 3.880 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(I)cc12 587732114 KXCZEERZMOAEFP-CQLKUDPESA-N 487.110 3.923 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587758669 CVIVHMRQWRPQGB-PYDTXJQDSA-N 471.367 3.748 0 1 JHAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587767130 INLHBXRZRVNSGY-RBZFPXEDSA-N 473.383 3.948 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1 587841132 PWVHAIWKUUYUIH-ASSNKEHSSA-N 499.402 3.529 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N3CCCS3(=O)=O)c2)N1 587846997 VUKMYBLWJHJXEL-RNODOKPDSA-N 453.377 3.926 0 1 JHAF Cc1cc(-c2nnc(SCC(=O)n3nc4cc3Oc3ccc(F)cc3-4)n2C[C@@H]2CCCO2)nn1C 587876693 WABAVKJLOLWFSD-HNNXBMFYSA-N 495.540 3.707 0 1 JHAF COc1cc2nc3c(O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc-3c2cc1OC 618016641 XKWOADXAGGEIID-UHFFFAOYSA-N 460.534 3.740 0 1 JHAF CCOC(=O)C(C)(C)[C@@]1(C(F)(F)F)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151148 RKNSCQIJWQMSCX-ADLMAVQZSA-N 466.478 3.736 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170727 AMBDVLIOPZRMLG-VFNWGFHPSA-N 469.843 3.642 0 1 JHAF COc1cnc([C@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cn1 963777348 PCSFUKZWVCPXPO-HHHXNRCGSA-N 486.528 3.515 0 1 JHAF Cc1cc(Cl)c(C(=O)Nc2cc(C(=O)NCCN)nn2-c2ccccc2)cc1-c1ncccc1F 1772573492 OIVGZILOWXYJLO-UHFFFAOYSA-N 492.942 3.976 0 1 JHAF C[C@H]1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1C 1772639264 WEPYKHOJTKMFPG-ZDUSSCGKSA-N 453.484 3.856 0 1 JHAF CC(C)C(=CCO)CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)[C@H]3O 2356407925 PFMUIIRNBULAKV-MQQJMGTESA-N 476.698 3.974 0 1 JHAF CCCC[C@@H](OCCOCCOCCOCCO)[C@@H](O)CC=CCCCCCCCC(=O)OC 2356420633 IRAMXDFYUMBDLR-LOSJGSFVSA-N 490.678 3.815 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61908084 QJKFXIXLIOJIRK-SFHVURJKSA-N 473.403 3.583 0 3 JHAF CC(C)(C)N1Cc2nnn(Cc3ccccc3)c2-c2cc(N3CCCC3)ccc2S1(=O)=O 96019367 DTWTWWYFXABSOL-UHFFFAOYSA-N 451.596 3.896 0 3 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 4044455 QSWVKAAYPDNMBL-SOHKFWSESA-N 453.583 3.766 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 4076910 MAGQANZWNXXJHQ-XKCSPQBFSA-N 455.942 3.568 0 1 JHAF COc1ccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 4392957 WHYMKNOBMLCARB-HXUWFJFHSA-N 454.567 3.644 0 1 JHAF O=CN(O)[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H]1CCCO1 13471949 QYMSAHRHXPUNSA-RTBURBONSA-N 475.441 3.546 0 1 JHAF COc1cc2ncnc(N3CCN(C(=S)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC 13474819 GGNZIVUNBRJHSL-UHFFFAOYSA-N 467.595 3.953 0 1 JHAF Cc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCn4cnnn4)cc3)C2=O)cc1 26005327 QSLFONCRUDTNTR-UHFFFAOYSA-N 490.564 3.808 0 1 JHAF O=CN(O)[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@@H]1CCCO1 26386994 QYMSAHRHXPUNSA-MOPGFXCFSA-N 475.441 3.546 0 1 JHAF C[C@@H](/C=C1\C(=O)N(C)[C@@H](C[C@H](CO)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 38970327 GDHLAVHINSNNNB-JECZYSCISA-N 475.027 3.544 0 1 JHAF CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)oc21 40933184 LOXCMTRZWSJOGD-OAQYLSRUSA-N 483.952 3.956 0 1 JHAF O=C(O)C[C@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 50806789 GJGIOBXBZIMFFT-YADHBBJMSA-N 490.604 3.610 0 1 JHAF biogenic C[C@@H](NC(=O)C1(NC(=O)c2cncnc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F 72108969 JOMJKKKUVUBTTO-CQSZACIVSA-N 478.915 3.748 0 1 JHAF COc1ccc(CCNc2nc(NC[C@@H]3CCCO3)nc3cc(OC)c(OC)cc23)cc1OC 82128783 GNAYRONJDPVYST-KRWDZBQOSA-N 468.554 3.910 0 1 JHAF CC(=O)NCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc(C)c1 82160104 PRCLZNZHDFZSLT-UHFFFAOYSA-N 451.958 3.626 0 1 JHAF COc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(C3CCC3)nn4CC(F)(F)F)C2)c1 82196020 MPGPIFRCWYJDMO-UHFFFAOYSA-N 460.456 3.762 0 1 JHAF CC(C)Oc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1 95572181 UQCVTIDCLQQOIM-AWEZNQCLSA-N 466.929 3.989 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)NC2CCCC2)CC1 95867420 HKEYCHNNIOYBDR-QFIPXVFZSA-N 497.640 3.629 0 1 JHAF COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@]1(C)C2=O 103169758 CNSUXOYAIZBGRY-PVEFBYKJSA-N 472.578 3.948 0 1 JHAF COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N/CCNCC/N=C/2 104243912 SVYDPNFMXNMMCA-RKMZGRCJSA-N 474.561 3.698 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)CN(C)C(=O)c2ccccc2)C1 104557471 CQSBDJAIXMVZPG-CJDOFBNBSA-N 497.680 3.732 0 1 JHAF Cc1nc2c(nc1-c1cc3nc(N4CCCC4)cc(N[C@H]4CC[C@](C)(O)CC4)n3n1)CCCO2 254134875 RZYYRJGOHIPZEQ-QFMRLBMFSA-N 463.586 3.525 0 1 JHAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@@H]2c1ccc2c(c1)OCO2 299874603 BQFRVCHBFOZYTQ-AFBNINMESA-N 485.533 3.837 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cccc3ccccc23)C1 299876887 GKQJCEKVMFFMQD-FZBZCGEPSA-N 470.573 3.735 0 1 JHAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc3c(c2[nH]1)CCCC3 586937025 PXKPIFNYOJITCH-IBGZPJMESA-N 482.027 3.549 0 1 JHAF COc1ccc(-c2nc3ncc[nH]c-3n2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586949018 XFIFVBWERBOLKB-UHFFFAOYSA-N 460.313 3.543 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1 587221956 XEUNWHLASNAWMZ-SFHVURJKSA-N 452.511 3.751 0 1 JHAF COC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1OC 587238058 AMPSWBAVVUUQTF-NMCNPDOESA-N 459.543 3.913 0 1 JHAF O=C1c2ccc(O)cc2O[C@@](c2ccc(Br)cc2)(C(O)O)[C@@H]1c1ccc(F)cc1 587322562 HPGLFFOUXDGYTA-DENIHFKCSA-N 459.267 3.859 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347711 ULZMBGJYPKEAIK-SNUWEPMUSA-N 489.499 3.851 0 1 JHAF COC1=C(c2ccc(O)cc2)Oc2cc(O)c(OC)c(O)c2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587449449 BNEOZHACSLLGEX-JWIGPWBQSA-N 490.464 3.871 0 1 JHAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582496 LOPFETGACRDYJM-CNVLFFCLSA-N 483.517 3.913 0 1 JHAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2ccc(Br)cc2OCc2ccccc2)c1O 587942019 YICFQWXYNFXODM-HNNXBMFYSA-N 476.279 3.873 0 1 JHAF Cc1cc2c(cc1F)[C@@]1(CCC(=O)[C@H](Cc3ccc(I)cc3)NC1)NCC2 962373703 IWGNZZUDORUYBY-UNMCSNQZSA-N 478.349 3.644 0 1 JHAF COc1cc(Br)c([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1O 962621624 AHXYFPLAWJQYCZ-BDJLRTHQSA-N 462.218 3.750 0 1 JHAF CCOC(=O)[C@]1(CC(=O)c2ccc(F)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714812 VVSYORXHUNFNBO-LAUBAEHRSA-N 471.378 3.614 0 1 JHAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)nc3cccc(C)n23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772596268 PQPMGLIHIHWSDM-OAHLLOKOSA-N 477.956 3.860 0 1 JHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@H](O)CO)nc12 1857551545 PUGYWDPWHGQJCY-QGZVFWFLSA-N 450.568 3.596 0 1 JHAF C=CC(C)=CC[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@H](OC(C)=O)C[C@@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O 2356608901 WJNZZTDLRUZPHL-VZIHDZIHSA-N 476.566 3.589 0 1 JHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(CC=Cc5ccccc5)CC4)[C@@H]3[C@@H](O)[C@]21C 2356621730 OENXBRAOGMLWJQ-NHTWPJIMSA-N 450.623 3.602 0 1 JHAF Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCC(C)C)C(=O)CNC(=O)c2ccco2)o1 4374155 GRNGKXAFUBNNNE-QHCPKHFHSA-N 457.571 3.976 0 3 JHAF O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61926154 BRRYXCQSVCPTLQ-GVDBMIGSSA-N 453.347 3.716 0 3 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C)[C@@H]1c1ccc(Br)cc1 72129983 DXZGEOWYFPEIEN-LJQANCHMSA-N 450.354 3.993 0 3 JHAF CNC(=S)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758445 GKGLLAFAVSJETK-OAQYLSRUSA-N 453.608 3.768 0 1 JHAF CC1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)CC1 2498849 ONSFTZJOOUYBFN-UHFFFAOYSA-N 463.463 3.854 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(F)cc2Cl)C1 4208469 HJXSMLSFUGDDQB-PBEJRMEISA-N 464.324 3.961 0 1 JHAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCN1CCCC1=O 4310683 UHLGYSVWKHODAR-RPWUZVMVSA-N 459.587 3.846 0 1 JHAF Cc1ccc(-c2cc3nc(O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1 13641904 DSHAQKQNBSNNEJ-UHFFFAOYSA-N 463.969 3.881 0 1 JHAF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)NCc2ccccc2)c1Br 13815558 YERLCYSKOWRFNL-UHFFFAOYSA-N 456.343 3.538 0 1 JHAF CCCCCc1cccc(O)c1C1=N[C@@H]([C@@H]2SC[C@@H]([C@@H](O)C(C)(C)C(=O)O)N2C)CS1 14415509 QZBCDLLHQSDFIG-ZEVBXJOLSA-N 466.669 3.832 0 1 JHAF in-vitro CC(C)[C@H](C(=O)NCCc1cccc(F)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15956875 LYPHAHBLQXCEMI-AJTFRIOCSA-N 476.552 3.726 0 1 JHAF biogenic CC(C)Cn1c(=O)n(COc2ccccc2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21 26151540 XBXAYFHIUMKSGV-UHFFFAOYSA-N 483.366 3.932 0 1 JHAF O=C1[C@H]2[C@H]3CCC[C@H](CC3)[C@@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1 28769995 JXPYAVLUQLNPBY-UDKICSLYSA-N 478.559 3.814 0 1 JHAF Cc1cc2c(cc1C)N(CC(=O)N1CCC[C@@H](c3ccccc3)[C@H]1CN1CCCC1)C(=O)CO2 29045418 BZSFGIPFIXKNRM-UKILVPOCSA-N 461.606 3.899 0 1 JHAF COC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1 38211158 ODKGKAJVBWUVLJ-QHCPKHFHSA-N 466.856 3.809 0 1 JHAF CN(C)CCNC(=O)N1CCCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc23)CC1 45231232 OCTKAQYDMZJROZ-UHFFFAOYSA-N 459.019 3.795 0 1 JHAF COc1ccc(CC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1 45290861 VFQCDIMXSQNEPN-UHFFFAOYSA-N 459.510 3.970 0 1 JHAF CCNC(=O)Nc1sc2cc(C)ccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)C)CC2)CC1 66077000 IUEYQOQRXPVRCR-UHFFFAOYSA-N 499.681 3.756 0 1 JHAF COc1cccc(-c2nc3ccc(-c4cncc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)c1 71340672 PFFOINSHWDPUFT-UHFFFAOYSA-N 485.588 3.720 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)NCc3ccco3)co2)cc1 82074204 UOFBMDBTVCKFDJ-QFIPXVFZSA-N 459.502 3.875 0 1 JHAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccccc3)n2)C1 82132422 TWQPAHWSCNCZAQ-GOSISDBHSA-N 483.494 3.794 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C 82196972 GUKLIVPIDQUPNF-AOHZBQACSA-N 499.677 3.559 0 1 JHAF COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(C(=O)O)c1Cl 95581793 LKRVKWUQSFYYCF-UHFFFAOYSA-N 495.285 3.573 0 1 JHAF COc1ccccc1CN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C 95687332 ZUNFVDQFBBFBKV-DGUDUIIESA-N 483.609 3.660 0 1 JHAF COc1ccc(CN2C[C@H](C)[C@H](OC)CN(C)C(=O)c3cc(NC(C)=O)ccc3OC[C@@H]2C)cc1 95687895 YPXUOJNSWLIKBH-LZJCXSABSA-N 483.609 3.660 0 1 JHAF C[C@@H]1CC[C@@H](COc2ccc(Br)nc2)CN1C(=O)c1ccccc1-n1nccn1 96175605 VLYUROCUAUDRFJ-HZPDHXFCSA-N 456.344 3.745 0 1 JHAF NS(=O)(=O)c1ccc(Nc2nc3c(s2)[C@@H](c2ccc(Cl)cc2)c2c(nc[nH]c2=O)O3)cc1 101992449 LLNUCHOEKPSINR-AWEZNQCLSA-N 487.950 3.557 0 1 JHAF N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cccc(Cl)c2)c2ccccc2Oc2ccccc2)C1 114001513 AFYPWZIOIJEAMM-QFIPXVFZSA-N 493.007 3.815 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC#Cc4ccc(F)cc4)cc3)nc2n(CCC)c1=O 144918266 HQHCTNIQZWLXDM-UHFFFAOYSA-N 460.509 3.943 0 1 JHAF CCN1CCC[C@H]1CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168390088 NWHTUDUEUNYJSM-QGLKVJOYSA-N 472.427 3.817 0 1 JHAF C[C@H]1CC[C@H]2C(=O)O[C@@H](CN3C(=O)c4ccccc4C3=O)CN2[C@@H]1c1ccc(Br)cc1 169363850 YRHPTZGPOAODBT-ITNCUTESSA-N 483.362 3.812 0 1 JHAF OC[C@@]1(CCCc2ccccc2)C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 169365895 OWQDJHTYJXDHSA-NWEFBHQLSA-N 475.629 3.814 0 1 JHAF COCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695752 ZPAPOHDKKRFTJL-RTWAWAEBSA-N 463.490 3.526 0 1 JHAF CNC(=O)c1nc(-c2ccccn2)sc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701704 SESLHNPQJDILKQ-UHFFFAOYSA-N 472.534 3.623 0 1 JHAF CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C(C)(C)NC4=O)c2)cc1 202067556 DLNYPZZYEWFRNE-UHFFFAOYSA-N 462.575 3.759 0 1 JHAF COc1ccc(C(=O)C2CCN([C@@H]3CCN(Cc4ccc(Cl)c(C#N)c4)C3=O)CC2)cc1 207773978 PERWUJINIMBCAY-HSZRJFAPSA-N 451.954 3.916 0 1 JHAF CCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncnc1 224441812 GXZCQVFGFGKIHG-UHFFFAOYSA-N 463.872 3.777 0 1 JHAF Cc1ccc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 225995854 YZFGUJDSWAIDIF-UHFFFAOYSA-N 454.477 3.782 0 1 JHAF N#Cc1ncc2nc1OCCC=CCOc1ccc(OCCO[C@H]3CCCCO3)cc1NC(=O)N2 253660948 VBXIRAFMVUTETG-QFIPXVFZSA-N 481.509 3.632 0 1 JHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4Cc5[nH]ncc5C[C@]4(C)[C@@H]3CC[C@]12C 261082569 BYLAPBQVCLRTRM-NWIOZHKWSA-N 471.642 3.571 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299886888 XYCOTYKVVYAMRV-VRKOAZSQSA-N 468.550 3.614 0 1 JHAF COc1ccc(-c2nc3cc(N)c(N)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947691 AQVSJORUMZMFOE-UHFFFAOYSA-N 488.367 3.966 0 1 JHAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5c(O)nc(S)nc5[nH]4)(C3)C1)C2 587089024 WBFPLMRCIDETSM-ZTALCFNESA-N 479.393 3.749 0 1 JHAF COC(=O)c1ccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2n1 587140969 LHWABMQMPFSULC-INIZCTEOSA-N 454.911 3.603 0 1 JHAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(Cl)ncnc4[nH]2)cn3C2CC2)C1 587173459 WFBBGKUBCULERD-LBPRGKRZSA-N 467.936 3.780 0 1 JHAF O=C(O)Cn1cc(I)c(-c2nc3cc(SC(F)(F)F)ccc3[nH]2)n1 587185350 LDJNTCHOKTTXPT-UHFFFAOYSA-N 468.198 3.728 0 1 JHAF O=C1c2ccc(O)cc2O[C@@](c2cccc(Br)c2)(C(O)O)[C@H]1c1ccc(F)cc1 587323231 QFBIFSOKWHFHGF-SIKLNZKXSA-N 459.267 3.859 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1c[nH]c(C(=O)NCCO)c1)(c1ccc(Cl)cc1Cl)O2 587373674 FNKAKKKSCXILIQ-QHCPKHFHSA-N 474.344 3.843 0 1 JHAF CCc1nc2ccccc2n1CC(=O)N1CCOC[C@@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 618017597 TWYHZOODKCHLPQ-XMMPIXPASA-N 468.941 3.507 0 1 JHAF COc1ccccc1[C@H]1Oc2c(ccc(OC)c2OC)C(=O)[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962901709 KOSOFUNVHBNNPR-DNKZPPIMSA-N 493.487 3.662 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](CC2OCCO2)(c2ccc(Cl)nc2)N1 962919448 KFFRMMAWTOETER-OFVILXPXSA-N 482.920 3.838 0 1 JHAF O=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962976313 ZMKSAOCDZACSDC-SFHVURJKSA-N 487.842 3.905 0 1 JHAF Cn1c2c(ccc1=O)[C@@]1(CCC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421012 XQYZQXNEKKBNRU-FIPFOOKPSA-N 467.525 3.598 0 1 JHAF CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1 1772607457 LSAGJZYEJDPFKI-UHFFFAOYSA-N 483.532 3.532 0 1 JHAF CCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857579586 VGKAEQIGHSQLNW-MRXNPFEDSA-N 465.500 3.729 0 1 JHAF O=C(O)CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 1857639650 AJDPQOBDAJWFMH-RZDIXWSQSA-N 495.454 3.911 0 1 JHAF Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1C(=O)c2ccccc2C1=O 1857748111 AWFONHWHPMHOEM-XPWALMASSA-N 460.530 3.608 0 1 JHAF CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5[C@H]6CO[C@H]5CO[C@]43O6)C2)O[C@H](C)[C@H]1O 2356435561 GIBDEJWEHLGSCL-NDPUDQFBSA-N 490.637 3.576 0 1 JHAF Cn1c(O)c(C(=O)C[C@@H](Nc2ccc(N)cc2)c2ccc3c(c2)OCO3)c(=O)c2ccccc21 3846578 PLJJVGIKPODSLJ-LJQANCHMSA-N 457.486 3.981 0 1 JHAF biogenic CC[C@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 4127935 PDEJWNCWQTZRDJ-BLYYTLRTSA-N 497.661 3.745 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4296599 OGUUQGUVSMOTRF-UPVQGACJSA-N 485.968 3.578 0 1 JHAF Cc1c(C(=O)N2CCN(C)CC2)c[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 13445444 UYSSUZUSGKWSFS-GDNBJRDFSA-N 495.946 3.530 0 1 JHAF COC(=O)C[C@@]1(C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1 13799270 HRMHANGEGOZDTQ-HHHXNRCGSA-N 486.528 3.711 0 1 JHAF CCOC(=O)c1cc(CCn2cnc3c2NC=NC[C@H]3O)c2cc(Br)ccc2c1 13861943 LROMFLPKEXQPSI-GOSISDBHSA-N 457.328 3.705 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)Cc4cccs4)C[C@@H]2C(=O)N3)cc1 25189734 DHHVZRWTXDVYPO-WZONZLPQSA-N 475.570 3.708 0 1 JHAF biogenic COc1c(C)c2c(c(O)c1C[C@H]1C(Br)(Br)[C@@]1(C)CCC(=O)O)C(=O)OC2 27981458 VOXXYPLPEPDDIH-DIFFPNOSSA-N 492.160 3.909 0 1 JHAF CON(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(F)c2)C(=O)O1 28368276 OTCZDVSJSIJCCD-IBGZPJMESA-N 478.977 3.952 0 1 JHAF Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 29151317 GENAXTUPVYGABP-VQTJNVASSA-N 461.484 3.601 0 1 JHAF NC(=O)CCNC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccc(Cl)cc1 82190922 PGQXARVCFVHMIA-UHFFFAOYSA-N 475.936 3.596 0 1 JHAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(OC)cc2)[C@@H](CO)N3C)cc1 95599350 SUDFFDSFYCBQMQ-XSBVVTFOSA-N 494.613 3.933 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95687436 JHGNJNSIMGGNPB-AXHZCLLHSA-N 487.641 3.948 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(C)=O)CC1 95865138 ADUOWXHVHPQOOC-XMMPIXPASA-N 483.559 3.894 0 1 JHAF Cn1c(=O)nc(NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21 101082085 HKBQLXYNZOLAHS-ROUUACIJSA-N 452.942 3.923 0 1 JHAF Cc1ccc(N2CCN(CCN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1 103207238 PUMYGRIOZYBVIW-UHFFFAOYSA-N 454.574 3.613 0 1 JHAF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2F)C[C@H]2C[C@H]1C2(C)C 105177997 KWIQDRZIEYTXRE-NOZWVGCQSA-N 479.600 3.785 0 1 JHAF O=C(Nc1ccc(Cl)c(S(=O)(=O)C[C@H]2CCNC2)c1O)Nc1cccc(F)c1Cl 115475271 JPXNTZIAFODILH-JTQLQIEISA-N 462.330 3.865 0 1 JHAF CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cc(O[C@H]5CC[C@H](O)C5)ccn4)n3)ccc2[nH]1 144287096 LWMSFAPNJKSBHT-ROUUACIJSA-N 458.522 3.758 0 1 JHAF COC(=O)c1cc(OCCCCCSc2nc(-c3ccccc3)cc(=O)[nH]2)cc(C(=O)OC)n1 169327744 OLTLHYAIYWDDFA-UHFFFAOYSA-N 483.546 3.747 0 1 JHAF Fc1ccc(/C=C2\CN(CCN3CCOCC3)C[C@@H]3C2=NC(=S)N[C@@H]3c2ccc(F)cc2)cc1 169730292 LKIBMUXHXSBMPO-CQPDTJOTSA-N 482.600 3.683 0 1 JHAF COc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2ccc(C)cc2-n2nccn2)no1 218124902 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CCOC(=O)C(F)(F)c1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1C 962719239 SUMKNUICUJSYKA-LIRRHRJNSA-N 478.389 3.700 0 1 JHAF COC(=O)c1cn(C(=O)OC(C)(C)C)c2nccc([C@H]3NCCc4c3c(C(C)C)nn4C)c12 962912723 PJGZONQWERZULB-HXUWFJFHSA-N 453.543 3.698 0 1 JHAF C[C@H](C(=O)N[C@@H]1C[C@H]1C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772570314 BKLDPPGZLFZGFY-WTLGNFPFSA-N 478.515 3.936 0 1 JHAF Cc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C)CC4)nc3)nc3c2ncn3C(C)C)c(O)n1 1857541283 BMOUCRLEIKNWFQ-UHFFFAOYSA-N 487.612 3.551 0 1 JHAF O=C(N=c1[nH]n(Cc2ccc(C(F)(F)F)nc2)c2ccc(C(F)(F)F)cc12)c1cccnn1 1857593197 GOSCHKFJXAJJRM-UHFFFAOYSA-N 466.345 3.981 0 1 JHAF CC(C)(O)[C@@H]1CC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5[C@@](C)(C4=CC[C@]23C)[C@@H](O)C[C@@H](O)[C@@]5(C)CO)[C@H]1O 2356524704 BUJWEABYUGXDHV-OXPHOOMSSA-N 488.709 3.974 0 1 JHAF CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccco2)C1=O 199218145 ICPRDLWUIVSKBF-CLOONOSVSA-N 460.571 3.568 0 3 JHAF COC(=O)c1cc2c(c3c4cc(F)ccc4n(S(=O)(=O)c4cccc(C)c4)c13)C(=O)N(C)C2 199732635 BBFCELFJJNYYEN-UHFFFAOYSA-N 466.490 3.851 0 3 JHAF Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCCC(=O)O)c3ccccc3)ccc21 13473171 YXKBQMSJUUUJMM-UHFFFAOYSA-N 484.560 3.981 0 1 JHAF CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 28253510 KVRRGVFZPUJEMM-FGCOXFRFSA-N 499.548 3.740 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)OCc3ccccc3)[C@@H]3CC[C@@H]32)nc1 28824521 NIMMJDRNXJLBNG-XZOQPEGZSA-N 457.534 3.906 0 1 JHAF COc1ccc(Cc2nc3c(ncn3[C@H](CCCc3ccccc3)C(C)=O)c(=O)[nH]2)cc1OC 33972024 GUPZQWXDAQTEDV-HXUWFJFHSA-N 460.534 3.881 0 1 JHAF CCOC(=O)c1cccnc1N1C[C@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@H](C)C1 36286445 OQNSPRXHGRSXHD-BETUJISGSA-N 451.354 3.887 0 1 JHAF CCOc1ccc(C(=O)N[C@@H](C)CNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1 49071738 QTHWFPCLJROSJA-HNNXBMFYSA-N 460.456 3.838 0 1 JHAF C[C@@H](C(=O)NCc1ccc(C(C)(C)C)nc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 60328168 WJPVMULOZOTBKB-MRXNPFEDSA-N 476.618 3.910 0 1 JHAF COc1cc(C(=O)c2ccc(-c3csc(NC(C)=O)n3)cc2-n2cncn2)cc(OC)c1OC 64564616 ZWIVKHMNTSICGV-UHFFFAOYSA-N 479.518 3.606 0 1 JHAF CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CP(=O)(OCC)OCC 82211063 WVQHDIFRCMKKQO-WOJBJXKFSA-N 460.552 3.735 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95699512 UOZLQWQNMHKESQ-RZIZJVLDSA-N 450.645 3.610 0 1 JHAF COc1c(-c2cc(-c3cccnc3)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)cc2occc12 103257050 KVOJQLZIQWXIOO-UHFFFAOYSA-N 462.487 3.709 0 1 JHAF CN1C(=O)[C@]23CCCCN2C[C@]12C[C@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@@H]2C3 105392586 KYKUTNUWXQVSSU-KATYWHKBSA-N 477.605 3.825 0 1 JHAF CC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12C 137843537 UVULRSYDTPPXKK-GPPBQDGBSA-N 474.550 3.736 0 1 JHAF O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1)c1cc2cnccc2[nH]1 206009858 FJIFHTXGGJUBAE-UHFFFAOYSA-N 460.437 3.740 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4nc(C)ccc4c3[nH]2)C(C)C)cc1 586939846 XRNWAAYZYKRELO-QFIPXVFZSA-N 465.579 3.731 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc5cn[nH]c5cc4[nH]3)cccc12 586943459 ALVMCPAXGHGZSG-IBGZPJMESA-N 491.621 3.807 0 1 JHAF CCOC(=O)Cc1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1 586951215 QYGOIBNBTAMARV-UHFFFAOYSA-N 456.568 3.601 0 1 JHAF O=S(=O)(O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587140873 HNNBAOCZJLWVPK-UHFFFAOYSA-N 465.459 3.556 0 1 JHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C)cc(Br)c3[nH]2)c1 587231264 NBJGEJGZVZWGJF-UHFFFAOYSA-N 459.344 3.581 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cc(F)ccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587721983 XIHGFEVVDQQWEW-FVINQWEUSA-N 456.258 3.776 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cc(F)ccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587721985 XIHGFEVVDQQWEW-WVDJIFEKSA-N 456.258 3.776 0 1 JHAF COc1ccc(S(=O)(=O)N2CCC(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)CC2)cc1 587875707 LBMGMPBHRQOPMW-UHFFFAOYSA-N 457.483 3.545 0 1 JHAF CN1CCN(C(=O)[C@H]2CSc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n32)CC1 653721420 SATBTKYZMQNESH-HSZRJFAPSA-N 459.615 3.891 0 1 JHAF C[C@@]1(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)C[S@]2(=O)=NCCCCN2C(=N)N1 653784779 BUTWZYWHNIZHRN-VTLMBFNKSA-N 489.964 3.823 0 1 JHAF CC(=O)Nc1cccc(C(=O)C[C@]2(C)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962625541 CTJVENQUPSOQKE-NQIIRXRSSA-N 450.413 3.631 0 1 JHAF CC(=O)c1ccc2c(c1)[C@@]1(CCCc3nc(N)ccc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637341 RPPLGNPPRTXKQH-CPJSRVTESA-N 451.523 3.693 0 1 JHAF CC(C)C[C@@]1(c2c[nH]c(C(=O)NCCCN(C)C)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962981513 VCRSQNJIVMHBIV-DVECYGJZSA-N 496.986 3.516 0 1 JHAF CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)[C@@H]1c3ccccc3-c3c4c(c5c(c31)[C@H]2c1ccccc1-5)C(=O)NC4=O 1772652093 OKSJALWHTKAEFC-OBPHKSTLSA-N 478.548 3.959 0 1 JHAF CN(CCCn1ccnc1)CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857582473 MMLJJIMLZBDNRV-UHFFFAOYSA-N 481.651 3.613 0 1 JHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4c[nH]nc4C)cc3s1)CCNC2 1857604409 AOHFNEAYCHRYMH-UHFFFAOYSA-N 496.662 3.934 0 1 JHAF COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1 1857616519 SHOMNNHRTLLPNW-LLVKDONJSA-N 498.388 3.626 0 1 JHAF CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(-c3ccsc3)cc2)C[C@H](N)[C@H]1NC(C)=O 1857750404 TXUWQECYFJZEMC-RBZQAINGSA-N 455.624 3.767 0 1 JHAF CC(C)=CCCC(C)=CCC[C@@]1(C)Oc2c(c(O)cc3c2CN(CC(=O)CCO)C3=O)C[C@H]1O 2356307297 RDFLFCUCUBDOBI-SHQCIBLASA-N 471.594 3.827 0 1 JHAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)N3CCCCC3)c3[nH]c(=NCc4ccccc4)sc3C[C@@H]12 2356307938 FRXLYTOQATYCQM-UHFLUVHDSA-N 497.705 3.995 0 1 JHAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@@H]2[C@@H]1O 2356338357 VBEGUXUWUNPSPJ-YNBCHYKTSA-N 480.671 3.684 0 1 JHAF CCCCC[C@@H]1CC=C[C@H](O)C(C)(C)C(=O)[C@@H](C)C=C(C)[C@@]2(C)C[C@H](O)C[C@@](O)(CC(=O)O1)O2 2356680684 QUBSKLWDGQAZLF-RIXCUXDLSA-N 480.642 3.986 0 1 JHAF CCCCC[C@@H]1CC=C[C@H](O)C(C)(C)C(=O)[C@@H](C)C=C(C)[C@@]2(C)C[C@@H](O)C[C@@](O)(CC(=O)O1)O2 2356680685 QUBSKLWDGQAZLF-UNHRXANRSA-N 480.642 3.986 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61898743 FIPHHKQJZQDVAR-OAQYLSRUSA-N 481.401 3.911 0 3 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(=S)NC)CC(C)(C)O2 776150 FLLDPMGXPKECKV-SIKLNZKXSA-N 485.650 3.805 0 1 JHAF O=c1[nH]c2cc3cc(OCCCCS(=O)(=O)C4CCN(Cc5ccccc5)CC4)ccc3nc2[nH]1 3783600 JQMHQMRJHTZYDU-UHFFFAOYSA-N 494.617 3.643 0 1 JHAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1OC 4051050 YBPHZTGROXAWSE-ISKFKSNPSA-N 476.529 3.999 0 1 JHAF Cc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)c(=O)n4n3CC3(C4)OCCO3)n2)cc1 28360787 QFIGLMCPVGORKE-UHFFFAOYSA-N 473.508 3.590 0 1 JHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC[C@H]1CCCN1Cc1ccc(Cl)cc1 28392637 XAFZUHZKNKPLQG-LJQANCHMSA-N 453.892 3.869 0 1 JHAF COc1ccc(S(=O)(=O)NN2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)[C@H]2O)cc1 28568978 IKPKTJYDFMRUBD-QOBZYLRHSA-N 477.416 3.889 0 1 JHAF Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3c3nnc(S)[nH]3)cc2)c2ccccc2n1 28903232 XZCDAPHMYWQDPY-RBBKRZOGSA-N 475.574 3.832 0 1 JHAF Cc1cccc(-c2[nH]c(Cc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc3nccnc3c2)n1 40917883 PRNOWVJWFNUVNY-UHFFFAOYSA-N 456.531 3.629 0 1 JHAF C[C@@H](NC(=O)C1(NC(=O)c2ccnnc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F 72109112 XOZZETJMKGWXNS-CQSZACIVSA-N 478.915 3.748 0 1 JHAF C[C@](O)(CS(=O)(=O)c1ccc(Br)cc1)c1nc(-c2ccc(F)c(Cl)c2)no1 73310186 PBDLGYDCKQMDCE-KRWDZBQOSA-N 475.723 3.973 0 1 JHAF CC(C)[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82082368 PSGRPDHEMYBFHY-QFIPXVFZSA-N 466.607 3.938 0 1 JHAF O=C(NCCCC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)O)OCc1ccccc1 82085025 IYUWNAJFCFTNAW-MRXNPFEDSA-N 457.508 3.683 0 1 JHAF COc1cc2nc(NCCCNC(=O)c3ccoc3)nc(NCc3ccco3)c2cc1OC 82118632 GXPVMDDSDPTMME-UHFFFAOYSA-N 451.483 3.677 0 1 JHAF COc1cc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143848 MTIQRURVEAPGTK-HOTGVXAUSA-N 454.571 3.792 0 1 JHAF COc1c(-c2ccc(O)cc2)oc2c3c(ccc2c1=O)OC(C)(C)[C@H](OC(C)=O)[C@@H]3OC(C)=O 95560961 SGHKBGARYJJGIK-ISKFKSNPSA-N 468.458 3.881 0 1 JHAF Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cn(C4CC4)nc3c2)cn1 95563128 PPRPRSUNPZRDPK-UHFFFAOYSA-N 463.519 3.918 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CCNC(=O)c2ccc(F)cc2)O[C@@H]1CO 95677429 ONEMPWMAPHHZJV-FFZOFVMBSA-N 484.355 3.983 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95869579 LFHNNBKIKJWBLH-CUYJMHBOSA-N 481.474 3.974 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@H]34)cc2)c1 95874565 YWQWKQYTMWGMCK-ZONZVBGPSA-N 475.633 3.607 0 1 JHAF CCCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1 95881677 KTCZPISMGPPISS-GDWZEYGFSA-N 487.644 3.764 0 1 JHAF COC(=O)c1c(CNC(=O)c2ccc(F)c(F)c2)c(=O)c2ccc(OC)cc2n1-c1ccccc1 96170254 GCYRDTSOTKXHKC-UHFFFAOYSA-N 478.451 3.994 0 1 JHAF CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4cccs4)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 103889314 YYVHBGOPRVFBMQ-OYSWMMLKSA-N 476.554 3.663 0 1 JHAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cc(O)ccc12 147994206 FHNOIFDKTULVDI-QPJICYPMSA-N 483.927 3.648 0 1 JHAF CCO[C@@H](C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)c1ccccc1 166437409 PFTCMOKYWFJFQE-JOCHJYFZSA-N 450.520 3.594 0 1 JHAF O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)CN(c3ccccc3)C2=O)cc1 169717315 NUKDNWQKJXFOPO-HSZRJFAPSA-N 452.507 3.661 0 1 JHAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 201097993 KVSOQQQUFXGJCV-SYVJQLTCSA-N 468.619 3.686 0 1 JHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NS(=O)(=O)C(C)(C)C)c2n1 207628214 GMIXFYBXZRYDIJ-UHFFFAOYSA-N 467.555 3.718 0 1 JHAF O=C(Cn1c2c(c(-c3cc(Cl)ccc3Cl)cc1=O)C(=O)CC2)Nc1ccc(-c2nn[nH]n2)cc1 221120504 AAHNVZPMZVHXRV-UHFFFAOYSA-N 495.326 3.770 0 1 JHAF CC(=O)O[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@H]2O[C@@]21C 299814070 UOPBVDKGCWSQFM-ODONDLHKSA-N 490.549 3.704 0 1 JHAF COC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1 299845193 PNOPFJMZPHWHBQ-KCZVDYSFSA-N 459.550 3.715 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299883728 RWMFDZUXFUHKNV-AXISIGTESA-N 451.567 3.663 0 1 JHAF Cc1c(Cl)ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586938981 YSDPJAOPXSIQLD-INIZCTEOSA-N 476.407 3.632 0 1 JHAF Cc1c(Br)cnc2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc12 586951505 PKABLOJKPJKQKA-UHFFFAOYSA-N 486.189 3.899 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(Cc3ccccc3)C(=O)[C@H]1C(=O)OCC)CC2=O 587478244 RWNUDCXQMWYLAJ-NVQXNPDNSA-N 451.519 3.661 0 1 JHAF CCOc1oc(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)nc1C 587664181 CDUNWHLCJJVLNO-UHFFFAOYSA-N 462.506 3.999 0 1 JHAF Cn1ccnc1SC[C@@]1(c2ccc(O)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962668321 OWTNKLNWOCHFOI-CLJLJLNGSA-N 474.586 3.808 0 1 JHAF CCNC(=O)COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963182543 OZNCPGJXQXHSRX-JLTOFOAXSA-N 486.874 3.571 0 1 JHAF CCCCc1nc(C)c(CC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 1857535915 YARZBLDOERFRHE-UHFFFAOYSA-N 488.544 3.668 0 1 JHAF CCOC(=O)C1=C2COCCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br 1857628932 JXCCTTHZFDSNAF-INIZCTEOSA-N 466.332 3.696 0 1 JHAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCCN)n([C@@H](C)c1ccccn1)c(=O)n3C 1911579143 KAFIYGUXVNWBMS-INIZCTEOSA-N 472.549 3.892 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H]1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2356840955 NCYNPVXAMUUKSF-LJGAZPSTSA-N 452.507 3.988 0 1 JHAF O=C(NCCc1ccccc1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12 205212355 YTAVBKDOJBHPOT-UHFFFAOYSA-N 458.440 3.530 0 3 JHAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4055811 IXSRLVDDPBPJRK-GMAHTHKFSA-N 455.942 3.569 0 1 JHAF Cc1nnc2n1[C@H]1SC(CCC(=O)N3CCOCC3)=C[C@H]1C(c1ccccc1Cl)=NC2 11616432 CGVNVYILLVDSGT-JTSKRJEESA-N 457.987 3.627 0 1 JHAF in-man CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CCCC2)cc1 13554316 AGBJDSRPRAAXPR-UHFFFAOYSA-N 489.551 3.813 0 1 JHAF CCOCC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 27646595 GKCJKFUOIWNSAB-SFHVURJKSA-N 487.574 3.518 0 1 JHAF CNC(=O)N1CCC[C@H](CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 27994778 VSCLPVCMHBLNNY-BCHFMIIMSA-N 496.055 3.509 0 1 JHAF C=C(C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1)c1ccccc1 28087989 NYYQBFGHZJRAML-UHFFFAOYSA-N 480.634 3.632 0 1 JHAF COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(C)(Cl)Cl)CC2)c(F)c1 35090716 HVTMHVBWOSYYLY-UHFFFAOYSA-N 485.314 3.877 0 1 JHAF COc1cccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)c1 40937633 NWKSLWHGCANTBP-UHFFFAOYSA-N 477.565 3.716 0 1 JHAF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccncc2)cc1OC 40951151 LVMFRJZEFUGGFU-QHCPKHFHSA-N 491.588 3.574 0 1 JHAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)COCc1ccccc1)C3 82196099 ARGJBLOGBZRTSG-UHFFFAOYSA-N 476.499 3.587 0 1 JHAF COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2C(C)C)c1OC 84706895 QGKBSLZXGYTSQX-HBRDYDSTSA-N 486.576 3.836 0 1 JHAF COc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1 95553668 OCUOORAZIWVSNO-UHFFFAOYSA-N 457.562 3.854 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccc(F)cc1)[C@H](C)CO2 95687523 RUNKNCANYHFKRM-GGUMNFRJSA-N 499.583 3.821 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccncc1)[C@H](C)CO2 95690624 DCHCVUMEJAAHBI-FHAGJXEFSA-N 497.640 3.619 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95795611 KAFASZWAMYRSHN-LSQMVHIFSA-N 463.484 3.835 0 1 JHAF CCCN1[C@H](C(=O)N[C@H](C)c2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95879352 TYRAEPDZMFFUIV-TWRVGMKTSA-N 471.601 3.766 0 1 JHAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1 95892912 PZXWXIAUASIELU-YFVAEKQCSA-N 472.925 3.536 0 1 JHAF COc1cccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c4ccccc4nc-3c2O)c1 100705601 CCOSSVSTDCJDSE-QGZVFWFLSA-N 464.547 3.627 0 1 JHAF CC[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@H]1N1CCOCC1)OCO3 105522859 HLELSJUVHXKFBA-PWBHZWRTSA-N 457.523 3.650 0 1 JHAF CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C3=CC(C)(C)NC(C)(C)C3)nc21 142957424 QVLGNIMXOMKDTI-UHFFFAOYSA-N 462.598 3.620 0 1 JHAF CN1CCN(C2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)C1=O 144215997 OSCGBUPAULMKOO-UHFFFAOYSA-N 496.575 3.736 0 1 JHAF Cc1ccc(-c2cnc3[nH]cc(Cl)c3n2)c(N[C@H]2CCCN(S(=O)(=O)CC3CC3)C2)n1 168792532 FZKHNSXOKWXUHM-HNNXBMFYSA-N 460.991 3.598 0 1 JHAF COc1ccccc1[C@H]1[C@H]2C(=O)C(C)(C)CO[C@@]2(O)C(=O)N1c1ccc(-c2ccsc2)cn1 169695037 LHTPNMKBQSMAPX-STWLZBDKSA-N 464.543 3.837 0 1 JHAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3n[nH]c(C4CCOCC4)c3c2)C1 205011988 PBIQTUVJVOHWAF-LJQANCHMSA-N 466.557 3.999 0 1 JHAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OCC23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1F 206993351 HUIFZVARRINLFG-CJKMCJCZSA-N 479.401 3.972 0 1 JHAF C[C@@H]1c2nnn(-c3ccn(CCF)n3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218452158 MODZJMQJSYNVRP-LLVKDONJSA-N 456.831 3.865 0 1 JHAF 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 255274402 VYUIKSFYFRVQLF-CTTIOTNNSA-N 464.687 3.806 0 1 JHAF COc1cc(C(F)(F)F)ccc1COC[C@@H](O)CN1CCC(N2Cc3ccccc3C2=O)CC1 473145518 BJRZMWJDHTUYOC-NRFANRHFSA-N 478.511 3.712 0 1 JHAF 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 504182045 HEAXKDZPAXOEMH-YEIVSQESSA-N 455.595 3.735 0 1 JHAF biogenic N=c1[nH]cc2nc(-c3cc(C(=O)O)cc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)nc-2[nH]1 586878616 BPJGNOXUCBMCLV-UHFFFAOYSA-N 495.451 3.813 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1 586935804 GPWGZVWAZANMIK-FQEVSTJZSA-N 499.058 3.922 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586938173 VHRILBOJMLZHLZ-HNNXBMFYSA-N 493.554 3.629 0 1 JHAF CC(C)(C)OC(=O)N(Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C[C@H]1CCCO1 587197013 GNEFJONSASHKAA-GFCCVEGCSA-N 463.478 3.773 0 1 JHAF Cn1nccc1C[C@H](CNC(=O)OC(C)(C)C)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580433 HZGYUFPWLFQHMD-QVJSAIJNSA-N 479.533 3.840 0 1 JHAF Cc1ccc([C@]2(C[C@@H](C(=O)O)n3cncn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587581821 NEASYWFQVJNRLO-WSNOQYBDSA-N 471.469 3.865 0 1 JHAF CCOC(=O)c1cn(-c2c(-c3ccccc3)[nH]c3ccc(S(C)(=O)=O)cc23)c(C(=O)OCC)n1 587650887 WMYDTYGUBLZUHA-UHFFFAOYSA-N 481.530 3.778 0 1 JHAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)NC2CC2)cc1 587658221 LWOAVZAQLQRMOO-UHFFFAOYSA-N 453.470 3.772 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@]23CCNC3)N1 587774823 OYAHWWQQRADREX-ZLUZWTFRSA-N 468.411 3.938 0 1 JHAF COc1ccc(CN2C(=O)[C@@H](Cc3ccc4c(c3)OCO4)[C@H](Cc3ccc4c(c3)OCO4)C2=O)cc1 653727928 PMSDOYWLCOQEHB-VXKWHMMOSA-N 487.508 3.739 0 1 JHAF C[C@]1(c2cccn2S(=O)(=O)c2ccccc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962703358 IOFNFZJSDLXVOM-NQIIRXRSSA-N 482.455 3.745 0 1 JHAF Cn1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1=O 963020723 QOINWBOFLPKBGM-UNMCSNQZSA-N 461.905 3.761 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cn(-c2ccc(F)cc2Cl)nn1 963146696 NOJCFTXCTSDSLR-JKSUJKDBSA-N 479.921 3.852 0 1 JHAF Cn1c(=O)n([C@H]2C[C@@H](O)C2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)ccc3ncc21 1772629276 USWRLFCEADLRGY-OYRHEFFESA-N 473.577 3.511 0 1 JHAF C[C@H]1CN(c2ncc(Cl)c(=Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)[nH]2)CCC1(F)F 1857541505 MOBUBSZJEOKULO-AWEZNQCLSA-N 494.974 3.591 0 1 JHAF CCOc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)c1 1857647018 MKHNOAIAXVXODO-UHFFFAOYSA-N 486.546 3.581 0 1 JHAF O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1Cl 1857752788 WQJBAOFICPWKMG-UHFFFAOYSA-N 482.374 3.711 0 1 JHAF C[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356289552 XDOCXHXKIFNFKX-CUYJMHBOSA-N 486.540 3.650 0 1 JHAF C[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356825990 HHGKPVQSNIVPPF-VWWPSMLTSA-N 463.659 3.983 0 1 JHAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 3978268 CNSUXOYAIZBGRY-IVBYOEAASA-N 472.578 3.948 0 3 JHAF in-vitro COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1OC 4205250 LCCBHDTUICECIX-RFVSGWPVSA-N 475.973 3.524 0 1 JHAF COc1cc(CC[C@@H](C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)OC(C)=O)ccc1O 13377897 DRDZHMFYPWLHJH-OYRHEFFESA-N 460.523 3.934 0 1 JHAF biogenic,in-vitro Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=S)Nc1ccccc1 13863372 DDDVGFDKIJEQJS-OZXSUGGESA-N 488.657 3.819 0 1 JHAF CC(C)[C@H](C(=O)NCCc1cccc(F)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15956874 LYPHAHBLQXCEMI-AMGIVPHBSA-N 476.552 3.726 0 1 JHAF biogenic CCC(=O)N(c1ccccc1Cl)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1 26570514 XPLYNNUFCSAYSB-UHFFFAOYSA-N 483.016 3.548 0 1 JHAF CC(C)CCOCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 27519687 RJHPBDYYGQTOBB-YTFSRNRJSA-N 464.603 3.966 0 1 JHAF COc1ccc(-c2cccc([C@]3(c4ccc(OC(F)(F)F)cc4)NC(=N)N(C)C3=O)c2)cn1 45245824 FPLFNFQJKPTNSQ-QFIPXVFZSA-N 456.424 3.896 0 1 JHAF COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1 45298786 PTXFLURJVPXYJG-UHFFFAOYSA-N 489.985 3.866 0 1 JHAF CC(C)(C)OC(=O)NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12 71297055 DNJZISBORQGPTD-UHFFFAOYSA-N 495.418 3.514 0 1 JHAF COC(=O)c1ccc2c(c1)c1c(n2C2CCN(c3nc(OC)cc(OC)n3)CC2)CCCC1 73163448 RJTLKAUDNUFELA-UHFFFAOYSA-N 450.539 3.955 0 1 JHAF CC(C)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCNCC1 82070205 CUQIMOWACPWCBS-INIZCTEOSA-N 492.420 3.565 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cccnc2SC)C1 82199539 IOQDYWLLMFKBHP-GMAHTHKFSA-N 485.650 3.961 0 1 JHAF COc1ccc2nc(NC(=O)CSc3nnc(Cn4cnc5ccccc54)o3)sc2c1 84653206 TYOIKCIUTFUYQD-UHFFFAOYSA-N 452.521 3.817 0 1 JHAF Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)cc1Cl 95553280 GLEPWHYXHJDCBG-JOCHJYFZSA-N 481.811 3.515 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C 95687620 IMIQGXKVYPGKJV-MHPIHPPYSA-N 493.604 3.682 0 1 JHAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)NCC1CCCCC1 95887345 UWGYAIIPASVTSB-XQUALCHDSA-N 465.034 3.536 0 1 JHAF Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCC(C)C)C(=O)[C@H]24)cc1C 101396216 JSAHXPKVWWREHU-WDPBYUKPSA-N 493.648 3.888 0 1 JHAF COc1cc(S(C)(=O)=O)cc2c1N(C(=O)OCCC1CCN(C(=O)OC(C)(C)C)CC1)CC2 103259819 RMQZXNFGXMUZEH-UHFFFAOYSA-N 482.599 3.635 0 1 JHAF COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3cccnc3)c3c(c2OC)OCO3)CCN1C 114381730 MYDAZBIVTWPPBN-YADHBBJMSA-N 490.512 3.944 0 1 JHAF Cc1cc(=O)oc2cc(OCC(=O)Nn3c(O)cs/c3=N\c3ccc(Cl)cc3)ccc12 169728440 MBGCVHWCLUKRPS-LNVKXUELSA-N 457.895 3.705 0 1 JHAF 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 504781942 KVFNXTACKHFLKO-IZPMLSGDSA-N 455.595 3.908 0 1 JHAF biogenic CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2c1 586944914 QZFKJBHWUCSDSV-UHFFFAOYSA-N 497.598 3.705 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c12 587116614 JCPGARMGPFKEFW-UHFFFAOYSA-N 461.897 3.802 0 1 JHAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(N)=O 587694719 QHLAQUPPGUYFBS-NIVTXAMTSA-N 457.727 3.738 0 1 JHAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587700844 MOOIIJKZBFHRNU-WSVYEEACSA-N 494.748 3.937 0 1 JHAF C[C@H]1C(=O)CC[C@H]1Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587962369 IEMCOSBZDIKQNV-KGLIPLIRSA-N 470.512 3.644 0 1 JHAF O=C(O)C1=C2SCCCN2c2ccccc2[C@@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962697973 CHTYDCLIWHGTBH-ZHRRBRCNSA-N 494.466 3.940 0 1 JHAF COc1cc(Br)cc([C@@H]2NCCc3cc4cccc(OC)c4nc32)c1OCC(=O)O 963049783 ASEVQGOMBGAYFX-NRFANRHFSA-N 473.323 3.713 0 1 JHAF CCOC(=O)CCC[C@@]1(c2ccc(OC(C)=O)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963233704 PWQZVWQVTWYLBK-SQHAQQRYSA-N 476.529 3.736 0 1 JHAF CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN(C)C)nc5F)cc4c32)C1 1772609736 GCCDCEIIJOUYDQ-IYBDPMFKSA-N 497.546 3.909 0 1 JHAF O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@@H](NCCO)C3)ccc12 1857562831 NOBBKTYSVABXBL-MRXNPFEDSA-N 466.960 3.604 0 1 JHAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)N(C)C)ccc3s1)CCNC2 1857620875 WVEVZACRGUUMQM-UHFFFAOYSA-N 471.652 3.699 0 1 JHAF COc1c2c(cc3oc4c(c(=O)c13)[C@H](c1ccc(NO)cc1)CC[C@H]4O)O[C@@H](C(C)(C)O)C2 2356309749 KGDTUYMKJWQTLY-ZSZQSSIHSA-N 453.491 3.636 0 1 JHAF COc1cc(C[C@@H](O)[C@H](CC(=O)CC2(c3ccc(O)c(OC)c3)CCCC2)OC(C)=O)ccc1O 2356448418 CPUDGEIUSKJETE-BVAGGSTKSA-N 486.561 3.811 0 1 JHAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4044134 ZKCRGRVCIBIWER-VWNXMTODSA-N 486.975 3.766 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCN1CCOCC1 4152414 HOHJLGSGHMWXMJ-XNMGPUDCSA-N 473.573 3.779 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4208005 HOFRSBNTGJWZCD-NNHSVBFJSA-N 490.984 3.981 0 1 JHAF O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc21 20154378 VCODRPZVOJRSIP-KRWDZBQOSA-N 491.432 3.990 0 1 JHAF CC(=O)Nc1ccc(I)c2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@@H](O)C2 28234194 MOUUGNUWHFATKV-PKTZIBPZSA-N 490.385 3.957 0 1 JHAF COc1ccc(C)cc1S(=O)(=O)NCCCNc1ncc(C(=O)c2ccccc2C)s1 28460895 BFGZPYGHAVNFFS-UHFFFAOYSA-N 459.593 3.780 0 1 JHAF Cc1nc(-c2ccccc2)sc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29552218 VHNZYNYVWRXYKT-IQMFZBJNSA-N 469.517 3.695 0 1 JHAF O=C(CN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN3CCCCC3)ccc1-2 31848032 CFWRTGXXBXMJNV-UHFFFAOYSA-N 460.578 3.747 0 1 JHAF CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 35201780 FSIOCFPPZKXORC-JVDKVTKGSA-N 493.648 3.825 0 1 JHAF C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553438 TXTKNPSIXMVGHR-ZZFRZPPWSA-N 477.671 3.578 0 1 JHAF biogenic Cc1ccccc1N1CCN(C[C@H](O)CN2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1 53151140 PMNUNIWMBSNCGQ-MHZLTWQESA-N 469.629 3.697 0 1 JHAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 73224150 OIMWLTSBHXJDGM-YQYWPLEPSA-N 499.592 3.844 0 1 JHAF CNC[C@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95665057 KNPSDLIHJHZPLR-QEEYODRMSA-N 494.514 3.789 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 95680449 JEXRXNMZTUKAGE-ZYLNGJIFSA-N 482.625 3.826 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95866055 NHJHJWUBZNMQEE-CUYJMHBOSA-N 463.484 3.835 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCCC5)CCCCN4[C@H]3CO)cc2)cc1 95873245 QZDUCWQYNARPKZ-OZNIXHKMSA-N 489.660 3.997 0 1 JHAF CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1 95921249 VIHKUWHFUWMXKJ-UHFFFAOYSA-N 477.428 3.771 0 1 JHAF in-vitro CC(=O)N[C@@H]1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)C1 96174018 XJNNGTAWJFWSGU-HXUWFJFHSA-N 451.534 3.764 0 1 JHAF CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)C2=CC(=O)O[C@@H](c4ccoc4)[C@]2(C)CC[C@@H]13 100778297 QUTATOGBENCRSS-KAASVQPESA-N 454.519 3.926 0 1 JHAF endogenous,in-man CC(C)NC(=O)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O 101670295 WWYNQNLWDVRQRC-UHFFFAOYSA-N 451.262 3.675 0 1 JHAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@H]2CCN(c3ccnc(F)c3)C2)c1 103271347 ULLVSXLCIMTNQM-IBGZPJMESA-N 483.503 3.839 0 1 JHAF O=C(O)[C@H](CO)Nc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114708806 UWTSOPBZAAXFLK-HIUFNZKISA-N 468.598 3.535 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3[C@H]4CC[C@H]3CN(C)C4)cc2)n1 142063843 PDSKINMYFHYHHP-FDTGPBLFSA-N 464.614 3.909 0 1 JHAF COc1ccc(CC(=O)N2CC[C@H](Oc3ccc(NC(=O)N4Cc5ccncc5C4)cc3)C2)cc1 166697722 BDGHTEDGQJHYFS-VWLOTQADSA-N 472.545 3.860 0 1 JHAF C[C@H](c1ccc(F)cc1)[C@H](C)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12 169701223 DNPXDDFEIYVAMY-OALUTQOASA-N 495.595 3.967 0 1 JHAF Cc1csc2nc(CC(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cn12 169707914 RWLXJOOUXDIPDW-UHFFFAOYSA-N 459.535 3.837 0 1 JHAF CN[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 199684379 VVXKWHZAYWHCAO-BJKOFHAPSA-N 463.043 3.909 0 1 JHAF CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12 208951024 FKAINCOIINXAOK-NPKJLCAVSA-N 488.628 3.730 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCC(F)(F)CC4)c3F)C2)cc1 261148262 OHTAICPSVIMWLB-HNAYVOBHSA-N 463.504 3.706 0 1 JHAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 261191462 ZJFKCOOIIVADSZ-RCZVLFRGSA-N 483.572 3.809 0 1 JHAF C[C@H](NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)c1ccc(F)cc1 299874178 AYFORUGYZULLIX-AMHTUMDSSA-N 454.546 3.673 0 1 JHAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(Br)ccc(Br)c2[nH]1 586953298 LIFCFAVNYKQUES-UHFFFAOYSA-N 466.180 3.891 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2c1 587161246 LQCMHHIGAMTBPP-UHFFFAOYSA-N 462.938 3.693 0 1 JHAF COc1cc2c3c(c1)O[C@@](CCC(=O)O)(c1ccc(I)cc1)[C@@H](C2)C3=O 587427711 KVVPEKYKYYHUAE-YWZLYKJASA-N 464.255 3.808 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@H](C(=O)O)N(C(=O)OCc1ccccc1)C2 587587687 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Cc1ccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 32138364 VSNMJSMVVIITRP-NCXUSEDFSA-N 455.363 3.555 0 1 JHAF 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 33838844 WWSWYXNVCBLWNZ-JDUHIBGXSA-N 458.473 3.560 0 1 JHAF NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4cccc(Br)c4)c3s2)cc1 40395432 DXXVAXOWZWEBHE-UHFFFAOYSA-N 477.369 3.983 0 1 JHAF CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1 66259046 QJCNXDZONNGTKP-QFBILLFUSA-N 460.047 3.868 0 1 JHAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(c2ccc(O)cc2)CC1 73165784 HLNSCPYSADJLCV-VWLOTQADSA-N 478.564 3.909 0 1 JHAF O=C1CCCN1CCCn1c(-c2cccnc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179548 VBLFHGCFNMZCRV-UHFFFAOYSA-N 459.529 3.695 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 82192733 UBYPYPGGIAREEY-WORSDIMOSA-N 466.578 3.515 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82213735 IAEJOGZGVTUBTF-UCNXSXMPSA-N 456.627 3.856 0 1 JHAF CC(C)(C)c1ccc(Cn2cc(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 84634543 FRBKLTMHOMXVPX-XMMPIXPASA-N 452.509 3.624 0 1 JHAF O=C(O)Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1cnc3ccccc3c1)c1ccccc12 84725195 DLIJENPGOQXTCQ-UHFFFAOYSA-N 467.529 3.728 0 1 JHAF CC[C@H](CCCO)CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O 85628474 XRCZVUMGNLZLFE-JCTONOIOSA-N 465.631 3.717 0 1 JHAF biogenic,in-vitro CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OC(C)(C)C)CC3)cc1 95577686 HMKOBOLUIOUHOS-KRWDZBQOSA-N 496.612 3.803 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95709277 JCOLJGTTWDEFNT-LZCXECNNSA-N 474.605 3.804 0 1 JHAF COc1cccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@@H](c4ccc(C5=CCCCC5)cc4)[C@H]3C2)c1 95796977 ACZHHJQQIHGUIJ-MZKUHISZSA-N 461.562 3.856 0 1 JHAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1 95874046 FVKYALVSVINUSV-IARZGTGTSA-N 492.641 3.976 0 1 JHAF Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCCCC1 96270530 ZNRJFVJLPICYRN-UHFFFAOYSA-N 453.564 3.709 0 1 JHAF CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)N5CCCC5)cc4)n[nH]3)cc2)CC1 96270668 OOOZWRINELDAHO-UHFFFAOYSA-N 473.581 3.709 0 1 JHAF Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1 98185653 JNTZMURDCWYVPI-UHFFFAOYSA-N 462.388 3.608 0 1 JHAF CC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(N)(=O)=O)(C3)C2 101102498 VUGLQUSKDGVICM-AQXJDXBWSA-N 479.401 3.642 0 1 JHAF O=C(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1 103270971 QETHVMMOZHBHHY-UIOOFZCWSA-N 488.584 3.593 0 1 JHAF O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12 113488205 WIKFKAUWDRVREJ-UHFFFAOYSA-N 450.373 3.546 0 1 JHAF C[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CNCC4)no2)cc1NS(C)(=O)=O 118843852 XRVCQYWACVYGAA-MRXNPFEDSA-N 467.595 3.800 0 1 JHAF CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(OC(F)F)CC1 141977749 GULVBPGVWSRKOD-GJWKQQKWSA-N 450.489 3.932 0 1 JHAF CCn1c([C@@H](C)NS(=O)(=O)c2cnc(NC(C)=O)s2)nc2ccc(C(F)(F)F)cc21 144304835 QTVQYVQTBJADQN-SECBINFHSA-N 461.491 3.529 0 1 JHAF CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C2 167751925 AUFLFYNRNWZZKB-OMBBDDRHSA-N 478.678 3.538 0 1 JHAF O=C1[C@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@H]1C[C@@H]31 194946483 FRZNUZUVDOGPJZ-ZKPZVSKHSA-N 475.555 3.885 0 1 JHAF O=c1c2cn[nH]c2c2ccc(-c3ccnc(N4CCN(C5CC5)CC4)c3)cc2n1CC(F)(F)F 205478368 XSDLEVUGRJGKGE-UHFFFAOYSA-N 468.483 3.787 0 1 JHAF COc1cc(OCc2coc(N3CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 205696066 FOPBIADLNYYSCZ-UHFFFAOYSA-N 483.506 3.625 0 1 JHAF CCCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)C(C)=C2[C@H](O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@@]21C 238743460 RXAUMCHNFMHTIK-RTAOTPQZSA-N 460.567 3.945 0 1 JHAF CC(=O)O[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@@H]2O[C@@]21C 299814071 UOPBVDKGCWSQFM-QFGXVYLVSA-N 490.549 3.704 0 1 JHAF O=C(OCC1CCN(C[C@@H]2[C@H]3[C@@H]4C[C@H]2[C@H](C(=O)O)[C@@H]43)CC1)c1c2n(c3ccccc13)CCCO2 299830097 MNFZOFZTYRFIRF-DEDMPRLZSA-N 464.562 3.505 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1 299873880 ALJKKIAICYZEGY-PBBVOVQKSA-N 478.633 3.939 0 1 JHAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)[C@H](C)O)cc1 586938740 QWZHADIXZHEZAF-FVMDXXJSSA-N 479.864 3.524 0 1 JHAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C(F)(F)C(F)F)nc12 587088949 GLNWAPOBJCGACP-UHFFFAOYSA-N 460.370 3.891 0 1 JHAF C[C@@]1(c2ccc(Br)c(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606694 IUHZBQFGBFHKIF-RXVVDRJESA-N 490.331 3.679 0 1 JHAF CCOC(=O)COc1cc2c(cc1[C@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)OCO2 587612517 VOBNCRSJXOTRFV-RCZVLFRGSA-N 464.426 3.766 0 1 JHAF CS(=O)(=O)c1ccc(NC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657627 BIMARZVMOYIMKF-UHFFFAOYSA-N 455.442 3.825 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(I)cnc2N)N1 587734290 ROBULIOZCMFBOG-UOWDBTKRSA-N 462.104 3.794 0 1 JHAF O=C(c1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587949939 ODMGDOMBJVHSKS-UHFFFAOYSA-N 456.546 3.696 0 1 JHAF COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(-c4ccsc4)nc32)cc1OC 653878456 BAVFDZUKWDTFPR-UHFFFAOYSA-N 480.594 3.614 0 1 JHAF CCOC(=O)c1cccc([C@@]2(c3cccc(C4OCCO4)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962894052 HCYYRBDGBYCTGP-CUBQBAPOSA-N 491.515 3.939 0 1 JHAF COc1ccc2c(c1OC)[C@@H](c1cn(CCC(N)=O)c3ccccc13)N(C(=O)c1ccccc1N)CC2 963147400 XDZDPWNOCBKHMF-HHHXNRCGSA-N 498.583 3.904 0 1 JHAF COc1cc2c(cc1OC)[C@@](C[C@H]1COCCN1)(c1ccccc1)N(C(=O)c1ccccc1N)CC2 963157278 KCVIFOKBGUMGIJ-PZGXJGMVSA-N 487.600 3.607 0 1 JHAF CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772597424 KQHDLVIYTKOARA-WMLDXEAASA-N 452.477 3.547 0 1 JHAF COc1ccc(S(C)(=O)=O)cc1-c1cc(Cl)cc([C@H](CC(=O)O)c2nnc(C)o2)c1 1772649928 LRUIJBRAAYFJFL-KRWDZBQOSA-N 450.900 3.717 0 1 JHAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)N1 1857572372 WXPFAKWJZXQMPR-MRXNPFEDSA-N 483.800 3.953 0 1 JHAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccc(F)c(F)c3)on2)[C@H]1NC(C)=O 1857584307 OXSZBUFBBPCSAM-MDNUFGMLSA-N 477.508 3.571 0 1 JHAF CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(F)F)nc3)c12 1911574125 VCOWTHMNFNRFSD-UHFFFAOYSA-N 489.479 3.819 0 1 JHAF COC(=O)C[C@H]1[C@]2(C)C(=O)CC[C@@]3(C)C(=O)O[C@H]([C@@H]23)[C@H]2O[C@H]3C[C@@H](c4ccco4)C(C)=C3[C@]21C 2356597375 FCTJSJIYKJEZPX-JLGOVQAASA-N 468.546 3.967 0 1 JHAF CCN(CC)C(=O)C[C@@H]1c2[nH]c(=NCc3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356697030 FLHDASBWEYQBRX-KDBHYVLISA-N 485.694 3.851 0 1 JHAF COC(=O)[C@H](CC(C)C)N1Cc2nnn(Cc3ccc(C)cc3)c2-c2cc(F)ccc2S1(=O)=O 96019899 PSPILEFBLDFWMF-NRFANRHFSA-N 486.569 3.533 0 3 JHAF 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 11592924 NGGMYCMLYOUNGM-IGPQUPTBSA-N 458.551 3.915 0 1 JHAF CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2c(O)cc(O)c3c2[C@H](C4)[C@@](C)(CO)O3)O1 13373220 PVBNGNHYJPADFF-UOXLDJKESA-N 450.443 3.544 0 1 JHAF biogenic CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1 13674886 DNJSBDNZKQDHAG-UBFVSLLYSA-N 479.596 3.548 0 1 JHAF CC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 26262665 WNTSIEPLTIQXKX-DAFDQTNXSA-N 452.950 3.713 0 1 JHAF Cc1cc(C(=O)N[C@@H]2c3cc(-n4c(=O)c5c(C)onc5c5c(Cl)cccc54)ccc3C[C@H]2O)no1 27988433 RWXUAYIHZJBLNI-DENIHFKCSA-N 490.903 3.778 0 1 JHAF CCOC(=O)CONS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 28967179 IZRKRZBUNVDSKU-UHFFFAOYSA-N 483.468 3.640 0 1 JHAF CCCC(=O)c1c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c2c1OC(C)(C)[C@@H](O)C2 31495582 WZTNWSOEOKNXLK-KRWDZBQOSA-N 488.533 3.677 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C 82213321 MFUZKNSIVZYHSM-ZXXBEAPRSA-N 458.643 3.960 0 1 JHAF Nc1nc(C(Cl)(Cl)Cl)nc(C(Br)(Br)Br)n1 103196062 WOJNSJOVWRXYRC-UHFFFAOYSA-N 464.170 3.576 0 1 JHAF Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1 140381714 MQOWSXSGMALBJL-RLWLMLJZSA-N 495.522 3.696 0 1 JHAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cc(F)cc43)cccc21 143513715 UHZPZFHAXSAGIS-MRXNPFEDSA-N 452.408 3.947 0 1 JHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(NC(=O)N3Cc4ccncc4C3)cc1)C(=O)C2 166651921 QUSOXCIROGEZJQ-HOYKHHGWSA-N 468.579 3.766 0 1 JHAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c2c(n1CC(=O)O)CC(C)(C)NC2=O 205442977 UBFYVVDMEDFUDT-UHFFFAOYSA-N 484.549 3.508 0 1 JHAF O=C(COc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1)NCc1ccc(Cl)cc1 473113371 GLMONSBFQWPZMZ-UHFFFAOYSA-N 472.994 3.946 0 1 JHAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(O)nc(O)nc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056349 PKAPESNYUIKDLO-CYBMUJFWSA-N 462.293 3.636 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596565 WIZXKQQTVFZFSF-LVXARBLLSA-N 480.469 3.838 0 1 JHAF COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587767406 IWKHEYMWRNWPAZ-VATIQMLTSA-N 457.340 3.500 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(CN2CCN3CCC[C@@H]3C2)cc1 587869778 ONAWCWDJJROLEN-HXUWFJFHSA-N 485.510 3.941 0 1 JHAF CC(=O)Oc1cccc(CCC(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)c1OC(C)=O 653827764 ZBHDQXYNEICVEG-QHCPKHFHSA-N 494.496 3.902 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(CC3(CCN(C(C)=O)CC3)Oc3cc(O)ccc31)N(C)[C@H](C)C2 962635314 RIYISRNPLBRFJG-CRYYWNKWSA-N 466.578 3.693 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(CC(=O)N[C@H](C)C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678134 PLDFJVVVCAPNRQ-QKFKETGDSA-N 462.468 3.915 0 1 JHAF COc1cccc([C@@H]2Oc3c(ccc(OC)c3OC)C(=O)[C@]23N[C@H](C(=O)O)Cc2cccc(F)c23)c1 962905407 PPUQETBKJHRNDR-BYGVMDBSSA-N 493.487 3.662 0 1 JHAF O=C1c2cc(-c3ccnc(NC4CCNCC4)n3)ccc2CN1[C@@H](CO)c1cccc(Cl)c1 1857585059 REBALKOHWRNJJP-QHCPKHFHSA-N 463.969 3.650 0 1 JHAF C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2CN1)c1ccccc1 2356760199 KQYNNEFXSOOTEY-GTKZSKITSA-N 466.585 3.787 0 1 JHAF CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C 15936665 WBYOTMDLFSMNOV-ZHNFZGJGSA-N 470.909 3.819 0 3 JHAF NS(=O)(=O)c1ccc(CCNc2nn3c(-c4ccc(F)c(Cl)c4)cnc3s2)cc1 61903245 KJVNJPAGJZQFJF-UHFFFAOYSA-N 451.936 3.552 0 3 JHAF O=C(O)CCc1ccccc1C[C@@H]1OCO[C@@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1 606748 MWQOKLJIUWWZJC-GMAHTHKFSA-N 484.936 3.974 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c1 4055806 RFHFLZTZAFRYGK-LADGPHEKSA-N 469.969 3.959 0 1 JHAF COC(=O)c1ccc([C@@H](/C=C/[C@@H](C)C(=O)NCCN2CCCC2)NC(=O)OCc2ccccc2)cc1 8020994 IMAYAYIEWCZMPI-GQTPXRKQSA-N 493.604 3.845 0 1 JHAF COc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(OC)c1 13815765 AWBISQYKDUIJOK-UHFFFAOYSA-N 457.917 3.768 0 1 JHAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCO)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 14966434 NAJFOBIBNBUZAN-VWLOTQADSA-N 483.519 3.562 0 1 JHAF O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(C2=NCCN2)c1 28951775 QDDQDPRUOSGUNC-UHFFFAOYSA-N 451.433 3.617 0 1 JHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1 29125470 KAGIMYDFRQOWJK-QGZVFWFLSA-N 489.416 3.725 0 1 JHAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccccc2OC)nc2sccn12 29132692 LKADTWJGOPRQFA-UHFFFAOYSA-N 453.520 3.652 0 1 JHAF COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O 29401257 XPQNJJQQAZIHMI-FUPPJEDESA-N 458.946 3.524 0 1 JHAF NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(NC(=O)c3ccncc3Cl)cc1-2 38473454 QCGNEEDJSOTNTJ-UHFFFAOYSA-N 489.875 3.560 0 1 JHAF COc1cccc(CNC(=O)[C@H]2CCCN(C(=O)c3coc(-c4ccccc4C)n3)C2)c1OC 82069356 RTCWTQOSZMNDPP-IBGZPJMESA-N 463.534 3.836 0 1 JHAF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2)C[C@H]2C[C@@H]1C2(C)C 82132684 VFFYAGUIWCGPCJ-GNDPMSABSA-N 461.610 3.646 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1 82193721 UQBWBWLWOYQWHM-VWNXMTODSA-N 491.613 3.799 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82199245 DFBDICMKENXODG-IGKWTDBASA-N 483.584 3.561 0 1 JHAF C[C@@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 85997978 LCFUTECDUKUAFQ-XOVUKEAASA-N 470.562 3.522 0 1 JHAF CN1CCN(c2ccc(Nc3nc4c(Nc5ccccc5CS(C)(=O)=O)cccn4n3)cc2)CC1 96169686 NPWROWUKACYBAX-UHFFFAOYSA-N 491.621 3.513 0 1 JHAF Cc1ccc(NS(=O)(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1 96258540 WTGXYJCJZLRDEQ-OAQYLSRUSA-N 479.514 3.885 0 1 JHAF Cc1cc(-c2noc(-c3sc(C)c4c3CCC(C)(C)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103257887 JTLDWYUGGKDBBF-SFHVURJKSA-N 499.633 3.753 0 1 JHAF CC(C)(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1c1ccc(F)cc1 137060389 SITCPAPFERDVHF-MOPGFXCFSA-N 457.527 3.543 0 1 JHAF COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OCC1CCOCC1 141944348 PCWQSWRGRFNKTD-GOSISDBHSA-N 463.534 3.626 0 1 JHAF COc1cc(OCc2nc(N3CCOCC3)oc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 143240662 XIRJAYIXTVGZIP-UHFFFAOYSA-N 497.533 3.933 0 1 JHAF O=C1NCc2cc(-c3[nH]ncc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2N1 144016088 FFLHKLMVZHNSJD-UHFFFAOYSA-N 471.487 3.838 0 1 JHAF Cc1nc2ccccc2n1CC(=O)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 205456662 MPXZBKLCVKNLDM-UHFFFAOYSA-N 457.563 3.693 0 1 JHAF CC(C)NC(=O)[C@H]1CC[C@@H](n2c(N)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1 299854494 ZPVLZVCKZVORHH-TYKWCNGQSA-N 455.647 3.857 0 1 JHAF Cc1ncc(Cn2c(=O)c3cc(S(O)(O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)s1 584904922 CFFVPUNLEJMDHZ-UHFFFAOYSA-N 462.597 3.553 0 1 JHAF in-vitro COC(=O)c1ccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2n1 587130420 JXWMOALWTRQCDC-UHFFFAOYSA-N 450.405 3.962 0 1 JHAF N[C@H](Cc1ccc(I)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587184197 PXIYEKZELADGKO-MRVPVSSYSA-N 467.620 3.824 0 1 JHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1 587230984 KXUVGAZHOUKNCP-UHFFFAOYSA-N 452.408 3.668 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)O2 587390046 NMCZVYJXUDSQPP-UQBPGWFLSA-N 454.523 3.978 0 1 JHAF CCOC(=O)C[C@]1(c2ccccc2I)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426737 FLJRXXZSIDHYNB-QVKFZJNVSA-N 478.282 3.896 0 1 JHAF CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587547763 RPIKGCPYPPHYBJ-GCJKJVERSA-N 452.260 3.988 0 1 JHAF O=C(O)CC[C@@]1(c2ccc3c(c2)CCC(=O)N3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597723 VQRHLCKXEJTRHF-OZXSUGGESA-N 459.454 3.999 0 1 JHAF CCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2c1c(Br)cc1n[nH]cc12 587622756 GPOCQAKDHYDGDM-HNNXBMFYSA-N 461.360 3.904 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3n[nH]cc3Br)c(=O)c3ccccc23)c(O)c1 587665706 NVSVVRJPQVWKQA-UHFFFAOYSA-N 482.338 3.789 0 1 JHAF Cc1cnc(NCCN(C)C)nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O 653661731 UUGBZZQAHRXVBV-KRWDZBQOSA-N 461.566 3.818 0 1 JHAF COc1cc(Br)c([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1O 962621642 AHXYFPLAWJQYCZ-MEDUHNTESA-N 462.218 3.750 0 1 JHAF CNc1nc(N)c([C@@]2(c3ccc(C)cc3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)s1 962642817 RFLUOYZYJOJXMW-SZNDQCEHSA-N 478.496 3.865 0 1 JHAF COC(=O)N1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1 1772599997 DBYZYINLMCHTES-NOZRDPDXSA-N 454.590 3.552 0 1 JHAF C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4ccc(Cl)cc4)C(=O)NC3=O)c2)CC1 1857557811 MUFQZEAZWAMCGN-UHFFFAOYSA-N 489.881 3.761 0 1 JHAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cncc(Cl)c3)cnc21 1857586695 GYZGPNMPAXBNGH-UHFFFAOYSA-N 487.343 3.563 0 1 JHAF Cn1nc(-c2ccc(F)cc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)O)CCCC1 2356835656 KTSAHPUZIHHKPG-KSEOMHKRSA-N 482.600 3.945 0 1 JHAF Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H](C(=O)NCCCN2CCCC2=O)C1 6577733 XXSVGJLZKRTMFB-IBGZPJMESA-N 458.990 3.644 0 3 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1c1ccc(C)cc1 72137560 CYCBFQVCXWWOBS-IBGZPJMESA-N 450.354 3.993 0 3 JHAF COc1ccc(-n2nnnc2[C@@H](CCSC)N2CCN(C/C=C/c3ccccc3)CC2)cc1 95570072 ZJAPSSQUGOUOSJ-CCWPHWCFSA-N 464.639 3.796 0 3 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC 4417036 FHTXDUSHODAHNA-GAYOTOLSSA-N 494.632 3.808 0 1 JHAF Cc1ccnc(NCCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2cc(Cl)cc(Cl)c2)c1 13472614 ZXXBSSKQLMNDPX-SFHVURJKSA-N 481.380 3.727 0 1 JHAF C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2ccc(Cl)c(N)c2)=NO1 25975355 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CC1=C[C@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356506976 UGIHUWKDACYZBD-GVAUOCQISA-N 475.637 3.800 0 1 JHAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(S(=O)(=O)c2cccc(F)c2)CC[C@]1(C)O 2356614220 LMGXCQJNXKWJOM-VWPQPMDRSA-N 468.616 3.695 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61926231 PLGLWGFIODNBSV-HXUWFJFHSA-N 467.374 3.521 0 3 JHAF CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2 2909096 BQTWMRCLXFDSTO-UHFFFAOYSA-N 459.593 3.976 0 1 JHAF COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(NCCCN3CCOCC3)n2)c1 28530696 CSVKLVVCIQSTAA-UHFFFAOYSA-N 450.539 3.668 0 1 JHAF CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@H](O)c1ccoc1 28901529 WKTVTQHFAIYTTK-NRFANRHFSA-N 485.993 3.942 0 1 JHAF CC(=O)c1sc(NC(=O)N[C@@H]2CNCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C 28975182 MYZPVKYKKLUOPV-JAXLGGSGSA-N 487.645 3.848 0 1 JHAF CC(C)(C)NC(=O)NC1CCN(CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)CC1 29394988 OVNWFFMUVPDNBX-JWQCQUIFSA-N 495.643 3.540 0 1 JHAF 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495.645 3.649 0 1 JHAF CC(C)(O)CCc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175415 TZIRKHVPQGTDQO-UHFFFAOYSA-N 457.538 3.739 0 1 JHAF O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1CNC(=O)CNC(=O)CCCC1CCCCC1 100665016 FROYJQAZOBNQDJ-QJPBPOQWSA-N 462.631 3.964 0 1 JHAF CNC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2F)c1 114344641 GYEINYAKLFRDRF-JOCHJYFZSA-N 488.523 3.501 0 1 JHAF C[C@@H]1CN(Cc2c[nH]nc2-c2nc(C(F)(F)F)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1 115168955 PDDJJQYLALTMRN-LLVKDONJSA-N 459.398 3.943 0 1 JHAF CN1CCN(C(=O)c2ccc3c(c2)nc(O)c2cnn(C4CCOCC4)c23)C[C@H]1c1ccccc1 261081830 BUJBPFYWLQTLQW-DEOSSOPVSA-N 471.561 3.771 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299883630 RQWKTYWENAXINB-FQQGMQMYSA-N 473.932 3.707 0 1 JHAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cc(I)cnc2[nH]1 587041358 BKCHETFANKJGPE-LBPRGKRZSA-N 456.696 3.871 0 1 JHAF COC(=O)c1c(CC(=O)O)[nH]c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587345675 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CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 4127936 PDEJWNCWQTZRDJ-UEAAIXTMSA-N 497.661 3.745 0 1 JHAF O=C(Cc1ccccc1F)NC1CCN(Cc2ccc(I)cc2)CC1 13470637 PRODIGWKNWNSIR-UHFFFAOYSA-N 452.311 3.754 0 1 JHAF COc1cc(CCc2cccc(O)c2)c2c(c1)O[C@H](c1cc(OC)c(O)c(OC)c1)[C@H](O)C2 14697290 WDWBDTMIXFXVMO-QFQXNSOFSA-N 452.503 3.946 0 1 JHAF biogenic C[C@@H]1Cc2ccccc2N1C(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 20285277 MZILPAQDPCCFKS-CRICUBBOSA-N 475.570 3.569 0 1 JHAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccccn1 28635411 TYFUSMGPMCUVFH-RUZDIDTESA-N 493.615 3.931 0 1 JHAF NC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c21 45351750 UDFCLWFXSYGXAC-UHFFFAOYSA-N 490.775 3.572 0 1 JHAF O=c1c(C2CCCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1 66077396 AGNVZANKXXDAQI-UHFFFAOYSA-N 492.645 3.932 0 1 JHAF COc1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12 73222504 VSOBEWDEAFPUPX-UHFFFAOYSA-N 456.550 3.813 0 1 JHAF 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494.546 3.962 0 1 JHAF CC(C)(O)Cn1c(NC(=O)c2ccc3cc4n(c3c2)CC(C)(C)CNC4=O)nc2ccccc21 117692194 HJFAJVMKLDEYTF-UHFFFAOYSA-N 459.550 3.784 0 1 JHAF C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3n2C)CCN1C(=O)Cn1cccn1 143683852 NCSLFCCQXGPWFZ-CQSZACIVSA-N 489.527 3.649 0 1 JHAF CNC(=O)C1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1 147268594 MOFVMSMHQPUOAX-UHFFFAOYSA-N 457.640 3.637 0 1 JHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6C[C@@H](C)O[C@H](C)C6)ccc5[nH]4)c3N)ccc2[nH]1 149888006 NMNCNSNYQUWXHG-HUUCEWRRSA-N 497.559 3.601 0 1 JHAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(/C=C2\CN3[C@@H]4CC[C@@H]3[C@@H](C(=O)OC)[C@@H]2C4)cc1 169364595 XZUDZXKHJXQGMF-WYLGUTCHSA-N 488.628 3.765 0 1 JHAF O=S1(=O)CC[C@@H](Nc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1 169706633 QYKOXFSITMBUDO-MRXNPFEDSA-N 463.567 3.832 0 1 JHAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(CC5CC5)c4n3)nn2)CC1 169706721 HPSQCNGDSWWUNK-UHFFFAOYSA-N 461.549 3.593 0 1 JHAF O=c1nc(Nc2ccc(OC3CCCC3)c(Cl)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO 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CCNc1nc(NCCCNC(=O)c2cc(OC)c3ccccc3n2)nc2cc(OC)c(OC)cc12 82118644 QJEMCXWEUXYBQE-UHFFFAOYSA-N 490.564 3.868 0 1 JHAF CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCSC)OCC 82220434 OPKAMLQAZCVDBD-WOJBJXKFSA-N 492.619 3.688 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO 95904081 WNHGXKKZDAYJOK-UCLAIMLFSA-N 454.358 3.583 0 1 JHAF Cn1cncc1Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 96167408 CCNFKQIYKQOANC-UHFFFAOYSA-N 492.547 3.785 0 1 JHAF C[C@H]1C[C@@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@@H]1O 96177777 KBMHUTAUCXGKHT-WNJRMSEWSA-N 470.495 3.770 0 1 JHAF C[C@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 101337970 SPVBIVLOVRDUPG-HCCOPHJMSA-N 492.570 3.977 0 1 JHAF Cc1ccc(NC(=O)N2CCO[C@@H](CO)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144278799 UFLBJYGCWWASSV-JOCHJYFZSA-N 460.534 3.784 0 1 JHAF CN1CCC[C@@H](NC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)C1 205651487 LDSGNOMAOVAFAP-OAHLLOKOSA-N 464.961 3.579 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(C(F)(F)F)c3[nH]2)C(C)C)cc1 586933668 VUIAWOMVRARUSE-SFHVURJKSA-N 468.501 3.893 0 1 JHAF COc1ccc([C@@]2(CS(C)(=O)=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587361576 WBLCFTZREXHFID-LADGPHEKSA-N 456.491 3.839 0 1 JHAF O=C(O)[C@H]1C[C@]2(CN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587587690 OACYLLGIKBZISF-KAWPREARSA-N 475.453 3.588 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)N1 587837411 GSIRGPRYXKITLQ-BJRJRRTQSA-N 472.351 3.560 0 1 JHAF CCCCOC(=O)C1=C[C@@]2(CC(C)(C)O1)N[C@@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 962645098 UMABZSWQKHTBRZ-SZNDQCEHSA-N 457.445 3.806 0 1 JHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)c1ccc(O)nn1 962991360 UQILRXPXTDCJJQ-VWLOTQADSA-N 481.936 3.774 0 1 JHAF C[C@@]1(c2cnc3c(F)cccc3c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963670236 YSMYKSMCSXXMNO-IALVYGIMSA-N 499.542 3.751 0 1 JHAF C=CC(=O)N1CCC[C@@H]1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772652934 IFAFHAYKWFEZCA-NHCUHLMSSA-N 457.534 3.975 0 1 JHAF C[C@@H](O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857616175 NHZYLBMUIRAQBT-OAHLLOKOSA-N 454.552 3.987 0 1 JHAF CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)Nc4ccccc4C)ccc1c23 1857749626 HLWYVIYQTXBKAD-OAQYLSRUSA-N 463.559 3.920 0 1 JHAF COC(=O)NCCc1ccccc1C(=O)NCCc1ccccc1C(=O)NCCc1ccccc1 1857760659 ASTAXHOCCCUTOT-UHFFFAOYSA-N 473.573 3.530 0 1 JHAF 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 2356300670 LGZBVQKVXZUYSN-ZIMCRDRGSA-N 463.707 3.579 0 1 JHAF O=C1C[C@@H](c2ccccc2)N2CCCN(CCCCN(C(=O)C=Cc3ccccc3)CCCN1)C2 2356429007 GJBNASRDLZFSBX-MHZLTWQESA-N 474.649 3.925 0 1 JHAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NCCO)C[C@@H](c3ccc(Cl)c(F)c3)N12 2356603085 XGUFZHQNRYOPGP-RVMZHNTDSA-N 471.960 3.887 0 1 JHAF COc1ccc(CN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1 776172 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CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C[C@@H]2CCOC2=O)O1 27710008 CCEPRYZTAZQACP-OTMWHTAXSA-N 492.559 3.759 0 1 JHAF COc1ccc(N2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc4c(c3)OCO4)C2=O)cc1 28885141 JRXWLWNUSHLDTI-AJTFRIOCSA-N 481.508 3.795 0 1 JHAF CCc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1 71281100 HYUPDKUFQOTRII-UHFFFAOYSA-N 470.577 3.653 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 82180837 AROKEXHFENAADV-UNWVZKJWSA-N 486.657 3.713 0 1 JHAF COc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2C2CCCC2)c(OC)c1 82191305 ICWTYUBXIBBZKA-AWEZNQCLSA-N 451.527 3.516 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82198428 VORSAJGWPKMELE-FBKXZERKSA-N 494.632 3.605 0 1 JHAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1cccnc1SC 82198932 YEBCKLCNBYUVIS-ICSRJNTNSA-N 451.633 3.526 0 1 JHAF CCCn1cc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)Nc3cnc(C)cn3)cc2n1 95560698 SRIGNYPFWLBBRM-UHFFFAOYSA-N 465.535 3.993 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@H](C)N(C)C[C@H]1C 95688217 CVCHHDIHRAXKQN-SAHWJRBASA-N 457.546 3.514 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccccc2F)C[C@H]1C 95692231 BEBQDKOSRNKXPA-UZEJHQAJSA-N 471.573 3.790 0 1 JHAF COCc1cn([C@H]2C[C@@H]3O[C@@H](CO)CC[C@@H]3O[C@@H]2CCc2ccc(-c3ccc(OC)cc3)cc2)nn1 95868968 FXJPBQBFHDUEIR-VFHRMQJUSA-N 493.604 3.971 0 1 JHAF O=C(O)CCC/C=C/C[C@@H]1[C@@H]2CC[C@H](O2)[C@H]1CNC(=O)CNC(=O)CCCC1CCCCC1 100972070 FROYJQAZOBNQDJ-HKKMHQJKSA-N 462.631 3.964 0 1 JHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(O)cc3)CC2)C1 101441565 VJYPOQFOBLLZGR-NBEIKUQISA-N 475.511 3.668 0 1 JHAF CCCc1nc(-c2ccc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)cc2)co1 103301175 QIVGBICCAVBCCS-QHCPKHFHSA-N 460.467 3.693 0 1 JHAF O=C(C[C@H]1CCCO1)N1CCC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166680275 DKRIEHZTPOGQQC-PKTZIBPZSA-N 450.539 3.568 0 1 JHAF Cc1cc(C)cc(C(=O)O[C@@H]2C=C[C@H](n3ccc(=O)n(C(=O)c4cc(C)cc(C)c4)c3=O)C2)c1 169324100 HSEJXRRNAKGPEF-XZOQPEGZSA-N 458.514 3.659 0 1 JHAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@@H]1c1cccnc1OCCO 169695288 FOHBSWBGONDZEW-NHCUHLMSSA-N 462.502 3.601 0 1 JHAF CCn1c(=O)/c(=C2\Sc3ccc(C)cc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1 224692758 QVOBRUDJDAGDQV-WJTDDFOZSA-N 478.688 3.772 0 1 JHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@@H](C)N2CCOCC2)[C@H]1c1ccccc1 253781234 RZHSMCCXTHYKEM-YVOHCJEVSA-N 466.578 3.589 0 1 JHAF O=C(NCCc1ccn(-c2ccccc2)n1)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1 299822876 PJVRYNDSKFSXRV-UHFFFAOYSA-N 491.555 3.903 0 1 JHAF O=S(=O)(NCCc1nc2c(Br)ccc(Br)c2[nH]1)c1ccc(Cl)nc1 586943091 VGIBLVZKCRSCLE-UHFFFAOYSA-N 494.596 3.657 0 1 JHAF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1OC 586943933 JWXYBZOQAKAZEL-UHFFFAOYSA-N 471.560 3.608 0 1 JHAF FC(F)(F)c1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c(I)c1 587178738 JYLRWSZZOVRTIA-UHFFFAOYSA-N 456.169 3.829 0 1 JHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCN1CCOCC1 587597419 VCHBMXOUYSLSGV-SQHAQQRYSA-N 477.513 3.815 0 1 JHAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760218 JUAYOGAWVOSUGP-BDDWHMIVSA-N 473.342 3.839 0 1 JHAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1CCC2(CC1)OCCO2 1772596657 CWAHGMBCLDRHIJ-UHFFFAOYSA-N 458.559 3.950 0 1 JHAF Oc1nc([C@@H](c2ccccc2)N2CC(Oc3ccccc3)C2)nc2c1cnn2C1CCOCC1 1772644075 NKGAHWABZMSASJ-HSZRJFAPSA-N 457.534 3.736 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCC(N)CC3)cc21 1857587166 PXRQFEMOBSHEIC-UHFFFAOYSA-N 454.574 3.904 0 1 JHAF COC(=O)[C@@H](C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1 1857611113 YKNVOYAGOFZGGI-ZIAGYGMSSA-N 462.955 3.658 0 1 JHAF CCn1c2ccccc2c2cc(NC(=O)c3nccnc3C(=O)NCCCn3ccnc3)ccc21 1857758034 LELNONWRMHBMBF-UHFFFAOYSA-N 467.533 3.873 0 1 JHAF COc1cc([C@H]2Oc3ccc(CCCOC(C)=O)cc3[C@H]2COC(C)=O)ccc1OC(C)=O 2356647661 RPGAWEBIJRTSRG-PXDATVDWSA-N 456.491 3.897 0 1 JHAF 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JHAF Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F 43022802 YKIIZVSLIQDZGJ-UHFFFAOYSA-N 450.445 3.995 0 1 JHAF CS(=O)(=O)c1ccc(-c2noc(C3CCN(C(=O)N[C@@H]4C[C@H]4c4ccccc4)CC3)n2)cc1 43059730 PPZAIZWNHZKGPM-LEWJYISDSA-N 466.563 3.585 0 1 JHAF COc1c(N2CC[C@@H](C(C)(C)NCCF)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71296604 GARRLQVMZRGRSP-GFCCVEGCSA-N 478.565 3.963 0 1 JHAF COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cccc5O4)ccc3O[C@@H]2CO)ccc1O 71316096 ULLXWHUHJMBELZ-QUURXOELSA-N 450.443 3.686 0 1 JHAF COc1cc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2CCNC(C)=O)ccc1O 82184827 GNHYMDRVAHDMPR-UHFFFAOYSA-N 466.929 3.609 0 1 JHAF O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccc(Cl)cc2)nc1NC1CCCC1 95596541 MLEXRNRXGXYYQP-UHFFFAOYSA-N 471.005 3.839 0 1 JHAF O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2)NC1CCCCC1 95661205 CQIBVYHVEGTDTB-ASASOQJESA-N 471.598 3.538 0 1 JHAF CC(C)N1CC2(CN(Cc3cccc(F)c3)C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872330 MWSSDJUQLULYER-UHFFFAOYSA-N 474.536 3.971 0 1 JHAF 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CCOC(=O)c1ccc([C@@]2(c3ccc(Cl)nc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963522649 FZOQKQOFZAFSSP-DFBJGRDBSA-N 466.921 3.817 0 1 JHAF CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772597423 KQHDLVIYTKOARA-RHSMWYFYSA-N 452.477 3.547 0 1 JHAF CCOc1ccc2sc(S(C)(=O)=O)nc2c1S(=O)(=O)Nc1ccc(Br)cc1 1772631767 NISWGIRTBWXHKR-UHFFFAOYSA-N 491.410 3.662 0 1 JHAF CN[C@@H](C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)Cc2ccccc2)n1 1772638196 WYOZIYTYBAQHRF-KRWDZBQOSA-N 456.550 3.741 0 1 JHAF COCCS(=O)(=O)N1C[C@@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@H]2C1 1772646533 CVCMQDMRQOOAHZ-IRXDYDNUSA-N 482.581 3.630 0 1 JHAF Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@@H](c1ncc(CO)s1)C(C)(C)N 1857562314 SGMYZWYRYITHIO-INIZCTEOSA-N 453.490 3.561 0 1 JHAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@@H](c4cc(OC)c(OC)c(OC)c4)C3)cc2)ccn1 1857641140 LENMHIMQOFCUHS-HXUWFJFHSA-N 462.506 3.698 0 1 JHAF CCC(=O)OCC(=CCCC(=CCO)CO)CCC=C(CCC=C(C)CO)COC(=O)CC 2356287854 QSVKWTQRXDUZCO-UHFFFAOYSA-N 466.615 3.936 0 1 JHAF 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O=C(/C=C/c1cc(F)cc(F)c1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 1857604504 QOIJGPOICDOFJZ-BQYQJAHWSA-N 475.495 3.572 0 1 JHAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC4CCCC4)cc3)nc2N1C1CCCC1 1857629926 UZVJWQPORUUHRW-OAQYLSRUSA-N 498.653 3.945 0 1 JHAF COc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)c4ccccc4)cc3)[nH]c2c1 1857758812 POLQMXPADSZBNI-UHFFFAOYSA-N 464.499 3.630 0 1 JHAF COc1c2c(cc3oc4c(c(=O)c13)[C@H](c1ccc(NO)cc1)CC[C@H]4O)O[C@H](C(C)(C)O)C2 2356309747 KGDTUYMKJWQTLY-GMBSWORKSA-N 453.491 3.636 0 1 JHAF CCCN(C(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccc(OCC)cc1 8614255 IBBLGQFYHKZAPU-UHFFFAOYSA-N 462.550 3.903 0 3 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61927466 RQKBPQNOTTYBBV-SANMLTNESA-N 498.551 3.983 0 3 JHAF O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1 95567428 HZFOUIVPDLXHLE-SFTDATJTSA-N 475.923 3.530 0 3 JHAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccc2ccccc12 198622560 BXBQHEOHZKJIHR-LOSJGSFVSA-N 455.558 3.752 0 3 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 777029 KSWALGWBYGWMGF-GMAHTHKFSA-N 485.625 3.630 0 1 JHAF NCc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(C(=O)O)c2c34)c(CC(=O)O)c1 3811960 IEFCEOQWXAGOBM-ZDUSSCGKSA-N 455.898 3.664 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4042084 OWEBOGUBXYMJPL-FVEXOFTDSA-N 451.567 3.663 0 1 JHAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4080993 GGXVIUPWVLGNIK-SCTDOJESSA-N 489.572 3.711 0 1 JHAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCOCCO 4213596 SVAZNTPUAABKLL-UXHICEINSA-N 471.392 3.597 0 1 JHAF CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2cc(C(F)(F)F)ccc21 13450596 MFPBOAKXFBKYLA-PZJWPPBQSA-N 450.457 3.538 0 1 JHAF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)c2ccc3c(c2)OCO3)c1Br 13815632 GEBAVJXLKVTPEZ-UHFFFAOYSA-N 471.310 3.568 0 1 JHAF C[C@H](NC(=O)Cc1cccc(Br)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 28089804 ZJDLGUFEEBVKSF-JXFKEZNVSA-N 489.410 3.566 0 1 JHAF CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2F)cc1 36188973 JYHXGGZCWISCGV-UHFFFAOYSA-N 468.554 3.546 0 1 JHAF COc1ccc2ncc(F)c(CCN3CCC(CNCc4cccc5c4OCO5)CC3)c2n1 45202440 OLSPKRKEDYIPTK-UHFFFAOYSA-N 452.530 3.551 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82197092 FOYJOZGNSXYKDO-RQRPEMIDSA-N 464.606 3.810 0 1 JHAF Cn1ccnc1C(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 84631997 FIWNUCOOWSLZFX-UHFFFAOYSA-N 479.936 3.957 0 1 JHAF C/C=C(\C)C(=O)O[C@@H]1[C@@]2(C)[C@H](C)[C@H](OC(=O)/C=C\SC)CC[C@@H]2C[C@@]23OC(=O)[C@@H](C)[C@@]12O3 85675981 DDMWYCBISCBTIJ-KGZVKKKISA-N 464.580 3.767 0 1 JHAF in-man CCCCNC[C@@H](O)COc1ccc(C2=Cc3ccc(OC[C@H](O)CNCCCC)cc3OC2)cc1 95604979 MVMVGBHGWIXTEQ-CLJLJLNGSA-N 498.664 3.878 0 1 JHAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO 95678180 XCDRDXJNPKYISK-ZRCAFCQKSA-N 496.391 3.739 0 1 JHAF CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn([C@H]4CC[C@@H](OC)CC4)c3n2)cc1 101313235 ZDYYEIJLRMPBFE-TUFLPTIASA-N 491.596 3.742 0 1 JHAF Cc1ccc(NC(=O)CS(=O)(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1 169333327 MTWMWENEOINKQA-UHFFFAOYSA-N 464.906 3.937 0 1 JHAF COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1 204145262 PLBQTNASSCLIRL-UHFFFAOYSA-N 489.624 3.995 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3ccc(F)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216889933 WCGMEHSXDIGVLJ-CPUCHLNUSA-N 451.474 3.591 0 1 JHAF O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cccnc3)CC2)C1 253867359 YXXGTVBNVRVOKC-GLRZTSSQSA-N 472.515 3.915 0 1 JHAF c1cc(Nc2ncnn3cc(-c4ccc(-c5cnn(CCN6CCOCC6)c5)cc4)cc23)ccn1 299831865 ONXYEFWHYPQKRV-UHFFFAOYSA-N 466.549 3.731 0 1 JHAF COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)[C@H](C)C2)c1 299885648 VULASUMXBXOASS-CUQLHPEISA-N 454.611 3.733 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1 299886838 XWCBIWHNJMNPOS-CKRAUEQHSA-N 450.579 3.507 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(CCSCC(=O)Nc3ccc(C)cc3)[nH]c2c1 586971560 ZKZBASDGWIXZIM-UHFFFAOYSA-N 460.625 3.864 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4CSCN4C(=O)C(C)(C)C)[nH]c3c2)cc1 587041857 HAUZZMDXBCPHCL-IBGZPJMESA-N 474.608 3.992 0 1 JHAF CC[C@@H](c1nc2cc(I)cnc2[nH]1)n1cc(I)c(C)n1 587186068 ZLKZXSPDKSADMS-NSHDSACASA-N 493.090 3.671 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594199 MAGKICYNHGKHLC-HEQWUDFDSA-N 453.491 3.891 0 1 JHAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccc(N2CCOCC2)cc1 587623805 QABSKURWGMRXKL-UHFFFAOYSA-N 483.322 3.661 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 587841547 RCBOKLOWKYXWTQ-ZUOKHONESA-N 453.377 3.996 0 1 JHAF NC[C@H]1CC[C@@H](NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 653778066 MYLXBPBYSLWELK-RPNQKPKCSA-N 472.427 3.850 0 1 JHAF O=C(O)CCN1C(=O)[C@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c2ccc(F)cc21 962952442 HRKFGVNZLOSPKF-QHCPKHFHSA-N 478.442 3.561 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ccc(Br)nc1 963151104 RAPJFYJOOPIKBO-KPZWWZAWSA-N 454.346 3.811 0 1 JHAF COc1cc(C(F)(F)F)cc([C@H]2OC(=O)N(C(=O)NCc3cncc4cccnc34)[C@H]2C)n1 1772583304 FFFRBPPBENZZLF-VOJFVSQTSA-N 461.400 3.844 0 1 JHAF C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2nnc(-n3nccc3CNc3cccnc3)s2)CC1 1857619917 DCASIUSCLHNNMF-DYESRHJHSA-N 480.642 3.642 0 1 JHAF CN(C)CCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc(O)c2cccc(O)c2n1 1857771979 YHUBSZRUOFEVEE-HXUWFJFHSA-N 488.632 3.529 0 1 JHAF CC(C)[C@@](O)(CO)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356642785 URQOCKLOSGLGQT-DBQQNFLISA-N 466.703 3.744 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=CCNC(N)=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356856710 SCXHXMFSWFGCAM-UIFDUCBYSA-N 460.530 3.641 0 1 JHAF CC(C)(C)c1ccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)cc1 36388021 QFKZSGVXWPLDTO-NRAAZAKSSA-N 467.587 3.520 0 3 JHAF O=C(NCc1ccncc1)c1csc(N2CCN(Cc3cccc(C(F)(F)F)c3)C2=O)n1 206019914 LDMQBOQWVCGUQA-UHFFFAOYSA-N 461.469 3.929 0 3 JHAF CC(=O)OC(C)(C)[C@H]1CC[C@](C)([C@H](O)COc2ccc(CCNC(=O)c3ccccc3)cc2)O1 5850330 GFABGVSRKCKLKA-FKCDAAJZSA-N 469.578 3.678 0 1 JHAF in-vitro CCCCc1ccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 16042369 YFFWUDLNTSJFKM-TYBLODHISA-N 464.610 3.983 0 1 JHAF biogenic O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Sc2ccccc2)cc1 27518763 VOORVZQGMACJHE-NRFANRHFSA-N 453.541 3.607 0 1 JHAF C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1 28870330 LAQGPQNMQRFDIM-SFHVURJKSA-N 457.521 3.707 0 1 JHAF CC(=O)OCc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1 29409200 KFHFJFSHOSPKIS-UHFFFAOYSA-N 477.652 3.583 0 1 JHAF Cc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1 34717787 IACIAFCVQNZHDL-UHFFFAOYSA-N 491.610 3.561 0 1 JHAF CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CC 64548944 ZZLPOEOSQCFIAG-UHFFFAOYSA-N 451.523 3.754 0 1 JHAF CCNc1nc(N2CC[C@@H](NC(=O)CCc3ccc(F)cc3)C2)nc2cc(OC)c(OC)cc12 82119217 HTCARPNYBAIOAF-GOSISDBHSA-N 467.545 3.546 0 1 JHAF COc1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NCc3ccccc3)c2cc1OC 82126174 VDTMCALNHVZONW-UHFFFAOYSA-N 493.589 3.561 0 1 JHAF CC[C@@]1(C)C[C@H](OC(=O)CSc2n[nH]c(N)n2)[C@]2(C)CC[C@H](C)[C@]3(CCC(=O)[C@H]23)[C@H](C)[C@@H]1O 83920749 VUSKAKFAMMEXDX-NKDAOQTOSA-N 478.659 3.610 0 1 JHAF in-vitro CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1nccs1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95680989 YMXFMJSKABUNPZ-FGSXEWAUSA-N 488.654 3.888 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccccc1F)O2 95726487 BPFQPMHSEGKASF-UJVTXQAWSA-N 470.545 3.638 0 1 JHAF CCc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)cc1 114180984 FELBIVOFZGHFLR-LPHOPBHVSA-N 450.587 3.564 0 1 JHAF C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(C(F)(F)F)c2)C1 140533939 ZLTAGZKWUJRWLE-HKUYNNGSSA-N 450.549 3.875 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cnc(C(F)(F)F)c(OC)c1 146106359 RVCXOCAPGGZWQE-WMLDXEAASA-N 494.514 3.946 0 1 JHAF CC(C)[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccno2)c2n1CCOC2)c1ccc(F)cc1 146147447 PLKUBKQVLOWUKV-IVZQSRNASA-N 454.502 3.764 0 1 JHAF O=C(NCCn1ccc2ccccc21)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168498424 BTBQJDVHEWEVFA-PZXVYJQKSA-N 474.649 3.578 0 1 JHAF O=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1 169707422 YPFNPWQFJPOXGV-HNNXBMFYSA-N 494.420 3.971 0 1 JHAF COc1ccc2c(c1)c(NC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@@H]31)cn2C(N)=O 205054280 PJRHHGMZFALYJA-CWVNLOTRSA-N 499.930 3.680 0 1 JHAF CCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2ccccc2OC)c1 206818434 JYVYRGYQRWRUCU-UIOOFZCWSA-N 462.590 3.976 0 1 JHAF COCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2C3CC4CC(C3)CC2C4)cc1F 216243527 DDMUCCGHUUUTPB-UHFFFAOYSA-N 465.587 3.860 0 1 JHAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@@](/C=C/CCCc4ccccc4)(CO)C[C@H]4[C@@H](C2)N(C)CC[C@]314 254088599 OESAPSZYHHYFTL-TZUSQNRISA-N 475.629 3.893 0 1 JHAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cccc(I)c2[nH]1 587201760 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Cc1nc2ccc(C3(O)CCS(=O)(=O)CC3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2)[nH]1 1857578470 HUPYJTGZVSDOKD-CQSZACIVSA-N 479.524 3.948 0 1 JHAF O=C(CN1CCN(S(=O)(=O)C=Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl 1857621457 DLLRGIHLJHMNHI-UHFFFAOYSA-N 487.931 3.916 0 1 JHAF CO[C@H]1C[C@@H](C)Cc2cc(O)cc(c2)NC(=O)C(C)=CCC[C@@H](OC)[C@H](O)C(C)=C[C@H](C)[C@H]1O 2356506761 JUHXUUXMSBXUJZ-LRURJODYSA-N 475.626 3.974 0 1 JHAF O=Cc1ccc([C@H](C2CCCC2)[C@@H]2C[C@H](CN[C@@H]3CC[C@H](O)C34CCCC4)[C@]3(O)C[N@]23)cc1 2356676811 ZJWZLBREFXSBBT-MSNZMUDUSA-N 452.639 3.839 0 1 JHAF COC(=O)NC(=O)C[C@H]1C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21 606454 UJHSHZFGFJHVIJ-CQSZACIVSA-N 491.447 3.854 0 1 JHAF Cc1c(N2C(=O)CS(=O)(=O)[C@H]2c2cccc(Oc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 1661636 ARDRUFYZKSGRPW-SANMLTNESA-N 489.553 3.737 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4042023 RWMFDZUXFUHKNV-BEZYRKKYSA-N 451.567 3.663 0 1 JHAF COC(=O)[C@@H]1C[C@H](OC(=O)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 13648133 SMRGWTOAIPPICP-AZKXBNKQSA-N 460.523 3.636 0 1 JHAF CN(C[C@@H](C(=O)O)c1ccc2c(c1)OCC2)C(=O)CC[C@H]1CCc2cc3c(nc2C1)NCCC3 13860646 ZBPWDXMZTZUZSY-VGOFRKELSA-N 463.578 3.587 0 1 JHAF Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2C(=O)O)n1 15672517 NVSXKFGVBVTHQE-MZKRTTBSSA-N 456.546 3.758 0 1 JHAF biogenic CCc1cc(Nc2cc(=O)n(CCCCN3CCN(Cc4ccccc4)CC3)c(=O)[nH]2)ccc1C 22930246 APZSVJYVZHEMJV-UHFFFAOYSA-N 475.637 3.749 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)C4CCCCC4)C[C@H]2C(=O)N3)cc1 25195536 RMPSDSXMIKJREM-YKSBVNFPSA-N 461.562 3.984 0 1 JHAF biogenic O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 27518851 HRMWQQBRFJMAPM-NRFANRHFSA-N 471.918 3.902 0 1 JHAF CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(C)cc3)C2)cc(-c2nnnn2C)c1 28341491 MZMHIRSLXFMRFA-QFIPXVFZSA-N 461.614 3.824 0 1 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(F)c1 28455850 FDMRKLWHVRDHQQ-ZYRIPLEJSA-N 491.648 3.736 0 1 JHAF CC(C)N1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCc2ccccc21 28824272 LFTGCGDWACHEGE-HSZRJFAPSA-N 475.593 3.965 0 1 JHAF Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c2O)s1 29042788 FNROLTBSCSAOSQ-UHFFFAOYSA-N 478.555 3.595 0 1 JHAF O=C(O)C[C@H]1CC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21 29128587 RFSKOWNIHJBANN-GOSISDBHSA-N 483.528 3.918 0 1 JHAF CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(C5=CC[C@H]6OCCO[C@@H]6C5)ccc4c3=O)cn2)C1 36351609 MXYLYLDLHACXFI-YMVVMYQSSA-N 473.573 3.957 0 1 JHAF COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cncnc5)CC4)c3[nH]2)cc1 49037491 HOYPBPPHZUIAPR-UHFFFAOYSA-N 480.370 3.508 0 1 JHAF O=C(N[C@H](COCc1ccccc1)C(=O)OCCc1ccccn1)c1coc(-c2cccs2)n1 82086173 RLAPMDKHPGAYIW-OAQYLSRUSA-N 477.542 3.899 0 1 JHAF CC[C@H](COC)Nc1nc(NCCCCNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 82118485 CVPOEFMTPGCAOQ-QGZVFWFLSA-N 471.558 3.699 0 1 JHAF COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 82180728 TYNZQMIOUFZVGN-DEOSSOPVSA-N 499.652 3.840 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO 95675766 DFXHLBQSDWHRLL-RBDMOPTHSA-N 473.936 3.858 0 1 JHAF CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C 95678552 LMVCYSKFVOVAPA-UMEGOILYSA-N 467.610 3.761 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C 95687757 ISBKLIJQFOQEMX-YDIMBITNSA-N 481.593 3.682 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@H]1C 95688572 RENBNVSQSOQEFF-KHCICDEESA-N 487.641 3.948 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(-c3ccccc3)cc2C1=O 95702020 BCTCWMBRIVBIGV-HHJKRLRDSA-N 491.563 3.880 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@@H]34)cc2)c1 95873166 XMLJQETZAVMGAZ-IARZGTGTSA-N 489.660 3.997 0 1 JHAF CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)C2=CC(=O)O[C@@H](c4ccoc4)[C@]2(C)CC[C@@H]13 100778300 QUTATOGBENCRSS-SCNRRRPGSA-N 454.519 3.926 0 1 JHAF endogenous,in-man NC(=O)c1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1 169704675 MYTPDCLNXVIFHX-UHFFFAOYSA-N 454.412 3.846 0 1 JHAF CC(C)c1ccc(S(=O)(=O)N2CCCN(Cc3nc4c5c(cccc5n3)C(=O)N=N4)CC2)cc1 169710181 CEJYTEZRDQTKMR-UHFFFAOYSA-N 478.578 3.887 0 1 JHAF COc1c([C@H](C)n2ncc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1 206556601 KPNNLKLNEVRVPW-ZDUSSCGKSA-N 465.945 3.752 0 1 JHAF COc1cc(-c2nncn2C)ccc1Nc1ncc2c(C)cnc(NC[C@]3(C)CCOC3)c2n1 223686275 WCWLMZIIKHKQNB-DEOSSOPVSA-N 460.542 3.719 0 1 JHAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CN4CCC(O)CC4)CC3)cc12 226072614 WVSZDXZJJGEONZ-UHFFFAOYSA-N 466.557 3.540 0 1 JHAF C[C@H]([C@@H](O)c1ccccc1)N(C)CCCS(=O)(=O)NCCNc1cccc2ccccc12 299821845 KZYLYEHDFWJMTD-CJFMBICVSA-N 455.624 3.615 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299875804 DNEMHINEYMWPHR-IWVMGURDSA-N 452.551 3.996 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C 299886113 WPPZDSLQRQYILT-TUNNFDKTSA-N 477.671 3.507 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCCO5)cn3C2CC2)CC1 587172682 JZXZQAJCZHQCRT-UHFFFAOYSA-N 489.551 3.932 0 1 JHAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587766618 GXMBQAZBCDYUNB-VUCVNMQBSA-N 471.367 3.748 0 1 JHAF COc1cccc([C@]2(c3cccc(OC)c3OC)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)n1 962975576 MDZBKKQGAURCPL-FYSMJZIKSA-N 490.890 3.930 0 1 JHAF COC(=O)Cn1c(C)c([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c2ccccc21 963134077 CRWBFVONERRIAK-FXAWDEMLSA-N 485.562 3.915 0 1 JHAF CCS(=O)(=O)c1c(Cl)cccc1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963145228 NKKLSEQOCRKIQR-HUUCEWRRSA-N 486.999 3.926 0 1 JHAF O=C(O)[C@@H]1Cc2occc2[C@@H](c2cnn[nH]2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963187089 LJKCCLDDHYDTRE-GMAHTHKFSA-N 456.458 3.748 0 1 JHAF Cc1cccc(CC[C@]2(c3ccc(F)c(F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963223472 QSXNLRPPKMGRMD-WCYRKSIYSA-N 476.527 3.631 0 1 JHAF COC(=O)[C@@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)c1cccc(Br)c1CCN2C 963288848 GECLIIWVFAWSOL-NHCUHLMSSA-N 453.377 3.705 0 1 JHAF CCOC(=O)CCC[C@@]1(c2cccc(CN3CC=CC3)c2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963493474 WNDJSFZEESZKHR-CUBQBAPOSA-N 478.589 3.648 0 1 JHAF COc1cc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC(=O)Nc1cc(C)on1 963604893 FSJBCGRXPPUCIN-SXBQZSJRSA-N 467.522 3.650 0 1 JHAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cccc(C(F)(F)F)c2)C1 1772581461 GNIIYUSPEHLBIO-ZDUSSCGKSA-N 463.460 3.726 0 1 JHAF CC(=O)Oc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1 1772630752 PZZNKJORRULJFE-QGOAFFKASA-N 450.514 3.769 0 1 JHAF Cc1ncncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1 1772654987 SSVVEWYCECHMMO-MRXNPFEDSA-N 475.883 3.838 0 1 JHAF COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1COC(C)=O 1857580758 FXJYILAJSRERKQ-DYRZZGSRSA-N 477.598 3.902 0 1 JHAF CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1C3 1857754030 WBVYOHUPTWNRJD-FWEFFTEASA-N 486.561 3.641 0 1 JHAF O=C1NCS[C@H]1Cc1ccc(OCCn2nc(-c3ccccc3)c3ccccc3c2=O)cc1 1911572817 UTMFWEOVZHOTRL-QHCPKHFHSA-N 457.555 3.874 0 1 JHAF CC(C)[C@@H](C=C[C@@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356766455 HPXDXYOFJIABKU-FBOOVQNUSA-N 462.671 3.584 0 1 JHAF C[C@@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O 36382387 RKGOCBOQWDCIEU-KRWDZBQOSA-N 493.409 3.913 0 3 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)N[C@@]2(CC(C)C)C(=O)OC 61704716 AYZGASIDNYBCGZ-CBUXHAPBSA-N 494.588 3.594 0 3 JHAF O=C(OCc1cn([C@@H]2CN(C(=O)c3cccs3)[C@@H](c3ccccc3)C[C@H]2O)nn1)c1ccccc1 61923080 AMXVHKJXKDRPSZ-DNVJHFABSA-N 488.569 3.886 0 3 JHAF COc1ccc(CC(=O)N2CCN(C(=O)c3ccc4nc(C)n(C5CCCC5)c4c3)CC2)cc1 203474957 PKGKLFHYZWYWQL-UHFFFAOYSA-N 460.578 3.996 0 3 JHAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 772049 GJHOFYQZHZIWET-PZJWPPBQSA-N 466.340 3.673 0 1 JHAF NCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 1552006 SQJJYHFSTOCHPK-VWLOTQADSA-N 470.573 3.562 0 1 JHAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(F)cc2Cl)C1 4076845 GZOJXNZCBQCTFX-LRQRDZAKSA-N 464.324 3.961 0 1 JHAF C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCCC4)c(=O)c3c2)C1 9495393 CTHACLBIDQQHQM-CALCHBBNSA-N 459.612 3.647 0 1 JHAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccc(=O)n(C)c3)CCCC2)C(=O)O)cc1 13445298 FMKGFWRZZBCUCK-QHCPKHFHSA-N 474.557 3.685 0 1 JHAF O=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)Cc1ccccc1 28359238 NNXKXMCNCUQSSZ-QFIPXVFZSA-N 459.612 3.896 0 1 JHAF CC(C)(C)OC(=O)N[C@H]1CCN(CC(=O)N[C@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 29394712 KRHQOBKALSRNJX-XWGVYQGASA-N 482.600 3.577 0 1 JHAF COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)CC1 33989908 MTWNRUIQFUUTJU-UHFFFAOYSA-N 476.602 3.558 0 1 JHAF CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5s4)CC3)cc21 64513549 DCZMWLORAZFXKL-UHFFFAOYSA-N 477.590 3.973 0 1 JHAF O=C(NCc1ccc(F)cc1)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1 66098962 REXUUKCAGPTANY-DEOSSOPVSA-N 490.535 3.560 0 1 JHAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(I)cnc2C1 68247211 FQLRFLITEJDXOG-UHFFFAOYSA-N 455.605 3.816 0 1 JHAF COc1ccccc1CCNc1nc(N2CCC(CCO)CC2)nc2cc(OC)c(OC)cc12 82128742 OAVOKHOIJVEVAO-UHFFFAOYSA-N 466.582 3.909 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@H](CO)N3)c1 95878472 SGBKWQAGQMGIJJ-DDZLNHKNSA-N 499.567 3.774 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H]1CO2 95888916 SBSTUTGJGVEBLG-ZDUIBRFZSA-N 479.577 3.683 0 1 JHAF N#Cc1nc(C(=O)NC[C@H](C(=O)O)C2CC2)c(O)c2ccc(Oc3c(F)cccc3F)cc12 146698570 KWBGGTSHDPTZED-HNNXBMFYSA-N 453.401 3.723 0 1 JHAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2C[C@@H]1OC(=O)c1ccc(I)cc1 169350244 WETAZYPAWSGUOO-XAKZCVKDSA-N 496.341 3.876 0 1 JHAF Cn1cc(C(=O)c2cncc(NC(=O)Cc3cc(F)ccc3C(F)(F)F)c2)c2cncnc21 169707718 OLILMRXUNQYFIS-UHFFFAOYSA-N 457.387 3.933 0 1 JHAF CC(=O)Oc1cc(OC(C)=O)c2c(c1Cl)C[C@H](OC(C)=O)C=CCC[C@H]1O[C@@H]1C[C@@H](C)OC2=O 253652060 VULMAOHTGLWBHD-BYIJLXJXSA-N 494.924 3.718 0 1 JHAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(NC5CC5)c4c3)CC1)C2 261141044 NCDYXYMUUPULLH-UHFFFAOYSA-N 472.593 3.722 0 1 JHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cccc(I)c2[nH]1 587201759 CDFMRFNPYRFPNX-AWEZNQCLSA-N 465.247 3.610 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(I)cnn1[C@@H]1CCCCO1)O2 587385385 CUTLYHUBABUFEM-CVEARBPZSA-N 453.280 3.784 0 1 JHAF CCOC(=O)CCC(=O)NC[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573860 UTGQIDTZHSCRFH-BWKNWUBXSA-N 455.507 3.598 0 1 JHAF COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587758453 XFTBBXZEWJUJFI-PEBXRYMYSA-N 479.346 3.807 0 1 JHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587859338 VZWXQDPQOBHUBI-SBOBAANCSA-N 481.387 3.972 0 1 JHAF O=C(O)c1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c(Br)c1 962702902 SWKVSZDMTMJWIE-LSDHHAIUSA-N 462.193 3.994 0 1 JHAF COC(=O)CN1C=C[C@@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)c2cccc(C(F)(F)F)c21 963023704 KMWIYZQUAQCXNG-FATZIPQQSA-N 457.452 3.509 0 1 JHAF COc1ccc2c(c1OC)[C@@H](c1cccc(OCC(=O)O)c1)N(C(=O)c1ccccc1N)CC2 963143101 RAMWFNZEXFJDTN-XMMPIXPASA-N 462.502 3.537 0 1 JHAF Cc1cc(OC(F)F)cnc1C(=O)Nc1csc([C@]23CO[C@@H](C)C[C@H]2CSC(=N)N3)n1 1772616822 CHAGAOAUIITKPC-ADWYPQAOSA-N 469.539 3.592 0 1 JHAF N=C(N)NCCC[C@H](NC(=O)c1ccc([C@H](c2ccccc2)C2CCCCC2)s1)C(=O)O 1857533801 YWIWDKUPBIGREM-GHTZIAJQSA-N 456.612 3.907 0 1 JHAF CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1 1857568244 HRKFSHNFVAZOPN-UHFFFAOYSA-N 490.633 3.777 0 1 JHAF COc1cc(OC)c(-c2cn3cc(C4=CCNCC4)c(N4CCOCC4)cc3n2)cc1Cl 1857600362 HQBNGTOADSKWTC-UHFFFAOYSA-N 454.958 3.885 0 1 JHAF CNC(=O)CN1c2ccccc2[C@@H]2CCN(CCCC[C@@]34CCCc5cccc(c53)NC4=O)C[C@@H]21 1857639912 YTELFZRTMSTPBB-NKQQYQHASA-N 472.633 3.807 0 1 JHAF C[C@@H](C(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1 1857753688 WCTKEYVDQAIYKK-LJQANCHMSA-N 480.586 3.644 0 1 JHAF C[C@H](CCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356345416 QHLYWGFFZVVDPY-JUCACUKOSA-N 491.581 3.770 0 1 JHAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1Cl 95569181 GFALMVZBKXQPNJ-SFTDATJTSA-N 474.388 3.905 0 3 JHAF Cc1cc(N2CCN(CC(C)(C)O)C[C@H]2C)ccc1N1CCN(Cc2ccccc2)[C@H](C)C1 199271844 FYCVFJFLHAOSPV-DNQXCXABSA-N 450.671 3.987 0 3 JHAF CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 777771 KPHAOGHUYIMRME-NOZRDPDXSA-N 477.605 3.590 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4044560 UVIPWRXUAQESEC-MCOVPRHSSA-N 487.600 3.963 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1 4310288 XBWNXHFKTDPRAC-SQVLJLFZSA-N 458.942 3.869 0 1 JHAF CN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 13583080 PFRZLTOYSDPONB-DPULPPKLSA-N 487.685 3.939 0 1 JHAF CCCCc1nn([C@@H](C(=O)O)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832690 XSILPQTUKBRCSE-JOCHJYFZSA-N 475.553 3.565 0 1 JHAF COc1cccc(CNC(=O)[C@@H](CC(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 15957234 LSXRGXDYQMGUOD-QDPGVEIFSA-N 488.588 3.943 0 1 JHAF biogenic Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c(C)cc1CN 25967989 GJDJNBSHKVIDLY-XCZPVHLTSA-N 484.644 3.529 0 1 JHAF N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(CN)CC2)c2ccc(-c3ccccc3)cc2)c1 27756523 IYWXIPDHUOCHLM-WJLLHHSZSA-N 497.643 3.990 0 1 JHAF O=C1C[C@]2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(N2Cc3ccccc3S2)CC1 29245519 ULYILJGCAPRQBC-NDEPHWFRSA-N 490.673 3.855 0 1 JHAF CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1 43176083 CCAKTJSSELVUBW-UHFFFAOYSA-N 452.349 3.532 0 1 JHAF CC(C)[C@@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 44431737 UPQHDDLJIDVNJE-ASSCHCKJSA-N 462.671 3.870 0 1 JHAF CN(C)CCOc1ccc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cn1 68267346 ZXICMDMAQNXACL-UHFFFAOYSA-N 484.607 3.809 0 1 JHAF C[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82083579 RYUCCQFPLRODKL-SFHVURJKSA-N 463.607 3.786 0 1 JHAF CC(=O)NCCn1c(-c2cccnc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178860 RHFYKKUMPIAKGS-UHFFFAOYSA-N 455.444 3.655 0 1 JHAF COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)cn1 84703765 NLLYXEPGGVAVHY-INIZCTEOSA-N 474.439 3.612 0 1 JHAF COc1ccc(NC(=O)c2cccc(I)c2C(=O)NC(C)C)c(C)c1 103186485 SVKLCQPUCHRKDG-UHFFFAOYSA-N 452.292 3.999 0 1 JHAF O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccc(F)cc1 147712467 AVHWSQKJWQBOIR-TYKWCNGQSA-N 489.613 3.604 0 1 JHAF N#Cc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)cc1 149673957 NPPJCMNVYIHRBE-UHFFFAOYSA-N 477.480 3.589 0 1 JHAF O=S(=O)(CC(F)(F)F)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F 149991644 PWEHFDUGZVTNNL-UHFFFAOYSA-N 485.398 3.741 0 1 JHAF CO[C@]12C=C[C@]3(C[C@]14CCC(C)(C)[C@H]4O)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5 169304862 ZKAKTJKHXAIHBA-GGJGOZGWSA-N 463.618 3.944 0 1 JHAF O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1C(=O)C(=O)N(CC2CC2)[C@H]1c1cccc2c1OCO2 169693718 OFNVSJBKBVFZFZ-MOPGFXCFSA-N 475.328 3.517 0 1 JHAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1OCCO 169695296 ZFKJGMNNHWCJSO-LEWJYISDSA-N 464.543 3.680 0 1 JHAF COC(=O)[C@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@H]1N2CCCF 169983061 WKTKVCUYSLUEQU-MDQDYONHSA-N 468.201 3.701 0 1 JHAF COC1CCC2(CC1)Cc1ccc(-c3cncc(F)c3)cc1[C@]21N=C(N)N(CC(F)(F)F)C1=O 201243899 NAUYRCQHSZLSCN-RSMZPQPPSA-N 476.474 3.934 0 1 JHAF CCN(CC)CCn1cc(-c2ccc(F)c(C)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1 219734067 WQRREPRLHYMJEK-UHFFFAOYSA-N 476.604 3.967 0 1 JHAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](O)CC5)c4n3)nn2)CC1 261111397 ICCAISOYHHIMTC-WGSAOQKQSA-N 487.612 3.520 0 1 JHAF CS(=O)(=O)CCN[C@@H](O)c1ccc(-c2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3c2)o1 299853997 SOEPLYMBUVMPPH-QFIPXVFZSA-N 488.953 3.618 0 1 JHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299878533 JFVCNUYEGBPICI-UCLAIMLFSA-N 452.294 3.881 0 1 JHAF COc1cc(Br)cc(C=O)c1OCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586980610 YQEWDBSNGDDEPQ-UHFFFAOYSA-N 484.310 3.785 0 1 JHAF N=c1[nH]cc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)nc-2[nH]1 587121149 VDXMWGGSKNRJIL-UHFFFAOYSA-N 475.232 3.875 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(=O)O)cc4[nH]2)cn3C2CC2)CC1 587172679 JYOFXPAMJBMNNA-UHFFFAOYSA-N 475.524 3.859 0 1 JHAF CCOC(=O)Cc1ccc2nc(-c3cc(I)c(N)cc3OC)[nH]c2c1 587179244 SOUACTCEDHHZTH-UHFFFAOYSA-N 451.264 3.531 0 1 JHAF COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587761065 NXBLAZBEWDGBSA-QVQLBTGDSA-N 489.341 3.528 0 1 JHAF CC(=O)C[C@]1(CCN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587763399 YIPVAWIUHBSAGQ-NPMABZOXSA-N 473.342 3.983 0 1 JHAF Cc1cccc([C@]2(C(=O)c3ccc4ncnn4c3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587791755 GJUNPYLHAUXIFS-QKFKETGDSA-N 480.341 3.995 0 1 JHAF O=S1(=O)C[C@H]2CN(Cc3ccccc3)C[C@@H](C1)[C@]21NCCc2cc(-c3ccccc3)ccc21 962657792 DHXMQOBAUKOFGM-GEDMQLAQSA-N 458.627 3.871 0 1 JHAF Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(F)c4)c(F)c3)c2)cnn1C 1772601527 YCOOQEIHQLJOOK-HSZRJFAPSA-N 463.488 3.781 0 1 JHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCNC(=N)N)nc12 1857549934 RSVQGELPHGKSOU-UHFFFAOYSA-N 461.599 3.726 0 1 JHAF C[C@H](CCC(=O)NCC1CC1)[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 1857551392 DSPWFODKQSQMMO-OREYFAGCSA-N 461.687 3.890 0 1 JHAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NS(=O)(=O)C(F)(F)F)[nH]c3ccc(Cl)cc23)c1 1857581366 VSNGIWPWDFJYCP-UHFFFAOYSA-N 494.900 3.850 0 1 JHAF CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356430154 HRUJIYHHMYANHN-UDFOZVOOSA-N 450.660 3.704 0 1 JHAF CCCCC[C@@H]1CC=C(C)[C@H](O)C(C)(C)C(=O)[C@@H](C)C=C(C)[C@H]2C[C@@H](O)C[C@@](O)(CC(=O)O1)O2 2356689345 GEJXYOJDTGLZJE-HSJSEXEMSA-N 480.642 3.986 0 1 JHAF COc1ccc(CCN2C(=O)COc3ccccc3[C@@H]2C(=O)NCc2ccccc2)cc1OC 95600344 YTQYMMGMTWXWAS-AREMUKBSSA-N 460.530 3.525 0 3 JHAF COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccc(Cl)cc32)c1 13561018 VGSKFGCGPLNHJZ-RSXGOPAZSA-N 496.947 3.699 0 1 JHAF CCNC(=O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21 13601415 NZXDRBDVKHQYDO-INIZCTEOSA-N 451.267 3.520 0 1 JHAF O=C(O)C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2cccnc2)c1-c1ccc(F)cc1 13833942 CWAJYFDESKFQJM-IAGOWNOFSA-N 467.419 3.747 0 1 JHAF CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3csc(-c4cccnc4)n3)C2)cc1 13859877 DZXOBJYKYJVJJV-FQEVSTJZSA-N 450.564 3.681 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@H](C)CCc2ccccc2)C(=O)[C@]31C 15956186 MMPRKMGNJFBEBT-AYEUKFJJSA-N 488.588 3.738 0 1 JHAF biogenic N[C@H](CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 22930335 YNZMVOHVKCATSX-OAHLLOKOSA-N 466.221 3.552 0 1 JHAF COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4OC)CC3(C)C)CC2)c1 26161889 ZUBLBEFIRDAKJE-AREMUKBSSA-N 451.611 3.882 0 1 JHAF CN1C(=O)[C@@H](NC(=O)NCc2cccc(C(C)(C)O)c2)N=C(c2ccccc2)c2ccccc21 27431865 GOBVEHSYOKQBGJ-XMMPIXPASA-N 456.546 3.553 0 1 JHAF COC(=O)[C@H]1CCCN1Nc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12 28337478 CSFHWKUVGQGGNV-GOSISDBHSA-N 462.460 3.996 0 1 JHAF CCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 29131464 WNDQODUGHMFWNT-BYDLNXCSSA-N 462.539 3.838 0 1 JHAF in-vivo CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@H](O)[C@@H]2O 40862305 CNJVHHYFXJIZHZ-KUWBRRTOSA-N 456.491 3.584 0 1 JHAF biogenic CCNC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1 58568851 PCYFLHMWWBXNAU-UHFFFAOYSA-N 460.582 3.635 0 1 JHAF CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CC(=O)N1CCCC1 82065463 HTWUJXKSSMEQSZ-VXKWHMMOSA-N 473.614 3.584 0 1 JHAF O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccco2)cn1 95582671 PSZPVOPLKAIFPX-UHFFFAOYSA-N 463.544 3.662 0 1 JHAF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1)C(Nc1nc(Cl)nc(Cl)n1)=NC2 96172414 DUUNTIRCBOAONL-SWLSCSKDSA-N 458.353 3.659 0 1 JHAF O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CC(O)C1 103253642 JTRXGTLYGPZLRF-AWEZNQCLSA-N 473.892 3.542 0 1 JHAF O=C(NC[C@@]1(CC2CC2)[C@H]2CN(S(=O)(=O)c3ccccn3)C[C@H]21)c1ccc(Cl)cc1Cl 103260029 YRQKWAOPGHSFAO-OPMZPASUSA-N 480.417 3.855 0 1 JHAF CCN1CCC(N2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)cc5)c4n3)C2=O)CC1 141223645 CWSCECKBVHRWOE-HSZRJFAPSA-N 499.623 3.932 0 1 JHAF O=C(NC[C@H]1CCN(C(=O)c2ccccc2)C1)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 166230262 VGRGGRCAUNYFAE-LJQANCHMSA-N 469.545 3.521 0 1 JHAF CCC[C@@H](C)CN1CCC(c2cccc(C(N)=O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1 169328534 ODXRTQAPLPYVIW-HXUWFJFHSA-N 465.642 3.876 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C\c5ccc(Cl)cc5)[C@H](C2)N(C)CC[C@@]314 169692601 LCRBGGVXFPUISF-GCTMCZCDSA-N 478.976 3.539 0 1 JHAF CN1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)CC1 204753465 NDBYUIABOUQHTH-UHFFFAOYSA-N 459.529 3.993 0 1 JHAF O=C(N[C@@H](c1ccc(Cl)c(F)c1)c1ncno1)c1ccc2cnc(NC3CCOCC3)nc2c1 207545276 NZJLFOKNXMMVQD-FQEVSTJZSA-N 482.903 3.916 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3cccc(F)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1 216887003 MRDDLCBBDJHAQI-ZENOOKHLSA-N 451.474 3.591 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2c(F)cccc2Cl)C1 299887519 YZXUQXGNZMZYLE-MFMILTCTSA-N 464.324 3.961 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C(=N)N)cc3[nH]2)c1 586931282 ZWFSIYJKWIKGDB-UHFFFAOYSA-N 454.600 3.535 0 1 JHAF Cn1ncc(I)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571971 SUYGPRCPYRNBEA-HNAYVOBHSA-N 462.243 3.607 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)cc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599630 HBGNTEHLOWLVED-DHLKQENFSA-N 450.443 3.830 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(S(=O)(=O)N2CCCC2)cc1 587605290 CECZKVCJGRJPJA-URXFXBBRSA-N 451.500 3.880 0 1 JHAF O=C(CCCCCCCCc1cn(-c2ccc(N3CCOCC3)cc2)nn1)N=c1cc[nH]cc1 653702390 AVDUZHKHNOQHEV-UHFFFAOYSA-N 462.598 3.833 0 1 JHAF CC(C)CS(=O)(=O)n1ccc2c(-c3ccc4[nH]ccc4c3)cc(N3CCN(C)CC3)nc21 653848766 PRQQYPXIMIPIPH-UHFFFAOYSA-N 451.596 3.770 0 1 JHAF COc1cc2c(cc1OC)[C@@H](c1cc3c(cc1OCc1nc(C)no1)OCO3)N(C)[C@H](C)C2 962644432 YAOBINPYIFWYGW-OZAJXLCCSA-N 453.495 3.669 0 1 JHAF CCOC(=O)c1ccc([C@@]2(c3ccccc3OC)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963513161 ZHXXFPOBAFUAKO-CUNXSJBXSA-N 461.514 3.777 0 1 JHAF Cc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1C(=O)NCCN1CCOCC1 1857608804 LJJFRDYJWSRAOQ-UHFFFAOYSA-N 455.562 3.517 0 1 JHAF Fc1ccc(-n2cnc3c(NCc4nc5ccc(F)c(F)c5[nH]4)nc(N4CCOCC4)nc32)cc1F 1857760896 SSJLHMNCHRAXAI-UHFFFAOYSA-N 498.444 3.697 0 1 JHAF CC(=O)[C@@H]1CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356515307 JSEOJMNUDFVEQJ-JMUXLMBXSA-N 494.628 3.980 0 1 JHAF CC(=O)C[C@@H]1CC(=O)[C@H](O)CCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@]32C1=O 2356658205 JUCPANRNKTTWAB-CBHLGPNOSA-N 457.611 3.570 0 1 JHAF COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc3c(c2)OCO3)c(OC)c1 2971321 QIVGOYSRTFQHEX-UHFFFAOYSA-N 491.525 3.862 0 3 JHAF aggregator CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)CC1 3367932 LEHUMZYQWSCVKG-UHFFFAOYSA-N 470.422 3.985 0 3 JHAF O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc21 8680571 RBVGAZIZISJYPX-JOCHJYFZSA-N 457.555 3.714 0 3 JHAF O=C1c2ccccc2[C@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1CCc1c[nH]c2ccccc12 95569100 VPUVBKAHNDGMGQ-RUZDIDTESA-N 478.512 3.703 0 3 JHAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 2487515 HKEAWOXCWARRHY-NRFANRHFSA-N 470.639 3.644 0 1 JHAF COc1ccc(-n2nnnc2C(F)(F)F)cc1C1=C[C@@]2(CCCN[C@H]2c2ccccc2)OC1 13818506 FCYKYUUVWQMIMP-RBBKRZOGSA-N 457.456 3.967 0 1 JHAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@@H](c2ccc(O)c(OC)c2)[C@H](CO)O4)cc1O 14884949 BICMHQBPOYXGKM-UPVQGACJSA-N 478.453 3.762 0 1 JHAF biogenic CC[C@@H](C)C[C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1cccc(OC)c1)C(=O)OC(C)(C)C 26251378 AAKUIDMTYIZWAR-COPCDDAFSA-N 460.615 3.995 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CC[C@H]31 28770478 QDFOJWNWQBMVOL-ZUYVPRDGSA-N 454.014 3.685 0 1 JHAF C[C@@H](C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)N[C@@H]1CCc2ccccc21 28824887 HSUDJYJGWBMESB-HGMMTPDKSA-N 453.542 3.927 0 1 JHAF O=C(NN1CCCCC1)C1=NS(=O)(=O)N(C2CCCCC2)C(c2ccc(Br)cc2)=C1 28876204 PJSAKTAWEODTHU-UHFFFAOYSA-N 495.443 3.641 0 1 JHAF O=C(N[C@@H](CN1CCCC1)c1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 45300728 DCWFFAOCHUXWAD-XZOQPEGZSA-N 476.042 3.837 0 1 JHAF CC(=O)N1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1 45319108 ZEUZXAUGKPYBBW-UHFFFAOYSA-N 496.999 3.927 0 1 JHAF O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ncccc2c1 73274645 MANNSGFVVDJOHE-UHFFFAOYSA-N 459.015 3.769 0 1 JHAF CCCCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(CC)n1 82072520 QQZXXVLKSDCXBY-LJQANCHMSA-N 474.627 3.817 0 1 JHAF CCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CP(=O)(OCC)OCC 82197581 QODNUABONIYXCA-VXKWHMMOSA-N 482.558 3.788 0 1 JHAF COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)c1OC 82197603 XIZWTPWBEHOXEZ-PKTZIBPZSA-N 492.572 3.846 0 1 JHAF CC(C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95678555 LMVCYSKFVOVAPA-ZYLNGJIFSA-N 467.610 3.761 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccnc1)O2 95708925 YZQFNCBZUXVHJJ-SWYRRKHMSA-N 474.605 3.804 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95818356 PDVSHWLYUHGVFN-RHGYRFJNSA-N 498.599 3.692 0 1 JHAF O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)CN12 96168534 BGQYBFTWRQLWPH-HIFRSBDPSA-N 475.876 3.600 0 1 JHAF O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1 96905575 YDGAFTIKWNRPSI-UHFFFAOYSA-N 484.581 3.867 0 1 JHAF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ncco4)CC3)C2)c2cc(C(F)(F)F)ccc21 101448348 OLVCVHSCGPZHJB-CZIWCDLHSA-N 476.503 3.519 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccn3)CC2)C1 101657613 ZTXJUGRGUSXVNX-RUCARUNLSA-N 484.526 3.982 0 1 JHAF CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)NCCO)[C@@H](/C=C/[C@H](O)Cc2cc3ccccc3s2)[C@@H]1O 118260914 QVLDQALHAJMTPC-UBKOPOORSA-N 499.673 3.788 0 1 JHAF COC(=O)[C@@H]1C[C@H](O[C@@H]2CCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 169323844 ZENJJVXHAVZHMF-USQPTNGOSA-N 460.523 3.590 0 1 JHAF CC[C@H]1[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)CO)OC(=O)/C(OC)=C\C(C)=C/[C@@H](C)[C@H]1O 169371957 PTZSPTKHUQNZRB-RWSBERNUSA-N 494.669 3.945 0 1 JHAF O=C(NCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1)c1ccccc1 205712607 UDHOZACRAHXIGQ-UHFFFAOYSA-N 485.548 3.923 0 1 JHAF O=C(OCC1CCN(C[C@@H]2[C@H]3[C@@H]4C[C@H]2[C@@H](C(=O)O)[C@@H]43)CC1)c1c2n(c3ccccc13)CCCO2 299830104 MNFZOFZTYRFIRF-SQUNGPHKSA-N 464.562 3.505 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC 299885409 VLRQKQGNIMVXPX-VFSLUADLSA-N 488.968 3.877 0 1 JHAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 586936169 HTJSWRPIWHBSSQ-OAQYLSRUSA-N 463.003 3.724 0 1 JHAF COC(=O)c1cc(Cl)c2[nH]c(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc2c1 586943147 PDEAMXBFKQTDII-UHFFFAOYSA-N 462.742 3.831 0 1 JHAF CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587547765 RPIKGCPYPPHYBJ-XMSQKQJNSA-N 452.260 3.988 0 1 JHAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCc1nnnn1C 587582667 MVJQBXHOQQTFEE-RCZVLFRGSA-N 474.473 3.596 0 1 JHAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(N)=O 587694720 QHLAQUPPGUYFBS-YYSFKGJASA-N 457.727 3.738 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(I)cccc12 587736089 YSKANKYNHACZKK-QPFGOUBPSA-N 487.110 3.923 0 1 JHAF C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N1CCOc2c(F)cc(F)cc21 653852847 VOJWUCSPYMNKKM-OAHLLOKOSA-N 499.514 3.570 0 1 JHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3cn(-c4ccc(F)cc4Cl)nn3)N12 962656316 AEEBJNRILJGOFV-NZQKXSOJSA-N 451.889 3.796 0 1 JHAF COc1ccc([C@@]2(c3ccc(C4OCCO4)s3)NCCc3ccc(C(=O)N(C)C)cc32)c(OC)c1 962930614 YRUYFODSQIFDCD-HHHXNRCGSA-N 494.613 3.950 0 1 JHAF COc1cccc2cc3c(nc12)[C@@](CC(C)C)(c1c[nH]c(C(=O)NCCCN(C)C)c1)NCC3 963050999 DKIZDKLPUKIXGA-HHHXNRCGSA-N 463.626 3.688 0 1 JHAF CC[C@]1(c2ccc(Cl)cc2NC(=O)OC(C)(C)C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226924 YOKNHGYCTKQQGN-MHPIHPPYSA-N 499.999 3.822 0 1 JHAF CN1Cc2c(C3=CCN(CC(=O)N4CC(F)(F)C4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772593844 LTHLOZPTAOJDEJ-UHFFFAOYSA-N 467.495 3.885 0 1 JHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)C[C@H]1c1ccccc1 1772603250 MAHLSEWOQSXXNT-NRFANRHFSA-N 466.525 3.920 0 1 JHAF COc1cc(C2=NO[C@@H](CN3CCN(c4nsc5ccccc45)CC3)C2)cc(OC)c1OC 1772646068 KBIODSREJRZXNQ-QGZVFWFLSA-N 468.579 3.637 0 1 JHAF CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356298106 UFZOXQZLOJBNIC-JTAQYXEDSA-N 460.544 3.715 0 1 JHAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(C4CCNCC4)nc3[C@H](C)[C@H]2[C@H]1O 2356829568 IZSBGZNVYFKYGD-CEYPCIPSSA-N 477.740 3.875 0 1 JHAF CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 756318 WXCSSCBFLMJDDL-AVRDEDQJSA-N 452.599 3.810 0 1 JHAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccoc2)c1 4075432 PBGREWUQHBJXRN-ILBGXUMGSA-N 463.534 3.814 0 1 JHAF CNC(=O)CN1CCc2c(c3c(O)cc([C@H](C)CCCc4ccc(F)cc4)cc3oc2=O)C1 13455722 JSKOLLYLFSHEOS-MRXNPFEDSA-N 452.526 3.868 0 1 JHAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)Cn2cccc2C(=O)OC)cc1 13827998 GONUYIXKBIPRQU-UHFFFAOYSA-N 458.946 3.647 0 1 JHAF COc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc(C)c1C(=O)O 15266108 MWIVEDXGNCCAQA-UHFFFAOYSA-N 482.441 3.874 0 1 JHAF biogenic COc1ccc(Br)cc1[C@@H]1CCO[P@@](=O)(COCCn2cnc3c(N)ncnc32)O1 28974736 IWVWLMRPFIFHOT-JGVYIQDASA-N 498.274 3.525 0 1 JHAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)c2ccco2)CC1 34987762 PAVFNCDIFICMLQ-QGZVFWFLSA-N 468.529 3.603 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CCCN2C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)CC1 36248213 ZMBGSOLROXLEAB-POMLREGLSA-N 496.696 3.531 0 1 JHAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccncc2)CC1 40865676 FQJAUEHQJGVMRS-UHFFFAOYSA-N 470.422 3.892 0 1 JHAF O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1c(-c2ccccc2)no[n+]1[O-] 40891656 HNJJFOAMCSHSLO-UHFFFAOYSA-N 486.436 3.576 0 1 JHAF C#CCN(C)C(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553301 SUNXMVAVXSLRID-YMJLIAMPSA-N 458.649 3.769 0 1 JHAF biogenic CNC(=O)c1cnc(N2CCN([C@H]3CCN(Cc4ccc(Cl)cc4)[C@@H](C)C3)CC2)c(Cl)c1 45254744 JFLKYMMSUKNRQT-UWJYYQICSA-N 476.452 3.923 0 1 JHAF CN(C)CCNC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCCC2 58660788 UXUSFGHVYPKOKQ-UHFFFAOYSA-N 497.587 3.651 0 1 JHAF in-vitro COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccccc5Cl)CC4)nn3)c2c1 71281126 JXYMOXZFNDHAML-UHFFFAOYSA-N 476.968 3.744 0 1 JHAF O=C(NC1CCCCC1)N1CCCc2cc(S(=O)(=O)N3C[C@@H](c4ccccc4)NC3=O)ccc21 72177128 FDTFYYCRNBGCHM-QFIPXVFZSA-N 482.606 3.937 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)OCC(=O)OCCCC)co2)cc1 82072250 GYUGNGODEXXMGK-UHFFFAOYSA-N 460.527 3.917 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=S)NC)CC1(CCCCC1)O2 82180875 UXYZJOOKMOJLPM-ONTIZHBOSA-N 489.682 3.699 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccccc1F 82214496 LTTPWHWWFKUHOI-SXWGWBSYSA-N 454.542 3.646 0 1 JHAF Nc1cccc(CN2C(=O)CN(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)c1 95564804 UDFSHNGUTVRNTR-UHFFFAOYSA-N 458.396 3.657 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O 95702386 DXOPJGHWGZXLLO-YZIHRLCOSA-N 495.645 3.649 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccncc1 95708809 CYSFTOBSFRBPOO-BBMQUSKASA-N 486.616 3.999 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95733087 BCONNRULZQNARA-HHJKRLRDSA-N 478.568 3.635 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CCN(Cc2ccccc2OC)CC1 95796727 NQEZVMQIEYGDLX-DEOSSOPVSA-N 477.605 3.625 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95868067 OXTPNGYEOOIGNP-RLSLOFABSA-N 482.625 3.826 0 1 JHAF COC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@@H]1C 95872765 LYNAFNWAMBCYIK-XLNZFTOWSA-N 493.604 3.901 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cccnc5)C[C@@H]34)cc2)c1 95873500 KXRXTXUVUAPZFH-ZGIBFIJWSA-N 484.644 3.875 0 1 JHAF O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2CCCC2)cc1 101039459 FEGPMHSMUKEYFZ-ZRZAMGCNSA-N 458.514 3.782 0 1 JHAF O=C1C[C@H](c2ccccc2Br)C(=O)N1CN1CCN(c2ccc(Cl)cc2)CC1 103009276 HIZRUBVJGACYHJ-GOSISDBHSA-N 462.775 3.725 0 1 JHAF Cn1c(N2CCO[C@@H](c3ccc(Nc4ccccn4)cc3)C2)nc(-c2ccncc2F)cc1=O 113089274 BUNWAZPHJATKQC-JOCHJYFZSA-N 458.497 3.698 0 1 JHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cc(F)cc(Cl)c1 142483819 SOOSENKMEUSKKZ-GOTSBHOMSA-N 467.006 3.787 0 1 JHAF CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12 203800894 FBDDEHMESDDCAC-SANMLTNESA-N 471.492 3.613 0 1 JHAF Cc1ccc(CN(CCc2ccccc2)C(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@@H]2C)s1 207500789 LJCQHQQTQFXWOO-WPWBMXPQSA-N 462.619 3.836 0 1 JHAF O=C(c1ccc(Cl)cc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-c2ncccn2)ccc1F 222126644 NNBZSPNSBCOMJO-LJQANCHMSA-N 478.915 3.601 0 1 JHAF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 299879509 KUGQTMGAYFMDKB-RVCNYPJRSA-N 472.494 3.546 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OC(C)C)cc3[nH]2)C(C)C)cc1 586932906 LHBCZOPGBAGVPY-JOCHJYFZSA-N 458.584 3.662 0 1 JHAF CN1CCN(c2ccc3nc(-c4sccc4S(=O)(=O)NCc4cccs4)[nH]c3c2)CC1 586946918 VTZIAXRHHSMHNZ-UHFFFAOYSA-N 473.649 3.583 0 1 JHAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1OC 587058385 UUTVKWSARMYGSJ-UHFFFAOYSA-N 459.293 3.960 0 1 JHAF COCCN1C(=O)CC[C@H](c2nc3cc4c(cc3[nH]2)OCC(=O)N4)[C@H]1c1ccccc1Cl 587062599 HIHDEASCVFMLQI-RCDICMHDSA-N 454.914 3.641 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)cc(O)cc2O[C@]1(O)Cc1ccc(O)cc1 587485200 UALONDSAKUVCCQ-CLJLJLNGSA-N 464.470 3.646 0 1 JHAF Cc1c(Br)c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nn1C 587653762 KKHYSRBTEDLOPO-UHFFFAOYSA-N 459.250 3.835 0 1 JHAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCN1CCOCC1 587774076 MFCQWMLHSNLJFO-CMJOXMDJSA-N 479.390 3.931 0 1 JHAF O=C(c1ccccc1)c1cc(-c2nn[nH]n2)ccc1N1CCN(C(=O)CC2CCCCC2)CC1 621476062 BWIQTKCZKOLCQM-UHFFFAOYSA-N 458.566 3.717 0 1 JHAF CCOC(=O)[C@@]1(c2ccc(C3OCCCO3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962729051 GHUVMSFEAXGIGZ-XXBNENTESA-N 463.452 3.575 0 1 JHAF Cc1c(O)ccc2c1[C@@](CC(C)C)(c1c[nH]c(C(=O)NCc3ccccc3)c1)N[C@H](C(=O)O)C2 963511032 RPODEEDVNFZFQB-WXVAWEFUSA-N 461.562 3.847 0 1 JHAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12CCc1c2[nH]c2ccc(F)cc12 963686573 LMWQFIWKUBJZBP-PEGYQXGSSA-N 499.542 3.610 0 1 JHAF CCC(=O)Nc1cc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)nc3)ncnc2cc1OC 1772571188 DIYFLUKUTVHJCO-UHFFFAOYSA-N 478.534 3.926 0 1 JHAF Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(-c3nc(=O)o[nH]3)nc2)sc2ccccc12 1772640396 WQRHAVRPEYZBGI-UHFFFAOYSA-N 456.549 3.943 0 1 JHAF COc1ccc([C@H](N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2nnnn2Cc2ccccc2)cc1 1857551247 QHQONSWGWOTUPC-DQEYMECFSA-N 482.544 3.586 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)C(F)F)cc21 1857578110 WNOVEJMKPBZRLF-QFIPXVFZSA-N 465.500 3.696 0 1 JHAF Brc1ccc(Cn2c(Br)nnc2SCc2nn[nH]n2)c2ccccc12 1857604193 RBJOSACTQMOCBV-UHFFFAOYSA-N 481.177 3.810 0 1 JHAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ncccc3F)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 1857763859 BXSISKNBLHYUFR-RNAPXVLBSA-N 494.475 3.760 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccccc2)CCCC1 61926464 FYIUEPPXCACGOI-HXUWFJFHSA-N 467.012 3.709 0 3 JHAF O=C(c1cccs1)N1CCC[C@H](c2nc3n(Cc4c(Cl)cccc4Cl)[nH]nc-3c(=O)n2)C1 103984132 ZJLDYUPNGICUTL-LBPRGKRZSA-N 489.388 3.903 0 3 JHAF COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)NCc1ccccc1 203456106 OQHNMCXWYBPGMI-FIPFOOKPSA-N 476.573 3.977 0 3 JHAF Cc1[nH]c2ccccc2c1CCN1CCC2(CC1)CC(=O)c1ccc(NS(C)(=O)=O)cc1O2 602037 MRBDOYSYHLKZAG-UHFFFAOYSA-N 467.591 3.890 0 1 JHAF CC[C@@H](O)CNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)c(OC)c1OC 774054 CCPSRZFLIVPPNQ-OAHLLOKOSA-N 456.495 3.544 0 1 JHAF Cc1c(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c1oc(=O)c1ccccc12 15955454 KPSVCBXPHRRKCB-JOCHJYFZSA-N 470.481 3.927 0 1 JHAF biogenic O=C1CC[C@@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 27629866 OMVAUXCXIPKTJF-DEOSSOPVSA-N 466.453 3.670 0 1 JHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1 36351829 FPVGIMJAYIADNO-UHFFFAOYSA-N 490.434 3.815 0 1 JHAF COc1ccccc1-c1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)o1 40879798 JPNQHZQWMSMCHP-ZDUSSCGKSA-N 486.454 3.580 0 1 JHAF CN1CCN(CCC(=O)N2CCC3(N(C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 40953838 NFCINAUOLPUYFV-MZPAMKPDSA-N 474.693 3.887 0 1 JHAF O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(Cc2ccccc2)CC1 40972391 MUWNWTRIOCVHAR-UHFFFAOYSA-N 452.558 3.862 0 1 JHAF COc1cc(Cc2cnc(N)nc2N)cc(OCCCc2cc(OCc3ccccc3)no2)c1OC 45167509 AJKGSCPLKRKQQB-UHFFFAOYSA-N 491.548 3.828 0 1 JHAF COc1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1 49088895 YITXETAYOLIYOM-UHFFFAOYSA-N 483.985 3.504 0 1 JHAF C[C@@H](C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1cccc2ccccc12 58582614 GBUOELUQEAHDHL-VGSWGCGISA-N 463.486 3.825 0 1 JHAF c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2[nH]ncc2c1 64512924 PDKQWKZLHGNIBX-UHFFFAOYSA-N 472.553 3.513 0 1 JHAF Cc1cc(C)nc(O[C@H](C(=O)O)C(COC(=O)CCCC(=O)O)(c2ccccc2)c2ccccc2)n1 72171895 ISAXECXKUOYCNQ-XMMPIXPASA-N 492.528 3.710 0 1 JHAF O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1CCCOP(=O)(Oc1ccccc1)Oc1ccccc1 72182867 CUYPPOIJGKBHRC-FXELSEDVSA-N 457.419 3.822 0 1 JHAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2csc(Nc3ccccc3)n2)c1OC 82085246 PTDAJWAWMFIWTN-IBGZPJMESA-N 466.563 3.825 0 1 JHAF CC(=O)c1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCc2cccc(F)c2)cc1 82190988 SDCJIRQALDMQRX-INIZCTEOSA-N 487.535 3.968 0 1 JHAF C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@@H]1C2(C)C 82197911 ZQLKTWMFWPEVKA-UWDBAGTPSA-N 490.648 3.896 0 1 JHAF COc1c2c(cc3oc4c(c(=O)c13)[C@H](c1ccc(NO)cc1)CC[C@@H]4O)O[C@H](C(C)(C)O)C2 85594458 KGDTUYMKJWQTLY-QOKNQOGYSA-N 453.491 3.636 0 1 JHAF biogenic,in-vitro Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)cc1Cl 95553279 GLEPWHYXHJDCBG-QFIPXVFZSA-N 481.811 3.515 0 1 JHAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1ccccc1C 95574824 PMLOLVBEQHAHND-UHFFFAOYSA-N 487.965 3.874 0 1 JHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95795397 UMFBOOTUKJSJFJ-JBRSBNLGSA-N 463.484 3.835 0 1 JHAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccncc2)O3)cc1 95849011 FHLHQYWBCPRHAK-UNVFRBQDSA-N 490.604 3.504 0 1 JHAF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2 95900134 FSHRXRVHKASUJS-YTAKYCMFSA-N 483.540 3.867 0 1 JHAF CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn([C@H]4CC[C@H](OC)CC4)c3n2)cc1 101313221 ZDYYEIJLRMPBFE-PLACYPQZSA-N 491.596 3.742 0 1 JHAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1cccc(F)c1 101396421 OJCXMVRJVNDHHZ-KCPYNUOSSA-N 462.565 3.931 0 1 JHAF COC(=O)c1cccc(NC(=O)COc2ccc(C34C[C@@H]5C[C@H](CC(C(N)=O)(C5)C3)C4)cc2)c1 101840113 BBCKAGNIWHVEIZ-IIBVMAJTSA-N 462.546 3.814 0 1 JHAF Cc1c(C(=O)Nc2ccccc2)[n+]([O-])c2cc(CN(C)C/C=C/c3ccccc3)ccc2[n+]1[O-] 102078919 WSKBXEGOCKYYJH-FMIVXFBMSA-N 454.530 3.813 0 1 JHAF COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCOCC1 169322403 VWMWJCYJXWZIIP-UHFFFAOYSA-N 454.918 3.561 0 1 JHAF NCC(F)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1 299824924 FBZNAHNJKSFRHV-UHFFFAOYSA-N 455.408 3.558 0 1 JHAF CCOC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586944742 VJNQNUPBAVRZLL-UHFFFAOYSA-N 455.561 3.989 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355588 YSWVFTNERKPWJP-RPLLCQBOSA-N 494.471 3.935 0 1 JHAF COC(=O)C(=O)C[C@]1(c2c(Cl)ccc(F)c2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424613 QBKLQZOWXDHCCH-FIKIJFGZSA-N 453.249 3.916 0 1 JHAF COc1cc2c3c(c1)O[C@](C)([C@H](O)[C@@H](c1ccccc1)[C@@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587451554 ICKWSETWVXJOAJ-SQPCNNNASA-N 484.504 3.764 0 1 JHAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1C[C@@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587453584 PETJUYJURUXSAF-LJMQDIGMSA-N 496.471 3.682 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCOc3ccc(C=O)cc3)[nH]c2c1 587566441 MQOYGTNNHNDESU-UHFFFAOYSA-N 451.504 3.806 0 1 JHAF COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587761064 NXBLAZBEWDGBSA-BSNNYGBQSA-N 489.341 3.528 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587767070 HYWPHEAETZBCGD-OIAISFKWSA-N 477.330 3.813 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)N1 587842616 VDHOWLDMOSSSDT-AOSWFRPUSA-N 497.430 3.843 0 1 JHAF NC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12NCCc1cc(-c3ccccc3)ccc12 962667824 MGSVECZKDXLGHE-VWLOTQADSA-N 478.474 3.992 0 1 JHAF C[C@]1(c2cnc3ccc(Cl)nn23)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962929176 RVQODXWNJZRDAT-MBSDFSHPSA-N 450.882 3.743 0 1 JHAF CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963134131 CTDOCPKLPVGSTQ-RBSFLKMASA-N 455.577 3.980 0 1 JHAF COc1ccc2c(c1OC)[C@@]1(CC(C)(C)CC(=O)[C@@H]1C(C)=O)N(C(=O)c1ccccc1N)CC2 963137120 HYGOZOTXRGDEDP-CUNXSJBXSA-N 464.562 3.774 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1cn(CCC(N)=O)c3ccccc13)N(C(=O)c1ccccc1N)CC2 963147402 XDZDPWNOCBKHMF-MHZLTWQESA-N 498.583 3.904 0 1 JHAF COc1cc2c(cc1OC)[C@]1(C=C(c3ccccc3)O2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963552103 OGVWDAZOEFZNIO-PPHZAIPVSA-N 459.498 3.994 0 1 JHAF Cn1cc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c2cc(F)ccc21 963699410 CCELSVOECVGRJQ-AYRHNUGRSA-N 487.531 3.520 0 1 JHAF O=C(NN1C(=O)CCS[C@H]1c1ccc(F)cc1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 1772604054 BYYBURQBTMHLHL-FQEVSTJZSA-N 465.428 3.995 0 1 JHAF Cc1c(N2C[C@@H]3CC[C@H](C2)O3)nc2n(c1=O)CC[C@@H](C(F)(F)F)N2CCCc1ccccc1 1772616506 MYMFJPIPASAFOC-ZCNNSNEGSA-N 462.516 3.693 0 1 JHAF NS(=O)(=O)c1ccc(Cc2cn(-c3nc([C@@H](O)C(F)(F)F)cs3)nc2-c2ccccc2)cc1 1772655287 REHXKWDKCDZMEA-LJQANCHMSA-N 494.520 3.830 0 1 JHAF COc1ncc(F)cc1C(=O)Nc1ccc(C)nc1N1CCN(Cc2ccc(F)cc2)CC1 1857618119 GTEVSSCBDVYQGC-UHFFFAOYSA-N 453.493 3.646 0 1 JHAF CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1 1911572248 ZBRBBDJXHBEGHX-QAQDUYKDSA-N 458.497 3.938 0 1 JHAF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](OC(C)=O)C[C@H]3OC[C@H]3[C@H]2C[C@@H]2C[C@@H](OC(C)=O)C(C)=C1C2(C)C 2356347068 AUWWFUOAWWTZSF-TZXKYBMUSA-N 462.583 3.979 0 1 JHAF COC(=O)C1=CCC[C@H]2[C@@](C)(CCC3=CC(=O)O[C@@H]3OC(C)=O)[C@@H](C)CC[C@]12COC(C)=O 2356493301 NRCPUYQCRMQAEF-BBGPLDTESA-N 462.539 3.634 0 1 JHAF Cc1cc(NC(=O)C2=CC3=N[C@H](c4ccco4)C[C@H](C(F)(F)F)N3N2)n(-c2ccccc2)n1 104038273 NJKIYAWETAOKML-MAUKXSAKSA-N 456.428 3.891 0 3 JHAF Cc1ccc(CCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 2928066 OPIHHVHRLKMWLT-UHFFFAOYSA-N 463.397 3.578 0 1 JHAF Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)N4C[C@@H](C)C[C@H](C)C4)n3n2)n1 2969197 PYHHORWXFKXDCL-IRXDYDNUSA-N 477.638 3.930 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4152952 YKYWMNVONDWXSJ-PDXXHEQOSA-N 498.576 3.623 0 1 JHAF C[C@@]12C(=O)N(c3ccccc3C(=O)NCc3ccccn3)C(=O)N1CCc1c2[nH]c2ccccc12 15954773 AMRUXLJDIASRHH-HHHXNRCGSA-N 465.513 3.733 0 1 JHAF biogenic CC(C)[C@H](C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 16032811 ZFAFNVNBKLMKCY-RLWLMLJZSA-N 462.525 3.684 0 1 JHAF biogenic O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccn3ccnc3c2)CC1 29055872 DNOZZHSLAHMXSN-UHFFFAOYSA-N 482.993 3.654 0 1 JHAF CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N/C=C\c1c[nH]c2ccccc12 29409706 UTJKZLHQWWNPPP-IGFNWVJDSA-N 474.605 3.875 0 1 JHAF CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 34847003 HLDLCJNGUUOFNO-QHPSEWNHSA-N 493.648 3.824 0 1 JHAF Cc1cc(N2CCC(O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 40934146 MFFQPYYPGSJIDM-JOCHJYFZSA-N 493.995 3.987 0 1 JHAF C[C@@H]1CN(CC2(c3cccnc3)CCC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 40951117 ZDTHFYADKAQRCA-GCJKJVERSA-N 497.583 3.668 0 1 JHAF CN1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCCc4ccccn4)c(F)c3)c2)CC1 45229692 ONGKLAPGDPYZNB-UHFFFAOYSA-N 482.625 3.593 0 1 JHAF O=C1OC[C@H](c2ccc(F)cn2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 68250269 CYVOZBOWLWUVSD-GOSISDBHSA-N 460.404 3.553 0 1 JHAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82128623 CMRVVTCBLFJYJM-GOSISDBHSA-N 469.973 3.670 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)C1CC1 95678709 GOHLAUSVLSRLLT-CEYNDMKZSA-N 450.579 3.580 0 1 JHAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCC1CCCCC1 95886104 IRGZUZMDJUXPRP-GSPCLOLRSA-N 494.032 3.568 0 1 JHAF CC(C)[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc(F)cc3F)n[nH]c2C1(C)C 114182309 YDILSUBLFSBNBA-OXJNMPFZSA-N 486.567 3.916 0 1 JHAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2N(C)Cc2ccccc2)C(C)C)ccc1OC 144015832 TUVMQXITBXPETH-LOSJGSFVSA-N 483.653 3.681 0 1 JHAF O=C(C[C@@H]1CCCO1)N1CCC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166680369 DKRIEHZTPOGQQC-XZOQPEGZSA-N 450.539 3.568 0 1 JHAF NC[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)C(=O)C[C@@H]1c1ccc(Cl)cc1Cl 169312795 GZFIMLBVDHGUID-CABZTGNLSA-N 459.259 3.545 0 1 JHAF Cc1ccc(CNC(=O)[C@H](CCN)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 169348752 SVCHNOJXGIGLPN-MHZLTWQESA-N 456.634 3.736 0 1 JHAF Cc1nc2ccccc2n1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707690 SANYXZOZHPKCME-UHFFFAOYSA-N 453.506 3.935 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4c5c(cccc5n3)C(=O)N=N4)CC2)cc1 169710180 YVKCXSKVIZDVJG-UHFFFAOYSA-N 478.578 3.671 0 1 JHAF C[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1 217744056 PFJYHTIJDQMDLF-FQEVSTJZSA-N 493.010 3.669 0 1 JHAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccnc(Cl)c3)cn2CCN2CCC2)CC1 218726570 DKRZLTGERJSUDX-UHFFFAOYSA-N 467.021 3.623 0 1 JHAF COc1ccc2c(c1)CC[C@H]1N=C(NC(=O)[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@H]21 253863842 JITQXERYAISVPC-PIYXRGFCSA-N 495.645 3.797 0 1 JHAF O=C(O)C1CCN(c2ccc(Nc3ncc(Br)c(NC[C@H]4CCCO4)n3)cc2)CC1 299852880 YTVLQFIOXVPBHU-QGZVFWFLSA-N 476.375 3.875 0 1 JHAF COc1ccc2cc([C@@H](C)c3nc4s/c(=C\c5ccc(OC(C)=O)cc5)c(=O)n4n3)ccc2c1 299860377 GODOVXVUGZVXIA-HQXWYHRWSA-N 471.538 3.938 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cccnc2Oc2ccccc2)C1 299882772 QHYYLEUEOFOAQV-BKULYWANSA-N 483.609 3.797 0 1 JHAF 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 504182043 HEAXKDZPAXOEMH-IZPMLSGDSA-N 455.595 3.735 0 1 JHAF biogenic CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3c(c4ccccc41)[C@H]1CN[C@H](O)[C@H]1c1c-3n2c2ccccc12 584904878 FJJCTPAMIAOFJX-VWKRKTLRSA-N 470.573 3.574 0 1 JHAF in-vitro COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(OCCN(C)C)cc2[nH]1 586956305 DZONVOSYFWPLPE-UHFFFAOYSA-N 492.601 3.930 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2c1 587162330 VNUUZISQYXMNER-UHFFFAOYSA-N 462.938 3.741 0 1 JHAF O=S(=O)(c1ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2c1)C(F)(F)F 587162547 WYPPWTQDHOHCKD-UHFFFAOYSA-N 459.812 3.956 0 1 JHAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587231753 PSHRJXJMKXRAJU-ZJUUUORDSA-N 460.170 3.519 0 1 JHAF Nc1nccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 587237859 OULUKORXKNCJKG-UHFFFAOYSA-N 455.518 4.085 0 1 JHAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(Br)cnc(Br)c3[nH]1)C2 587246180 DGWWQORAYILRFR-KRWDZBQOSA-N 452.150 3.834 0 1 JHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 587530714 DMOBLMDNAWHVNH-RUZDIDTESA-N 466.559 3.553 0 1 JHAF O=C(c1nc(-c2cn(-c3cccc(F)c3)nn2)no1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658878 UCTSMKYUSJTXNV-UHFFFAOYSA-N 497.421 3.661 0 1 JHAF O=C1[C@H]2C[C@H]2C(=O)N1C[C@@]1(c2ccc(F)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962646358 UNYZNFUUGLOOQX-CPBHOCDRSA-N 481.571 3.821 0 1 JHAF CC(C)(C)OC(=O)NC[C@@]1(c2ccc(O)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962773468 WNXCHQVGHNPXSE-GCJKJVERSA-N 450.457 3.806 0 1 JHAF Cc1ccc(Cn2cc([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)nn2)cc1 963190834 YBUASRHTKSEMRQ-IEBWSBKVSA-N 450.848 3.995 0 1 JHAF COc1c([C@@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccc(I)c1F 963228075 MWEBEQHIRQFUFJ-DYESRHJHSA-N 492.288 3.850 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(OC(F)(F)F)ccc5o4)C[C@@H]3C2)c1 1772584400 KSFWRTGGCRKLHJ-IYBDPMFKSA-N 498.465 3.824 0 1 JHAF CC1(C)OCCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C1=O 1772634605 LGBGHWVKSZPRCP-UHFFFAOYSA-N 485.470 3.546 0 1 JHAF CC(C)(C)c1ccc(CN(Cc2cc(NCC(=O)O)ccn2)S(=O)(=O)c2cccnc2)cc1 1857620682 HVCXALCBZUXASM-UHFFFAOYSA-N 468.579 3.662 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(C)cc2)C[C@@H]1OC 1857646294 LUOHYMXTGONBCD-GMAHTHKFSA-N 461.990 3.527 0 1 JHAF CC(=O)OCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccccc1 2356372213 ADXJNOCPGCJSMM-DQEYMECFSA-N 460.530 3.544 0 1 JHAF Cc1nc(-c2ccccc2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 2356863507 URHBCKZKKRNNAW-PCCBWWKXSA-N 450.583 3.637 0 1 JHAF COC(=O)c1cc2c(c3c4cc(C)ccc4n(S(=O)(=O)c4ccc(OC)cc4)c13)C(=O)N(C)C2 199732879 BUVMAPQSKGSFGL-UHFFFAOYSA-N 478.526 3.721 0 3 JHAF CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)NCCCCc1ccccc1 203466683 CDPUCQQDKPQVCX-CUNXSJBXSA-N 470.610 3.628 0 3 JHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cccc(OC)c1OC 791019 JHKQRSOKKPVANS-MDNMUHKOSA-N 458.599 3.853 0 1 JHAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055107 UEXBWGRKZGPSMN-CTNGQTDRSA-N 466.340 3.673 0 1 JHAF COc1cc2ncnc(N3CCN(C(=S)NCCc4ccc(Cl)cc4)CC3)c2cc1OC 13491522 MBDPWLVJVWZLFQ-UHFFFAOYSA-N 472.014 3.540 0 1 JHAF O[C@H](CSc1ncnc2nc[nH]c12)CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 22442963 OXJDZJMHDWKDKV-JTHBVZDNSA-N 495.052 3.867 0 1 JHAF CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(OC)cc3)C2)cc(-c2nnnn2C)c1 28332679 SDOBKOPYJINRGW-NRFANRHFSA-N 477.613 3.524 0 1 JHAF C[C@@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCN=C=S 29469651 WTZZZLTVUGGSLC-GKWJXBBOSA-N 493.666 3.739 0 1 JHAF O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCOCC1 33616194 FXNUARLTOBHOPM-LJQANCHMSA-N 477.352 3.650 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)CNC(=O)OCc2ccccc2)C1 82219168 CXJDANLOAGNXSB-CAOCKLPOSA-N 493.604 3.503 0 1 JHAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 95689423 BLKNSIVDUMMEFS-RNHFSVANSA-N 489.657 3.658 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@H](CO)N3)c1 95877672 MNZGFLZMTBDIFL-RXWNPYQGSA-N 469.585 3.974 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1 95891796 RGCSSNSWBKVHHN-FHZYATBESA-N 498.555 3.767 0 1 JHAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCC(n3c(O)nc4ccccc43)CC1)=N2 101761275 WMBHSTGNTKDURC-YTTGMZPUSA-N 455.540 3.554 0 1 JHAF CCOc1ccc(CCNC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1OC 167731319 DZWHNYOXEZTSEP-UHFFFAOYSA-N 461.562 3.619 0 1 JHAF CCC/C=C\C=C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 255280528 XIQPHOZUEKAYJG-HROWWDCQSA-N 496.644 3.835 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC(C)C)c(Br)cc3[nH]2)[C@H](C)O)cc1 586939979 YNZOXLBGYMSZTH-HXPMCKFVSA-N 498.399 3.522 0 1 JHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(OC)c(C)cc5[nH]4)nc3n2)cn1 587128454 NIVIBTXRFNQZDF-UHFFFAOYSA-N 452.469 3.924 0 1 JHAF Cc1nc2[nH]c([C@H](N)Cc3ccc(I)cc3)nc2cc1Br 587184444 TWXUEUMZQMIJGI-GFCCVEGCSA-N 457.113 3.876 0 1 JHAF CN(CCc1nc2cccc(S(N)(=O)=O)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194243 OXRXWNHONQUATG-UHFFFAOYSA-N 476.558 3.634 0 1 JHAF COc1ccc([C@]2(CNC(=O)CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587337664 OIGQYPRAAWLAJC-BDYUSTAISA-N 493.487 3.775 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)cc1)O2 587408085 DUFJNNWMZSCHDQ-VWLOTQADSA-N 480.542 3.635 0 1 JHAF O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660880 IHSVREQUCULYKF-UHFFFAOYSA-N 491.544 3.944 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNC(=O)c3[nH]c(Br)cc32)N1 587683897 PPIVBLZWWVNZGB-CQLKUDPESA-N 457.141 3.590 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587786981 ISPSIQHCMSKAPR-UHFFFAOYSA-N 498.513 3.941 0 1 JHAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(F)cnc5[nH]4)c3)CC2)CC1 618011766 BKUCXVVYASWAHH-UHFFFAOYSA-N 464.633 3.953 0 1 JHAF C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(O)cc1 653887154 VXGJGAFRYDZTOG-WJGLBBAVSA-N 457.592 3.804 0 1 JHAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@]23N[C@@H](C)Cc2c(OC)ccc(OC)c23)N1C(=O)OC(C)(C)C 963636133 PTZUBMVHLAHYKX-JINNRPKVSA-N 474.598 3.784 0 1 JHAF Cc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1 1772602918 YQLLGRMZSULRFQ-JOCHJYFZSA-N 450.514 3.531 0 1 JHAF CC(=O)N1CCC[C@H]1[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(Cl)c(F)c1 1772642708 INPIKHRXRRIOJM-VXKWHMMOSA-N 488.995 3.909 0 1 JHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C[C@H]5CCC[C@H]5C4)C3)cc2c1 1857577458 YOJOBVMGQQAKEK-ZDXQCDESSA-N 486.616 3.762 0 1 JHAF O=C(CN1C(=O)N[C@](c2ccc(Br)cc2)(C(F)(F)F)C1=O)c1ccc(F)cc1F 1857610511 VKRFHQNMGFCHQD-KRWDZBQOSA-N 477.183 3.920 0 1 JHAF CO[C@]12C(=O)N(C)C(=O)[C@]1(O)c1c([nH]c3cc(Cl)ccc13)-c1[nH]c3cc(Cl)ccc3c12 2356540817 AFSTYHWLXPLSTJ-FGZHOGPDSA-N 456.285 3.665 0 1 JHAF Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)c1 15942783 GEBJDFQGJPYZFA-MRXNPFEDSA-N 473.620 3.776 0 3 JHAF COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2 95603783 KKNQGXSFMBBUAC-CJAUYULYSA-N 454.523 3.853 0 3 JHAF CNC(=S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758649 LSUDFXUQAXJKPH-JOCHJYFZSA-N 485.625 3.949 0 1 JHAF O=C(Nc1cccc2ccccc12)N[C@H]1CCc2ccccc2N(CC(=O)N2CCCC2)C1=O 1534231 DAHZFFGRUGCMMZ-QHCPKHFHSA-N 456.546 3.932 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1OC 4036754 FZWZGMRHWTTXPL-GGAORHGYSA-N 461.518 3.703 0 1 JHAF O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 4177998 LZYULZVHNJNUPO-QXUMQBBKSA-N 481.302 3.711 0 1 JHAF CCN(CC)C1=NS(=O)(=O)C([C@@H]2CC(c3ccccc3C)=NO2)=C1c1ccc(OC)cc1 13648869 JSHVOWUVQXLYRZ-NRFANRHFSA-N 453.564 3.992 0 1 JHAF COc1cc([C@@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@H]2COC(C)=O)ccc1OC(C)=O 15169066 GZYBRZKGRORIHQ-BWKNWUBXSA-N 486.517 3.905 0 1 JHAF biogenic CN(C)C(=N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1 26188398 XNXMQITZOKVGFZ-UHFFFAOYSA-N 491.038 3.588 0 1 JHAF O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1CCCCC(c1ccccc1)c1ccccc1 26737132 PLTCUGUYCFUEDX-XMMPIXPASA-N 474.538 3.627 0 1 JHAF CCOc1cc(CN2CCC(NC(=O)c3cccc(S(C)(=O)=O)c3)CC2)ccc1Cl 28861881 WAQMOZNGKRFENV-UHFFFAOYSA-N 450.988 3.537 0 1 JHAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCCCCN 35033603 TVYZNVIXIMXUJQ-VWLOTQADSA-N 476.706 3.785 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82198457 LPRLSCHTWTZLNN-DOAZHDKUSA-N 480.605 3.735 0 1 JHAF O=C(NCc1ccc(OCCC(F)(F)F)nc1)[C@H]1c2ccccc2C(=O)N1CCc1ccccn1 95553223 CLTDPAFURBFXKB-JOCHJYFZSA-N 484.478 3.864 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95711822 VMPLIRPQBLUWLP-ROPHGTDPSA-N 476.614 3.759 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O 95754645 DOOBYGIWRRWMMH-GOHWNWGWSA-N 485.669 3.696 0 1 JHAF CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC2CC2)c2ncnn12 96178223 MVDWFYKBGYIJIM-UHFFFAOYSA-N 482.544 3.855 0 1 JHAF CCCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1 100280076 CGNDQMLNRFPMHK-QZTJIDSGSA-N 482.514 3.776 0 1 JHAF O=C1N(c2ccccc2)c2ncn(CN3CCCC3)c(=O)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103201369 FNZIWDTUJXVCSG-FYYLOGMGSA-N 462.598 3.560 0 1 JHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104198498 QEUUCQWYVFHLNB-UKILVPOCSA-N 485.028 3.584 0 1 JHAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1cc(C)nn1C)CC2 143984642 RWNSDNRSWVWNMZ-UHFFFAOYSA-N 467.497 3.865 0 1 JHAF C/C(=C\c1csc(C)n1)[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC/C=C/[C@@H]1O 169369665 XHORAZNTIGWOJV-XYIXIUQVSA-N 493.666 3.847 0 1 JHAF Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)c2c1c(O)n(-c1ccc(Cl)cc1)c2O 169691124 USKZWWSUMSDQGM-NPMXOYFQSA-N 487.343 3.609 0 1 JHAF COc1ccccc1N1CC(=O)[C@@H](C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C1=O 169717322 IDSAYYPFSXFTJD-DEOSSOPVSA-N 482.533 3.670 0 1 JHAF COC(=O)C[C@@H]1c2ccccc2C2=C(C[C@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC 195446959 GKDCPXQLSLEVQI-PCDFTMEQSA-N 474.513 3.930 0 1 JHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@@H](c4ccccc4)C4(O)CCOCC4)ncc23)ccn1 261125625 KDECSGACQDJMEA-NRFANRHFSA-N 472.549 3.775 0 1 JHAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299877714 HTFYBEGJQBAACO-XKGZKEIXSA-N 491.331 3.778 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(F)cnc(Br)c2[nH]1 586936920 OEAQAYOTVPAVMP-LBPRGKRZSA-N 459.366 3.632 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(CSc4ncccc4C(=O)O)[nH]c3c2)cc1 586967957 HPBXHHXMNOOXOM-UHFFFAOYSA-N 470.532 3.758 0 1 JHAF CS(=O)(=O)c1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587006006 DYMZCJGAWBGKCH-UHFFFAOYSA-N 458.337 3.606 0 1 JHAF O=C(O)CCNC(=O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2O1 587331382 BAPSPUABDYXDNG-RPLLCQBOSA-N 489.455 3.653 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1c(N3C[C@H](C)O[C@H](C)C3)nc3ccc(C)cn3c1=O)CC2=O 587487292 WHSDQXMQXFBGJP-JKSBSHDWSA-N 477.561 3.981 0 1 JHAF C/C(=C\C(=O)O[C@H]1[C@@H]2[C@H](C)CC[C@H]2[C@]2(C)O[C@@]1(C(C)C)C[C@H]2NC(=O)CO)c1ccccc1 653894771 CPVQMRWZQHWZMH-YZUQTUOWSA-N 455.595 3.729 0 1 JHAF Cn1nnnc1COc1ccc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962649198 ZOCJDVYVRYTAHX-WNCULLNHSA-N 452.562 3.625 0 1 JHAF C[C@]1(CSc2nc3n[nH]cc3c(=O)n2-c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731216 QGMIEMPBPKOVAJ-WZONZLPQSA-N 499.518 3.762 0 1 JHAF Cc1ccc(S(=O)(=O)C2=C([C@@]3(C)c4c(F)cccc4C[C@@H]4CCCN43)CS(=O)(=O)C2)cc1 963101538 CYVODKNQXLICRN-UUOWRZLLSA-N 475.607 3.526 0 1 JHAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1c(Br)nnn1C 963853227 FTRCXNKOZRRBLV-CZUORRHYSA-N 465.348 3.612 0 1 JHAF CS(=O)(=O)[C@H]1CC[C@@H](c2cnc(N)c(-c3ccc(C(=O)NCc4ccccc4)c(F)c3)n2)CC1 1772654888 GALPQXQDIHMYCJ-IZAXUBKRSA-N 482.581 3.866 0 1 JHAF CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(F)c1F 1772657662 ZBVZGAUWEQCJTN-UHFFFAOYSA-N 492.534 3.715 0 1 JHAF COc1ccc2c(c1)C(=Cc1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)[nH]nc3c1)C(=O)N2 1857534163 TVRYEYSLCUPRPL-UHFFFAOYSA-N 466.545 3.878 0 1 JHAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)C4CCCC4)[C@@H]2C(=O)N3)cc1 2356307982 IEARPYGWXMDUKX-DNQXCXABSA-N 459.546 3.707 0 1 JHAF CC(=O)O[C@H]1[C@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c(Cl)c3cc(O)cc(C)c3c12 2356862220 UXXZSFFKIYEEMU-VAQLEPBLSA-N 494.883 3.909 0 1 JHAF COc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@@H]2COCCO2)c1 8716786 GICDZKSBCNHJTE-JOCHJYFZSA-N 451.523 3.603 0 3 JHAF O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1 13634645 MBHCRUNHIJAOFK-AZGAKELHSA-N 450.579 3.534 0 3 JHAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)NCc1ccc(C)o1 203455935 CFGZYVRTMUMOQD-CUNXSJBXSA-N 480.561 3.879 0 3 JHAF Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccnn1-c1ncc(C(F)(F)F)cc1Cl 4181280 SQGMGQWUCYQWBQ-UHFFFAOYSA-N 459.837 3.758 0 1 JHAF CC(=O)c1cccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)c1 13440646 LNGLXMMBHKJCTE-UHFFFAOYSA-N 471.966 3.796 0 1 JHAF CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccc(-c2ccccc2)cc1 13758454 LVHMFWCIUXCJTA-UHFFFAOYSA-N 456.498 3.891 0 1 JHAF O=C(NC(=O)c1ccc(I)cc1)Nc1cccc([C@H]2CN3CCSC3=N2)c1 29343805 JMJYTBFAXVPZDF-MRXNPFEDSA-N 492.342 3.713 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5cccc(O)c5n4)CC3)c2c1 34310044 VTONXJDVHFBPOK-SANMLTNESA-N 458.562 3.785 0 1 JHAF N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(CNC(=O)N5CCOCC5)ccc4O)c3O)cc2c1 34804698 BOUMHCYUMRQJGX-UHFFFAOYSA-N 485.544 3.739 0 1 JHAF O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)o1 35065558 SGNDVLKBECZULH-UHFFFAOYSA-N 481.940 3.872 0 1 JHAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C4CC4)n3)cc12)C(=O)O 43207007 HFOQNWMRADMEPV-IBGZPJMESA-N 455.492 3.901 0 1 JHAF COc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(CC(C)C)nn4CC(F)(F)F)C2)cc1OC 82196029 XUVOXNRCBQBHHK-UHFFFAOYSA-N 492.498 3.701 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198096 LRBYLMUENXXLIB-BHDDXSALSA-N 471.598 3.573 0 1 JHAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@H](C)CN3)cc1 82211928 PGKOQWDGHFRCPL-QGZVFWFLSA-N 470.529 3.597 0 1 JHAF Cc1cc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc1S(C)(=O)=O 95585936 SGNJKCSSNPJGSV-UHFFFAOYSA-N 461.543 3.977 0 1 JHAF C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2Cl)CCN1 95598493 HOTLFLYDODUURG-SFHVURJKSA-N 459.009 3.918 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccnc1)[C@H](C)CO2 95680536 VSGWLTALISGDKV-FHAGJXEFSA-N 497.640 3.619 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2 95703571 KNEFQEIUBZRATN-UNVFRBQDSA-N 490.604 3.504 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccncc5)cc4)[C@@H]3C2)c1 95875668 ZQUCATWKHBKHQP-OYUWMTPXSA-N 477.630 3.670 0 1 JHAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCc1cccs1 101035008 DCEPABMUFIIPTG-UHFFFAOYSA-N 451.529 3.572 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c[nH]nc3C3CC3)CC2)C1 103230962 BRWHZLLOCHLOME-UHFFFAOYSA-N 493.486 3.725 0 1 JHAF [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(OS(=O)(=O)O)cc3)o2)[C@H](C)O)c(C)c1Cl 146640368 ZHIJFNJDRSSNIV-APPDUMDISA-N 464.887 3.965 0 1 JHAF Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CCN1CC[C@@H](O)C1 169709025 DNYADMLAYDQAON-LJQANCHMSA-N 465.989 3.777 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC[Si](C)(C)C 195496709 FBOHVJOXVDWFTC-VWLOTQADSA-N 464.594 3.666 0 1 JHAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N)CC6)cc5c4)n3c2)cn1 204936736 RFBXKLIIPVQMDB-UHFFFAOYSA-N 456.579 3.757 0 1 JHAF N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncco3)ccc21 205732074 YPYJOKUOZJDCBF-UHFFFAOYSA-N 450.398 3.896 0 1 JHAF O=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(N2CCOCC2)cn1 473134388 BTDWHNTYSBQGOX-UHFFFAOYSA-N 478.618 3.524 0 1 JHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Br)c(C)nc4[nH]3)c2)o1 586922928 DUHLEAGZMIDNTM-UHFFFAOYSA-N 462.329 3.615 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 586938163 VGOQMZCLAZCWMM-IBGZPJMESA-N 499.662 3.708 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CSCN3C(=O)c3ccc(OCC)cc3)[nH]c2c1 587041568 YHSMRWXNIMBXCL-NRFANRHFSA-N 488.635 3.928 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599892 IQWNCIRINIQXHY-BKMJKUGQSA-N 462.454 3.780 0 1 JHAF COc1ccc(CN2C=C(C(=O)O)[C@]3(N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c3ccccc32)cc1 963524142 IXMZTXOZJBANAH-RBISFHTESA-N 486.524 3.540 0 1 JHAF O=C(c1cccc(C(F)(F)c2nnc(O)c3ccccc23)c1)N1CCn2c(nnc2C(F)(F)F)C1 1772642854 MIHHHOAUYFCQSC-UHFFFAOYSA-N 490.392 3.742 0 1 JHAF Cc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)cc1 1857583469 XSEUBZWQYZOGQS-UHFFFAOYSA-N 454.574 3.825 0 1 JHAF CCc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1 1857589721 ICVUJEPDWOIEFH-XMMPIXPASA-N 451.567 3.764 0 1 JHAF C[C@@H]1c2c[nH]nc2CN1C1=Nc2c(C(N)=O)cccc2[C@@H](NCc2c(F)cccc2C(F)(F)F)N1 1857757248 XQNAZXGWQSZGGO-FIKIJFGZSA-N 487.461 3.622 0 1 JHAF CCCC(=O)O[C@]1(C)CC[C@H](O)[C@](C)(O)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)CC[C@@](C)(OC(C)=O)[C@H]21 2356421578 NZZIMSYNSHSKMZ-HJLQSSPISA-N 468.631 3.772 0 1 JHAF CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=C[C@@H]3OC(C)(C)O[C@@H]3CC1)O[C@](O)([C@@H]1CSC(=O)N1)C2 2356695757 VMHRANMFBZFIPY-IKSFAPFRSA-N 495.638 3.824 0 1 JHAF COc1ccc(Cl)cc1Cn1c(C)c(C(=O)NCc2ccc3c(c2)OCCO3)sc1=O 61904980 ROYUAIOWJGUBKL-UHFFFAOYSA-N 460.939 3.630 0 3 JHAF COCCCN1CC(=O)N2C[C@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2129908 UEFKXNFQVAIIFW-KBMIEXCESA-N 496.405 3.998 0 1 JHAF biogenic CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4044149 ZKCRGRVCIBIWER-UPVQGACJSA-N 486.975 3.766 0 1 JHAF O=C([C@@H]1COc2cc(O)ccc2O1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13864773 OAUOYDXFKXWCPS-DEOSSOPVSA-N 466.484 3.744 0 1 JHAF CCN1CCN(/C=C2\N=C3CN=C(c4ccccc4F)c4cc(Cl)ccc4N3C2=O)CC1 39215749 LCBKGTTXCMJOJY-HKWRFOASSA-N 451.933 3.554 0 1 JHAF COc1cccc(-c2nc3c(-c4ccc(Cl)cc4)n[nH]c3c(=O)n2NC(=O)c2ccncc2)c1 49089301 BRXWVJOCSDSLKP-UHFFFAOYSA-N 472.892 3.895 0 1 JHAF Cc1ccc(NC(=O)c2cccc(F)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O 84652519 NXSHXRYCEDMQMB-UHFFFAOYSA-N 471.536 3.837 0 1 JHAF O=C(CNC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12)Nc1nc2ccccc2s1 95585108 DWKSUZZWWLDGJP-UHFFFAOYSA-N 473.489 3.503 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C 95687618 IMIQGXKVYPGKJV-CEYNDMKZSA-N 493.604 3.682 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95730740 DIUXSDCPAZQGFR-PKZJSCAISA-N 478.655 3.527 0 1 JHAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1 95869584 VEXUJKASBHBIDZ-VDKIKQQVSA-N 451.542 3.506 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100679211 WFTIMJFBFXGYJJ-AJIIZAQNSA-N 473.539 3.661 0 1 JHAF COc1cccc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 101380254 PANFBTSGFYMSRJ-RBISFHTESA-N 499.571 3.822 0 1 JHAF O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4cccc(Cl)c4)ccc3-c3nnn[nH]3)CC[C@H]2CN1 103279941 MYMGUJSCHKLGCB-WQDJSCAQSA-N 453.930 3.797 0 1 JHAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2cccc(F)c2)n1 113971874 OWQRDPCPQKJXGQ-IBGZPJMESA-N 463.556 3.702 0 1 JHAF NC(=O)c1cc(N2CCN(c3ncccn3)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114591992 KGYFJEIXFAXWHJ-UHFFFAOYSA-N 470.508 3.896 0 1 JHAF CN(C)CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 142986609 DBNGKIDFWNDJEI-UHFFFAOYSA-N 471.565 3.593 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5ncc6cnccc65)C4)cc23)ccn1 200838664 ZBVKHFCOVIVWFS-JIPXPUAJSA-N 481.560 3.782 0 1 JHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3nc(Br)c[nH]c-3n2)C[C@@H](C)O1 586968001 IOHHHYIMMSXIRE-TXEJJXNPSA-N 486.399 3.916 0 1 JHAF CCN1C(=O)c2cc(OC)cc(OC)c2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587336646 AHNPQRUBQYVOEY-AMGIVPHBSA-N 491.471 3.805 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599894 IQWNCIRINIQXHY-NVQXNPDNSA-N 462.454 3.780 0 1 JHAF Cc1ccc([C@]2(C[C@H](C(=O)O)n3cncn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587757677 HJPBGCRRRFQLSL-OTPBECDQSA-N 473.346 3.982 0 1 JHAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C[C@]32N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587837974 AMDWFWKDNGTWHY-KMZKHPOUSA-N 479.415 3.967 0 1 JHAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 618014091 FGABZAVGPSAKSA-IOLMAISTSA-N 485.588 3.666 0 1 JHAF Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4CNC(=O)CO4)cc3Cl)no2)cc(NC(C)C)n1 653771348 WRZAUKAJCCEUHI-CQSZACIVSA-N 475.908 3.614 0 1 JHAF Cc1ccnc2c1CCN[C@]2(c1cccc(CN2CCN(C)CC2)c1)c1cc(F)c(F)c(F)c1 963078789 ZIPSEAWDRFSXRD-HHHXNRCGSA-N 466.551 3.992 0 1 JHAF COc1ccc([C@@]2(CCc3cccc(Cl)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963209089 VQXARDHMSBQYIE-WCYRKSIYSA-N 490.991 3.706 0 1 JHAF CCOC(=O)[C@H](C(C)=O)[C@@]1(C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963930339 YTCUODIEARRQTR-MHECFPHRSA-N 485.972 3.812 0 1 JHAF COc1cc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](N2CCSC2)C4)cc(OC)c1 1857607536 GEOYUYBTJRDKQT-MRXNPFEDSA-N 457.621 3.582 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@H](NCc2ccc(OC(F)(F)F)cc2)C[C@H]1O 2356287098 CIMYALHJDWJWEK-JFJDKTSWSA-N 491.485 3.872 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1O 2356394741 HLGCVGKIHRVLCF-JFJDKTSWSA-N 475.486 3.992 0 1 JHAF C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 790546 ATXDVVWONZYVMN-PMWMKWCKSA-N 494.632 3.943 0 1 JHAF C[C@H]1CN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)C[C@H](C)O1 4048690 SBKQKEBXURNQSR-IRXDYDNUSA-N 499.999 3.834 0 1 JHAF COc1ccc([C@H]2Nc3ccccc3C(=O)N2CCO)cc1COc1ccc(NC(C)=O)cc1 13828654 BGORZFIKXRBCMW-VWLOTQADSA-N 461.518 3.791 0 1 JHAF Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)CN(C)C)c(C)c34)ccc2[nH]1 29134284 KEBVRVRICZAONR-CQSZACIVSA-N 455.490 3.631 0 1 JHAF O=C1Nc2cc(C(F)(F)F)ccc2[C@@]1(O)c1cc(Cl)cc(I)c1O 29243849 RRBKEGBAXMLERP-CQSZACIVSA-N 469.584 3.857 0 1 JHAF CCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(NC(=O)c4ccccc4)cccc23)CC1 36184934 JFSHHWXYMOFROK-UHFFFAOYSA-N 481.574 3.991 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5cc(F)c(F)cc5[nH]4)CC3)c2c1 45202708 UZCBCCDRSMJUOD-DEOSSOPVSA-N 467.520 3.686 0 1 JHAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CO1 49111698 VUCUGZSKBWVGSF-XIFUISQJSA-N 466.622 3.980 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2csc(CC(C)(C)C)n2)CC1 60326908 OVWZHAXEKGLFGE-RBUKOAKNSA-N 451.583 3.697 0 1 JHAF CC(=O)Oc1ccc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc1OC(C)=O 66259363 KRAGGWJQYBFOLV-OKHPUOTASA-N 492.480 3.982 0 1 JHAF CSCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 82220146 PJWOCZXJFNXGKX-QUCCMNQESA-N 465.685 3.853 0 1 JHAF Cc1cccc2cc(Cn3nc(-c4ccn[nH]4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12 88346114 KHNGNEXALFGUOY-UHFFFAOYSA-N 466.480 3.599 0 1 JHAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)O3)cc1 95702465 NOEIDSLQLOVSTP-IPVFLDMMSA-N 481.637 3.636 0 1 JHAF COC(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1 96170258 NEVDNSQAVPRRPN-UHFFFAOYSA-N 460.461 3.855 0 1 JHAF O=S(=O)(c1ccccc1)[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 139830381 UMUYRDRUHMCRAD-JOCHJYFZSA-N 471.586 3.681 0 1 JHAF CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2CC(C)=CC(=O)O2)O[C@@H]1C 146774453 CDYGVGCTHMNLJY-FLMQFJOVSA-N 459.583 3.947 0 1 JHAF O=S(=O)(NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCOCC1)CC2)C1CCC1 199682828 OALYMIOJDKUBHX-CLJLJLNGSA-N 454.636 3.632 0 1 JHAF CN1CCN(c2ccc(C(=O)Nc3sc(Nc4ccc5ncccc5c4)nc3C(N)=O)cc2)CC1 207279966 URYZPSPUFSZXIE-UHFFFAOYSA-N 487.589 3.538 0 1 JHAF COc1cc2[nH]c(=O)sc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NC(C)C)C3 225152050 UXYQIOZKDSAMBJ-NSHDSACASA-N 469.592 3.976 0 1 JHAF CCCc1ccc(-c2nc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)co2)cc1 299818860 ALDJYICSAXWYET-QHCPKHFHSA-N 460.467 3.693 0 1 JHAF Cc1c(Cl)ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586936105 NSTOZPMIHJUELG-GOSISDBHSA-N 485.997 3.639 0 1 JHAF O=S(=O)(NCCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)c1ccc(Cl)nc1 586942111 GVLITAHFMOTTSM-UHFFFAOYSA-N 483.697 3.914 0 1 JHAF COCCN1C(=O)CC[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@H]1c1ccccc1Cl 587063716 ZMYISBDEOSVOAM-MGPUTAFESA-N 463.943 3.557 0 1 JHAF CC1=C(c2ccc3nc([C@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c3c2)NNC(=O)C1 587171235 NENMGIZTHXYSOT-XMMPIXPASA-N 491.548 3.525 0 1 JHAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587341170 IQOMIQXNFUKAJU-GJZUVCINSA-N 496.491 3.899 0 1 JHAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1c(N)sc4c1CCS(=O)(=O)C4)[C@@H](C2)C3=O 587450445 GRMQFNUTTPHSNU-BVZFJXPGSA-N 481.595 3.809 0 1 JHAF CCOc1ccc(-c2nn(-c3ccc(-n4ccnc4)nn3)c(=O)c3ccccc23)cc1OCC 587669722 NBXSWLFIFNJRQI-UHFFFAOYSA-N 454.490 3.826 0 1 JHAF Cc1c(C(=O)C[C@]2(c3cnn(C)c3C)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587766811 XEPBIMVCWYLUAD-VERVWZFWSA-N 474.378 3.723 0 1 JHAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587769397 NLWHHLJOSRWTSQ-DMZKTXOQSA-N 474.330 3.592 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cc(OC)ccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587808922 RMLYIEGGBQSFSW-AMXDTQDGSA-N 480.330 3.515 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 587869273 FJRBTAAFAUPMKP-UHFFFAOYSA-N 494.495 3.836 0 1 JHAF NC(=O)N1CCc2sccc2[C@]1(c1ccc(CN2CCOCC2)cc1)c1cccc(F)c1 962699345 IVBGHFQEXATNGA-VWLOTQADSA-N 451.567 3.948 0 1 JHAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cc(I)ccc1Br)NCC2 962924551 KRQBVFQQASAWBQ-QGZVFWFLSA-N 485.163 3.991 0 1 JHAF CC1(C)OCC2(CO1)c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963009234 LQJHPMPEZQLLMY-LJQANCHMSA-N 454.910 3.951 0 1 JHAF COCC[C@H](NC(=O)OC(C)(C)C)[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963179597 MKHPHCFPTPDBPQ-ZENOOKHLSA-N 466.884 3.929 0 1 JHAF CCOC(=O)CCC[C@]1(c2ccc(OC)cc2OC)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963216946 ASNCCOFGHFPZMK-YIXXDRMTSA-N 478.545 3.828 0 1 JHAF CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1 1857612897 COACSKIIWJPOJL-DEOSSOPVSA-N 495.601 3.549 0 1 JHAF COc1cc2c(N3CCN(C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1 1857650593 XPZUMLBWGRQVBA-UHFFFAOYSA-N 482.673 3.634 0 1 JHAF Cc1nc([S@@](C)(=N)=O)ccc1-c1cc(N2CCOC[C@H]2C)nc2c(-c3cc[nH]n3)nccc12 1911574375 WEYDDJKJZQNJEX-GSLRCMBYSA-N 463.567 3.651 0 1 JHAF CC[C@H](O)[C@@H]1C[C@H](Cc2ccccc2)C[C@@H]2[C@@H]3C(=CCCN12)OC(=C1OC(=O)C(CO)=C1OC)[C@H]3C 2356321999 NGTUMELONWMGOS-RYFIYDMNSA-N 495.616 3.681 0 1 JHAF CC(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1 61926401 UROXJDYUTOMEQO-FQEVSTJZSA-N 455.001 3.564 0 3 JHAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2cc(OC)ccc2OC)C1 2493245 CTWMIIANUXZMGV-TUACAJSNSA-N 466.578 3.907 0 1 JHAF Cn1c(O)c(C(=O)C[C@@H](Nc2ccccc2N)c2ccc3c(c2)OCO3)c(=O)c2ccccc21 3846574 VWDAGXXIBZFXAD-LJQANCHMSA-N 457.486 3.981 0 1 JHAF biogenic Oc1ccc2c3c1O[C@H]1c4ncnc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13800215 IYCXSNQPBFJUDA-OZBXUNDUSA-N 453.542 3.548 0 1 JHAF CCCCOC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833709 DWAGOXRYPXDHHS-RPWUZVMVSA-N 496.604 3.967 0 1 JHAF CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCc1ccccc1 13833758 SFXFJMNNVMLAHN-RPWUZVMVSA-N 495.620 3.540 0 1 JHAF CO[C@@H](CC(C)C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1 26496834 KZAAXTLIKDJJPX-ZUOVGLCKSA-N 487.637 3.908 0 1 JHAF COc1ccc([C@@H]2[C@H](C)C(=O)[C@H](C)[C@H](c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1 28712961 BBBRFQSVGZIIQM-NAYIZHHVSA-N 466.578 3.502 0 1 JHAF O=C1CCCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)CO1 34128762 OBYVYGBKVWLLAJ-WAKOTWDQSA-N 492.616 3.935 0 1 JHAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C 40918664 XUKPMDQXXUBHMM-GMAHTHKFSA-N 477.561 3.730 0 1 JHAF CCN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1 43176088 ZCSOLFIUOVCXFH-UHFFFAOYSA-N 466.376 3.922 0 1 JHAF CCNC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1 49110719 TVOUMKBJGVCJFR-UHFFFAOYSA-N 455.921 3.819 0 1 JHAF C[C@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(F)cc2Br)C1=O 72105545 ZTEJXIRGYAACSU-OAHLLOKOSA-N 459.069 3.967 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)NCCCN2CCCC2)C(C)C)cs1 82070220 FKOKVZMLLLDIPT-NRFANRHFSA-N 458.628 3.565 0 1 JHAF CC(C)CC[C@H](O)[C@](C)(O)[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 84339040 UQTLRMAXXDCFFD-MVBTYRTFSA-N 450.660 3.704 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)NC[C@H]1C 95680931 OUJFOKXIBIBTRF-VWKPWSFCSA-N 482.606 3.642 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)Cc1cccnc1 95725896 VRUDZELBOSSMDP-LSSLYOHLSA-N 486.616 3.999 0 1 JHAF CCCNC(=O)N1CC2(CCN(Cc3ccncc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95795925 YUFRJUOBXZBZES-XMMPIXPASA-N 491.636 3.584 0 1 JHAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)Cc1ccc(Cl)cc1 100406015 BVPVUSPPHFLKMI-REHUZNOOSA-N 454.954 3.789 0 1 JHAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cc(Cl)ccc3F)n[nH]c2C1(C)C 114181179 ZDYJOMPPSABFMB-ZFWWWQNUSA-N 474.968 3.794 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNC4(CC4)C3)cc2)n1 142090906 SIXQAXNCHMURGI-GHTZIAJQSA-N 450.587 3.569 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2cnc(OC)nc2)n2c1COCC2)c1ccccc1 146095226 JHFADEAAFZIUAA-NHCUHLMSSA-N 477.565 3.579 0 1 JHAF COCC1C[C@@H]2CC[C@H](C1)N2c1nc(N2CCNC(=O)C2)nc2scc(-c3ccccc3OC)c12 146563271 NWEIACUHIXVBCM-AYHJJNSGSA-N 493.633 3.697 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1 299883212 QYFZFQWCJSXFGH-NWSQWKLXSA-N 455.942 3.568 0 1 JHAF CCOC(=O)c1c[nH]c2ccccc2c1=Nc1ccc(OCCCN2CCN(CC)CC2)cc1 473152855 WDGPCUXHUGLJOQ-UHFFFAOYSA-N 462.594 3.983 0 1 JHAF O=C1COc2cc(Br)ccc2N1CCc1nc2c(F)cnc(Br)c2[nH]1 587001344 XVXGZKHPASZOTN-UHFFFAOYSA-N 470.096 3.590 0 1 JHAF CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532048 MLYYUWDOPUCHBH-RUZDIDTESA-N 471.575 3.630 0 1 JHAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587760850 MFAPFSUKXIETCU-VIQGIDMASA-N 473.342 3.839 0 1 JHAF NCCNc1cc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)nc2ccccc12 653837611 FTQCRYJGSDEZOP-UHFFFAOYSA-N 457.500 3.516 0 1 JHAF CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)NCCc2cc(C)c(F)cc21 962376626 PYKRCLRYFQLLPJ-RUZDIDTESA-N 474.598 3.651 0 1 JHAF CC(C)C[C@@]1(c2cccc(O)c2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963700950 GZKGLFPZHOTODQ-ZEZDXWPOSA-N 488.584 3.714 0 1 JHAF C[C@@H](Oc1ccc(F)cc1)[C@]1(C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963700967 HCOKWZIZTCNDNV-ZHGVPAKSSA-N 492.547 3.622 0 1 JHAF Cc1cccc(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-c3ncccn3)ccc2F)c1-n1nccn1 1772585299 STUGMTDSOKPRBQ-WIYYLYMNSA-N 472.524 3.644 0 1 JHAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(C(F)(F)F)c(Cl)n3)CC2)N1 1857545972 UGVUHTCOKGGJNT-MRXNPFEDSA-N 483.800 3.953 0 1 JHAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3cccc(F)c3)cnc21 1857564923 XIZXROZAEJHVSQ-UHFFFAOYSA-N 453.901 3.528 0 1 JHAF O=C1O/C(=C/I)Cn2c1c(I)c1ccccc12 1911585115 KEEUNRXEIUHVFI-FNORWQNLSA-N 451.001 3.693 0 1 JHAF COC(=CC(=O)N1C(=O)C=C[C@@H]1Cc1ccc(O)cc1)CCNC(=O)CCCCC(C)(C)C 2356699072 ATTMLQCPKPSEGH-HXUWFJFHSA-N 456.583 3.871 0 1 JHAF CNCOc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 2356760963 VRRCMSFFKZUYDL-KDYSTLNUSA-N 493.556 3.949 0 1 JHAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(C4CCNCC4)nc3[C@H](C)[C@H]2[C@@H]1O 2356829571 IZSBGZNVYFKYGD-YEYQFSMMSA-N 477.740 3.875 0 1 JHAF Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)C[C@H]2C)c1 2940529 QKSASHYEMNZVFR-QGZVFWFLSA-N 465.413 3.659 0 3 JHAF COc1cc(C[C@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc(OC)c1OC 15272035 PGLVKIQODAEYPR-LEWJYISDSA-N 488.533 3.585 0 1 JHAF biogenic COc1ccc(C2=NN(c3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC 26154527 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1 587764874 ADXQJPQLQSXORT-QKFKETGDSA-N 477.374 3.574 0 1 JHAF CCOC(=O)COc1cc2c(cc1[C@@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)OCO2 587835223 OLNROKGOEYHOFB-FIKIJFGZSA-N 466.303 3.882 0 1 JHAF Cc1cc2c(cc1F)[C@]1(CCC(=O)[C@@H](Cc3ccc(I)cc3)NC1)NCC2 962373694 IWGNZZUDORUYBY-IFMALSPDSA-N 478.349 3.644 0 1 JHAF O=C(Cn1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c2ccccc21)NC1CC1 962720380 TXNDDDYGICRBMD-DENIHFKCSA-N 475.442 3.766 0 1 JHAF CCOC(=O)c1cnc(SC[C@]2(c3ccccc3Cl)NCCc3c(C(=O)O)cccc32)nc1N 963120294 GHZWSVYFFYPISB-DEOSSOPVSA-N 498.992 3.769 0 1 JHAF CC(C)Nc1cccc(CS(=O)(=O)N2CCCC[C@@H]2C(=O)OCCCc2cccnc2)c1 1772585748 QPDRQFJQWPDQGW-HSZRJFAPSA-N 459.612 3.762 0 1 JHAF CCCS(=O)(=O)NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1 1857588609 AMGBFYSTHKMAGB-UHFFFAOYSA-N 468.984 3.741 0 1 JHAF O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C(F)(F)F)cc1 1857656145 ZFSBYJOWHJEGGJ-KRWDZBQOSA-N 450.438 3.872 0 1 JHAF CCCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 1857769734 SKZHEPLZDUNURT-UHFFFAOYSA-N 460.293 3.590 0 1 JHAF CCN1CC(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)O[C@H](Cc2ccccc2)C1=O 2356690531 BFSIKMSQNXJMBS-HSZRJFAPSA-N 471.513 3.508 0 1 JHAF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@@H](C)CCC=C(C)C)[C@@H]2C[C@H](O)[C@@]3(O)C[C@@H](O)C[C@H](O)[C@]3(C)[C@@H]12 2356806206 VPGYNBQLOASFFM-ZFEZOZDISA-N 492.697 3.987 0 1 JHAF COc1ccc(/C=C/S(=O)(=O)NCc2ccc(F)cc2)c(CNC(=O)OC(C)(C)C)c1 96020275 VWCQKRYZGHMMKB-VAWYXSNFSA-N 450.532 3.949 0 3 JHAF Cc1cc(COc2ccc(NC(=O)[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1 1486136 UEOYACNTKVVWRI-HFZDXXHNSA-N 458.518 3.829 0 1 JHAF CCCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCCC)c1=O 12405400 IESVYUIVHGVRBK-VAWYXSNFSA-N 470.570 3.693 0 1 JHAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N23)cc1OC 26772142 IWNDJNJZIWFDHF-RLWLMLJZSA-N 471.513 3.663 0 1 JHAF biogenic COc1ccc(C(=O)Nc2nnc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO 43024764 XHXQQNMOHJNIJD-UHFFFAOYSA-N 453.442 3.780 0 1 JHAF Cc1cccc(C)c1COc1cc(NC(=O)Cc2ccncc2)ccc1N(C)S(C)(=O)=O 45285889 RUKPRJLQECGSDS-UHFFFAOYSA-N 453.564 3.854 0 1 JHAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)C1CCCC1 71296050 OGBNFYQXHBAAON-MUUNZHRXSA-N 488.540 3.851 0 1 JHAF C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cncc2ccccc12 71330003 REYUXSGFWAJYMR-ZDUSSCGKSA-N 463.437 3.886 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 82208735 IXDNOOAQTNZGRC-NHTMILBNSA-N 497.661 3.833 0 1 JHAF Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12 88345789 KWCRGGWPJJAKMM-UHFFFAOYSA-N 456.481 3.927 0 1 JHAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1ccccc1)[C@@H](CO)N2 95877522 HYYVBEWEFBMUAX-QFZRFWILSA-N 450.560 3.901 0 1 JHAF COc1cc(F)c(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(F)c1 96283749 GDUANFXPOZTYKS-UHFFFAOYSA-N 454.179 3.793 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4Cc3ccc4c(c3)OCO4)cc2)c1 100108012 ZNSZAARKAKQDDZ-NPIYKFRDSA-N 455.558 3.724 0 1 JHAF Cn1cnc(S(=O)(=O)C[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)c1 100638957 SHQGKURPONMNAO-BGYRXZFFSA-N 473.639 3.999 0 1 JHAF COc1ccc(Oc2nc3ccccc3nc2C(=O)Nc2cccc(S(N)(=O)=O)c2)c(Cl)c1 143177150 NHTILJGAKSCIFT-UHFFFAOYSA-N 484.921 3.984 0 1 JHAF O=C(CCN1CCCCC1)N1CCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167090134 AGWYRFTTWOLXGD-UHFFFAOYSA-N 477.609 3.875 0 1 JHAF NCC[C@H](C(=O)NCc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 169348749 AICLESKTJJSJRG-AREMUKBSSA-N 460.597 3.567 0 1 JHAF Cc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n(CC(F)(F)F)n1 169707971 PSACJBDLWNLICR-UHFFFAOYSA-N 471.443 3.958 0 1 JHAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341 253634374 RZPNIXIVPLDNKN-OZEBCHMDSA-N 475.629 3.727 0 1 JHAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CN(C(=O)CO)CC5)nc32)CC1 261103264 GWYAHYQRVHZFDB-SAABIXHNSA-N 471.565 3.746 0 1 JHAF Cc1c(Br)cnc2[nH]c(-c3sccc3S(=O)(=O)NCc3ccco3)nc12 586946106 REAHPUUXWYHZSV-UHFFFAOYSA-N 453.343 3.829 0 1 JHAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(N)c(N)cc3[nH]2)cc1 586948546 KCFDXKDSPOROER-UHFFFAOYSA-N 483.550 3.611 0 1 JHAF COC(=O)c1ccc(Oc2ccc3nc(-c4sc(NS(C)(=O)=O)nc4C)[nH]c3c2)cc1 586950703 ASRMOKXVHRZARJ-UHFFFAOYSA-N 458.521 3.945 0 1 JHAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 586960061 UYDSCLCEUOPIOI-HNNXBMFYSA-N 464.263 3.813 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1 587008139 IANPVDSVIDOTML-UHFFFAOYSA-N 499.350 3.845 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)c1cccc(Cl)c1 587070817 HTBHAPSVJTVNAE-INIZCTEOSA-N 450.948 3.672 0 1 JHAF O=S(=O)(c1ccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1)N1CCOCC1 587077419 SSWDAGUENDKNLU-OAQYLSRUSA-N 460.987 3.574 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572631 SWXXTRONXGFDIG-BWKNWUBXSA-N 450.418 3.911 0 1 JHAF COC(=O)N1C[C@@H]2CC[C@]3(C[C@@H]2C[C@@H]1C(=O)O)N[C@H](C)Cc1ccc(F)c(Br)c13 587774900 QLKIYBFNZWGOHI-KLKYTELFSA-N 469.351 3.659 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C(=N)N)cc2[nH]1 587787048 JSMPPTFDLSNZEF-UHFFFAOYSA-N 462.462 3.821 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587810047 SHOKQMWNCHDSLN-XMHCIUCPSA-N 464.331 3.897 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2cn(C)c3ccccc23)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962574982 VBTOIFCXHGCNEF-AKJBCIBTSA-N 450.535 3.713 0 1 JHAF Cc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C(=O)O)cc1 1772570792 INBFEAKWMBLFBW-UHFFFAOYSA-N 460.533 3.603 0 1 JHAF COC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1 1772573273 RMJGEOPKVZZYTL-UHFFFAOYSA-N 478.530 3.922 0 1 JHAF O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F 1772636860 GGUYVLPDONUBRM-QGZVFWFLSA-N 482.509 3.581 0 1 JHAF CC(C)[C@@](O)(CO)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356642788 URQOCKLOSGLGQT-ZHBNGQCYSA-N 466.703 3.744 0 1 JHAF COc1cc(C=O)cc(-c2cc(C=CCOC(C)=O)cc(OC)c2OC(C)=O)c1OC(C)=O 2356655032 UOUABNNOFBUYPB-UHFFFAOYSA-N 456.447 3.610 0 1 JHAF C[C@H](CC[C@@](C)(O)C(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356675086 HDFRSFHKPZDWHE-NTZSZULVSA-N 466.703 3.886 0 1 JHAF CCc1oc(=O)c(Cc2c(O)c3c(c(C(=O)[C@H](C)CC)c2O)OC(C)(C)[C@H](O)C3)c(O)c1C 2356729191 MEDYWYRUBCUSBS-PIGZYNQJSA-N 460.523 3.521 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763196 HZFNYEYFCZAWJV-RBBKRZOGSA-N 471.598 3.506 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)cc2F)C1 768813 RUFNVTABOHOGMG-BSIFCXSSSA-N 464.324 3.961 0 1 JHAF COc1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc(OC)c1 6328176 FWEGMELHERZIEX-LLVKDONJSA-N 469.357 3.565 0 1 JHAF CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O 13454868 ATVFETAYJRAMNU-UDEBCVQESA-N 482.621 3.674 0 1 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(C)c1 28384823 OKMXNGZOJRNBHV-UVAGCALHSA-N 487.685 3.905 0 1 JHAF Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NOCCC(=O)O)cc2)cc1 28967183 YJZMNUBOOFPLKI-UHFFFAOYSA-N 469.441 3.551 0 1 JHAF CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)n1cncn1 34176502 XXEDWUDQENPOIM-DEOSSOPVSA-N 481.547 3.516 0 1 JHAF COc1cc(F)c2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)OCCO5)CC3)c2c1 45192591 KRLYMRVMMYXEOH-QHCPKHFHSA-N 485.531 3.580 0 1 JHAF O=C1N(C[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)CCC1(c1ccccc1)c1ccccc1 45285847 KPSZUEIRJDYSMA-HHHXNRCGSA-N 473.592 3.527 0 1 JHAF O=C1CN(Cc2ccc(CNCc3ccccn3)cc2)CCc2cccc(n2)CCCCCN1 45299104 CAFIBGSSWCFAHQ-UHFFFAOYSA-N 457.622 3.654 0 1 JHAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCCCCc2ccccc2)C[C@H]3[C@H]1C5 58482394 ICRFIYUMWKRNHE-GLIFHPJWSA-N 463.618 3.814 0 1 JHAF CCCOc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@H](C(C)(C)O)C2 85594461 SWJMCJMIJOVZOV-NRFANRHFSA-N 455.507 3.540 0 1 JHAF biogenic,in-vitro O=C(OCc1ccccc1)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1 95588282 FHVDRAFVNIIKJE-UHFFFAOYSA-N 485.610 3.938 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccc2F)C[C@H]1C 95600657 BEBQDKOSRNKXPA-QJMRKGMQSA-N 471.573 3.790 0 1 JHAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccncc2)O3)c1 95703674 UYZOQEBTKYOMKM-GOHWNWGWSA-N 490.604 3.504 0 1 JHAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4C)cc3C(=O)N2C)O1 95888794 OBHPPQXEACEVNF-AAIMPIBUSA-N 480.565 3.546 0 1 JHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)CN2CCC(=O)CC2)[C@@H]1c1ccccc1 100102498 QNPFQXQDWGDBEX-QIGHUWCUSA-N 464.562 3.533 0 1 JHAF COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCOC(C)C)c(Cl)c(OC)c1OC 103282847 XEEQUJWNIFCNJV-UHFFFAOYSA-N 467.929 3.633 0 1 JHAF N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCC(O)CC3)c2)cc1 114707288 WVZPTQBJMNONAV-UHFFFAOYSA-N 487.560 3.873 0 1 JHAF CN1CCOC2(CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)CC2)C1 117691227 HWPFUPZEWZVENC-UHFFFAOYSA-N 499.623 3.929 0 1 JHAF CC(C)[C@H]1c2cc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1 147616199 XRWDAQASJVEARP-IBGZPJMESA-N 468.501 3.563 0 1 JHAF CC(C)NC(=O)c1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)cs2)c1 169706523 YZAQSGMOAYQDAV-INIZCTEOSA-N 482.585 3.662 0 1 JHAF Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(-c3nccs3)cn4C)n2)cc1CN1CC(O)C1 169709018 MJVGTLKDJSROLS-UHFFFAOYSA-N 472.578 3.506 0 1 JHAF CCNC(=O)Nc1ccc2ncc(-c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)nc2n1 169711834 JADAOPXXHHTXCZ-UHFFFAOYSA-N 493.545 3.918 0 1 JHAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1cccc(C(F)(F)F)c1Cl 207604171 MRNXLFVJQDPQCU-AWEZNQCLSA-N 482.812 3.971 0 1 JHAF O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1cccc(OC(F)(F)F)c1 220240068 RXNZKMCVXFBVOX-UHFFFAOYSA-N 458.443 3.768 0 1 JHAF CCN1CC2(CCN(C(=O)c3cc4cc(Nc5nccc(-c6cn(C)cn6)n5)cc(Cl)c4[nH]3)C2)C1 222324525 XOEBDBHNEDBXQS-UHFFFAOYSA-N 490.999 3.923 0 1 JHAF C[C@@H]1C(=O)C[C@H](c2ccc(F)cc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccc(Cl)cc1 299856872 KMFWKBDAOVAKFG-CFRFINDLSA-N 457.977 3.946 0 1 JHAF O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(N2C(=O)COc3ccccc32)CC1 473145196 NNRBEHWLAFGHPH-HSZRJFAPSA-N 486.568 3.547 0 1 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3.958 0 1 JHAF O=C1Nc2ccc(Br)cc2[C@@](O)(C(=O)N2CCCC2)N1c1c(F)cccc1F 8661979 GKIDDSBVOPRQKF-LJQANCHMSA-N 452.255 3.547 0 1 JHAF Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 26258225 FNFNGVSJMJREKW-PTNGSMBKSA-N 495.946 3.530 0 1 JHAF COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)SC2 26673738 MGTLMNAGSMWLBU-UHFFFAOYSA-N 459.446 3.959 0 1 JHAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2COC(=O)c1ccccc1 29126788 QVXNOUKTXKPCEN-LJAQVGFWSA-N 496.519 3.827 0 1 JHAF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1 34638533 ZAQKNZBWFCEPTK-BIXCQQDXSA-N 468.550 3.945 0 1 JHAF COc1cc2c3c(c1O)C1(C=C(Br)C(O)C(Br)=C1)C[C@@H]3N(C)CC2 43017805 JUGNWQJYSAIQSO-KIAYWQFFSA-N 457.162 3.503 0 1 JHAF biogenic CN[C@@H](C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 45385989 VKEZOKHYPKKLIV-QKKBWIMNSA-N 475.973 3.997 0 1 JHAF C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc2ccccc2c1 64286992 MNKBFXBSNSUUTP-IBGZPJMESA-N 460.553 3.526 0 1 JHAF NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82085063 DIZCWSDAVAVDLN-IBGZPJMESA-N 481.578 3.567 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC 82197731 YPCPUDAFTLCCKL-UKRIKFCGSA-N 494.632 3.948 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C 95689668 CIVNAWRIQAGZDO-RHGYRFJNSA-N 482.581 3.683 0 1 JHAF CCC[C@@H](Oc1cnc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96269734 QKPODRJBMIGXRD-GOSISDBHSA-N 477.443 3.806 0 1 JHAF CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21 96940475 LSEPLZUROUWDSS-TVJXPIDLSA-N 490.501 3.809 0 1 JHAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1)C(=O)NC1CCCCC1 103618237 PPVIJCYBXOONGS-GOSISDBHSA-N 454.600 3.986 0 1 JHAF O=C(Cc1c[nH]c2ccccc12)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 139764151 FROAXINFEPJYHT-QHCPKHFHSA-N 459.546 3.627 0 1 JHAF CC[C@H](C)C(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OC(=O)[C@H](C)CC)[C@@H]23)OCO5 169346969 LRCDFTNMLRRTAG-DUWVRYEESA-N 455.551 3.943 0 1 JHAF CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@@H]3[C@H](C)[C@@H](O)O[C@@]3(O)C=C12 253636191 VUBFFVCJUJKTKT-SVHHCFMOSA-N 450.572 3.791 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299881918 OWEBOGUBXYMJPL-AANQFLQQSA-N 451.567 3.663 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(F)c3[nH]2)C(C)C)cc1 586933171 NHACSIXQLQHZNW-GOSISDBHSA-N 497.390 3.776 0 1 JHAF COC(=O)c1cc2[nH]c([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)nc2cc1OC 586936971 ONHWWMXTHTUKFT-INIZCTEOSA-N 477.608 3.748 0 1 JHAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1 586939814 FXAUNEDZVQDGIR-NRFANRHFSA-N 454.596 3.811 0 1 JHAF CCS(=O)(=O)c1ccc2nc(C[C@@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2c1 586986033 UVIMPNBJQZNQIP-QGZVFWFLSA-N 450.358 3.539 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2c(Br)ccc(Br)c21 587372803 RJXOAOVTEZNWRI-KRWDZBQOSA-N 452.102 3.915 0 1 JHAF COc1cc2c3c(c1)O[C@@](c1cnn(-c4cccc(C(=O)O)c4)c1)(c1ccccc1O)[C@@H](C2)C3=O 587433236 WRFFNJXYNPNOMZ-IDISGSTGSA-N 468.465 3.976 0 1 JHAF CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(CC)CC3)nc3ccc(C)cn3c1=O)CC2=O 587483169 LDTZNLFGPYLNKT-JOCHJYFZSA-N 476.577 3.509 0 1 JHAF CCOc1nc(N2CCOCC2)sc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610464 GDONWMOOPOEPNL-FXAWDEMLSA-N 454.504 3.787 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cnc4n[nH]c(C)c4c3)c(=O)c3ccccc23)c(O)c1 587667442 JAZSLBLYHAJOIU-UHFFFAOYSA-N 468.517 3.884 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)Oc3c2c(=O)n(C)c2ccccc32)N1 587770300 PSWQESCNRTWAMB-KPWVOAKYSA-N 457.299 3.527 0 1 JHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc2)N1 962952671 VLMXGYFHGPLOLQ-XZLZDHACSA-N 481.618 3.984 0 1 JHAF COC(=O)[C@@]1(C(C)(C)C)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963805660 FDBLCVMQFFUHLH-HHHXNRCGSA-N 478.545 3.867 0 1 JHAF NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(CO)cs3)c2C(F)(F)F)cc1 1772580475 KIGUZOLIUFVIHB-UHFFFAOYSA-N 494.520 3.745 0 1 JHAF O=C1c2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2OC[C@H]1CO 1857769722 POJKECCBFJBJQK-QGZVFWFLSA-N 454.498 3.799 0 1 JHAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)cc1 2356297970 HNCDRTRQCOTVOZ-AZSVPQILSA-N 492.737 3.572 0 1 JHAF CC=C(C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@@H](C)N(C)C)=CC[C@@H]4[C@@H]3CC[C@H]2[C@@H]1O 2356588739 FERNIOXSYRMAEL-NVYUSMKKSA-N 458.687 3.908 0 1 JHAF O=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1 12478558 LYAGCOHJKRAPFL-IBGZPJMESA-N 468.497 3.890 0 3 JHAF Cc1c(C(=O)NCc2ccc3c(c2)OCCO3)sc(=O)n1Cc1cccc(C(F)(F)F)c1 61907781 HHCIIABJPCRAEE-UHFFFAOYSA-N 464.465 3.987 0 3 JHAF Cc1cc(N2CCN(CC(C)(C)O)C[C@@H]2C)ccc1N1CCN(Cc2ccccc2)[C@@H](C)C1 199272194 FYCVFJFLHAOSPV-ZEQRLZLVSA-N 450.671 3.987 0 3 JHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049751 WQWOWVKLVNVAHR-IRLDBZIGSA-N 488.357 3.809 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153916 GDKMJOQOXBDRDE-QOAWAWRESA-N 474.557 3.906 0 1 JHAF C/C=C\[C@H](CC(=O)NCC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21)CC(=O)OC 5923607 VORYGQGILYLDSL-RMBIOTAASA-N 484.618 3.939 0 1 JHAF C[C@@H](c1ccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948206 JLRCKEGPEWRCRK-IXDGSTSKSA-N 473.492 3.616 0 1 JHAF O=C(O)C(=O)CC(=O)c1cccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1 28528852 MWKZUMFGTMJZDK-UHFFFAOYSA-N 450.683 3.674 0 1 JHAF O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1 29057231 YRBCWOABXFEEEU-NRFANRHFSA-N 460.361 3.799 0 1 JHAF O=C(NC1CCN([C@H]2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1 36126699 BMVVLXNEZZJMOQ-IBGZPJMESA-N 450.466 3.543 0 1 JHAF O=C(NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1 36126724 MHZCWVOMNJUVMC-UHFFFAOYSA-N 458.873 3.709 0 1 JHAF C[C@H](CCCCNS(=O)(=O)CCO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49803357 DUCXTOYPGHOEKP-WSHBIXFZSA-N 483.715 3.679 0 1 JHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(N(C)C)cc1 73222988 DUZQFEYYCHLFMU-UHFFFAOYSA-N 452.511 3.944 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCN(C)C)cc2)cs1 82069916 UGLMFFXQPUQYCF-UHFFFAOYSA-N 453.564 3.857 0 1 JHAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCOCC(F)(F)F 95556732 WRMHMOIOLJMNFH-QGZVFWFLSA-N 476.373 3.977 0 1 JHAF COc1ccccc1CN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C 95687335 ZUNFVDQFBBFBKV-LZJCXSABSA-N 483.609 3.660 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C 95692607 YDXYYDXTJISMJT-OHUGHZGNSA-N 497.640 3.618 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95866405 KDOGUMMXEBUIJK-LSQMVHIFSA-N 463.484 3.835 0 1 JHAF CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888957 MIAQVFQIHJOEMH-KJXAQDMKSA-N 480.565 3.546 0 1 JHAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 95899801 WGOQMZSKBVRENS-PYTYSOFPSA-N 471.598 3.584 0 1 JHAF C[C@@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 95900356 JUGVVXKOEIJUBH-RPDOXZRWSA-N 464.562 3.687 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1COCc2ccc(CC(C)(C)C)cc21 96916664 FTIFMHQQCSHWDV-CCDWMCETSA-N 460.565 3.823 0 1 JHAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)Oc1ccccc1)[C@@H](OC(=O)c1ccc(I)cc1)C2 100805848 XGULPLJUCADFLF-RSPOEFSDSA-N 491.325 3.905 0 1 JHAF COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@H]1CN(C)CCO1 114821222 ZPNITDGPLQDXIJ-CQSZACIVSA-N 477.334 3.993 0 1 JHAF COc1ccc2c3c1O[C@@H]1C(=O)[C@@H](C(=O)c4ccc(F)cc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 169344103 WJPMPBXHYJGSEC-CGNPMYTQSA-N 461.533 3.962 0 1 JHAF OC[C@@]1(CCCc2ccccc2)C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 169365893 OWQDJHTYJXDHSA-FRHPTUDOSA-N 475.629 3.814 0 1 JHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707196 VGUMNKGESQUDES-KRWDZBQOSA-N 458.440 3.693 0 1 JHAF COc1cc(OC)cc(N(C[C@H]2COCC(C)(C)N2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204151306 ZAWBYXATEBIOBQ-IBGZPJMESA-N 488.592 3.953 0 1 JHAF CC(C)C[C@H](CN)NC[C@@H](Cc1ccccc1)N(C)CCCCCNC[C@@H](N)Cc1ccc(O)cc1 299833399 RYNVEHUAXKQWMB-ZGIBFIJWSA-N 497.772 3.528 0 1 JHAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 299878755 JQZGQXICASKBJU-SACAOSOOSA-N 472.585 3.579 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nc(Cl)c[nH]c-5n4)[nH]c23)cc1 586952890 IZORBGKUWIFKKU-UHFFFAOYSA-N 454.899 3.916 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(F)cc(F)c3[nH]2)cc1 586953422 UHRCAUKBBOMIBO-KRWDZBQOSA-N 466.510 3.694 0 1 JHAF CC(C)(C)OC(=O)NC1(c2nc3cccc(I)c3[nH]2)CCC(O)CC1 587236680 DLELBUDBNDZZEA-UHFFFAOYSA-N 457.312 3.822 0 1 JHAF CN(C)C(=O)CN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587497760 MGFYKJZUJNYXHC-XMMPIXPASA-N 483.362 3.623 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587566674 AKXQWHPUWHANJM-OFVILXPXSA-N 450.418 3.911 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(C)nc(C)c1I 587868275 YLMDTIMETFLZSW-UHFFFAOYSA-N 475.212 3.973 0 1 JHAF Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c(Br)c1 653799365 QRWGYTWLDZCUJD-UHFFFAOYSA-N 470.414 3.571 0 1 JHAF O=Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12 1772570922 PMBZPLQKUNCRDH-UHFFFAOYSA-N 460.365 3.995 0 1 JHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1ncc(-c2cccc(C(F)(F)F)c2)cn1 1772621354 DQWHZZJMALNHIB-JKDFXYPNSA-N 492.433 3.971 0 1 JHAF O=C(O)c1ccc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)o1 1772632322 COUCJCTXGNZDFS-UHFFFAOYSA-N 469.501 3.858 0 1 JHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(C)(C)OC)nc1 1857607978 PYKRJAMAEVLDJQ-UHFFFAOYSA-N 486.576 3.788 0 1 JHAF CCOC(=O)C1=C2COCCN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br 1857628933 JXCCTTHZFDSNAF-MRXNPFEDSA-N 466.332 3.696 0 1 JHAF O=C(c1cnccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1 1857765451 WVHONNNGSVFFBN-UHFFFAOYSA-N 473.968 3.675 0 1 JHAF Oc1nc(SCCN2CCN(CCCc3nc(-c4ccccc4)no3)CC2)nc2ccccc12 1911584616 KBFBQODMTQIXEB-UHFFFAOYSA-N 476.606 3.728 0 1 JHAF CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)[C@H]3[C@H](O)C[C@@]4(C)Oc5oc(C)cc(=O)c5C[C@H]4[C@@]3(C)CC[C@@H]2C1(C)C 2356482225 JAIMGPMKHPKLLV-KALHAWNRSA-N 488.621 3.784 0 1 JHAF Cc1cc(NC(=O)C2=CC3=N[C@@H](c4ccco4)C[C@H](C(F)(F)F)N3N2)n(-c2ccccc2)n1 104038276 NJKIYAWETAOKML-CRAIPNDOSA-N 456.428 3.891 0 3 JHAF O=C(c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2)N1CCN(c2ncccn2)CC1 789168 NKAZOORAFLLSFT-UPVQGACJSA-N 491.636 3.734 0 1 JHAF O=C(C1CCC(CNS(=O)(=O)c2cccs2)CC1)N1CCN(c2cccc(Cl)c2)CC1 2498782 BMMDDCGZWLQOJO-UHFFFAOYSA-N 482.071 3.835 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4211455 UQQWKUIQOAXPNG-KCZVDYSFSA-N 455.942 3.615 0 1 JHAF CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NC(=O)C(F)(F)F)ccc3[nH]2)CC1 13827416 IQWZRCANSWEHQR-UHFFFAOYSA-N 474.487 3.846 0 1 JHAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@H](c2ccc(O)c(OC)c2)[C@@H](CO)O4)cc1O 14884947 BICMHQBPOYXGKM-ISKFKSNPSA-N 478.453 3.762 0 1 JHAF biogenic COC(=O)[C@]12CCCN1C(=O)[C@](Cc1ccc3ccccc3c1)(NC(=O)OC(C)(C)C)CC2 26576596 MPUGQWNNSSZDQI-IZZNHLLZSA-N 452.551 3.974 0 1 JHAF CC(C)(C)OC(=O)NCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 28004920 KBTFXJQCDDPMJV-HSZRJFAPSA-N 471.001 3.592 0 1 JHAF N=C(N)c1ccc(OCCCCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)cc1 29558077 RUWBVWHKJAYKEJ-DEOSSOPVSA-N 475.545 3.634 0 1 JHAF COc1ccc(N(C(=O)c2ccccc2)[C@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 40394692 YOEOOUFATDSPPW-OSPHWJPCSA-N 466.509 3.728 0 1 JHAF CC(=O)OCC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1 40412450 UNNDDWDUVLBXRL-UHFFFAOYSA-N 453.564 3.775 0 1 JHAF COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1CCCN1 40413543 MKIWPZCSVGPVQY-KRWDZBQOSA-N 459.909 3.882 0 1 JHAF CCCCCCNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 43746599 NGMRWZYNKVRILD-YRSQORNKSA-N 472.589 3.839 0 1 JHAF biogenic O=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)[C@@H]1COC(c2ccccc2)=N1 49068648 OUISUXYCXMNUMD-DEOSSOPVSA-N 453.502 3.581 0 1 JHAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1 82064526 QJTQZQPLLALETM-ZEQRLZLVSA-N 469.541 3.876 0 1 JHAF CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 82180684 FFRCEIVIHFKBNG-IRLDBZIGSA-N 489.682 3.965 0 1 JHAF C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196943 OVJAKHVQJNUVPQ-PWMMPXSUSA-N 486.616 3.847 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H]1CO2 95888914 SBSTUTGJGVEBLG-LGCHTUQSSA-N 479.577 3.683 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1 95899471 JETZGDKYBDLJGY-NTYBTQPHSA-N 493.604 3.842 0 1 JHAF COCCOc1ccn2c(C(=O)Nc3cccc4c3c(OC)nn4Cc3ccc(C)nc3)cnc2c1 117877044 SBSRNDXXOQZCEZ-UHFFFAOYSA-N 486.532 3.722 0 1 JHAF CCn1ccc2cc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)ccc21 200515421 JOBNQHGVFFAIKQ-UHFFFAOYSA-N 495.967 3.936 0 1 JHAF Cc1csc([C@](O)(Cc2nc3c(I)cnc(Cl)c3[nH]2)C(F)(F)F)n1 587093889 HWNYUCFJKIICSG-GFCCVEGCSA-N 488.660 3.973 0 1 JHAF Cn1nc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c(I)c1C(=O)O 587180698 XECNWEFTYQYCRX-UHFFFAOYSA-N 468.198 3.878 0 1 JHAF N[C@@H](Cc1ccc(I)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587184198 PXIYEKZELADGKO-QMMMGPOBSA-N 467.620 3.824 0 1 JHAF COC(=O)c1cc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1 587204899 UOZHESXOVURDAO-HXUWFJFHSA-N 488.500 3.846 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)N1 587841133 PWVHAIWKUUYUIH-LRTDBIEQSA-N 499.402 3.529 0 1 JHAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)N[C@H]1CC[C@@H](CO)CC1)C21CC1 653676856 LOMUBZUTIQZRBB-OIMURUBLSA-N 482.444 3.564 0 1 JHAF CN(C)CCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1 1772656412 ZRYWSCFJOIXETN-FQEVSTJZSA-N 490.633 3.742 0 1 JHAF COCc1nnc(N2C[C@H]3C[C@@H](Oc4ccc(F)cc4Cl)C[C@H]3C2)n1-c1ccc(OC)nc1 1857580332 ICXANCYCUWAQSE-JLVBRIDZSA-N 473.936 3.904 0 1 JHAF CN1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(=Nc5ccccc5)[nH]c4cn3)nc2)CC1 1857639945 GYUBFPFWHQQLPK-UHFFFAOYSA-N 481.608 3.681 0 1 JHAF CC1(NC(=O)C(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccnc2-n2ccc(-c3ccccc3)n2)CC1 1857649613 WEHIOJGGJQVIID-XMMPIXPASA-N 493.567 3.513 0 1 JHAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCCC(C)C)CCC[C@@H]3[C@H]2[C@@H]1C 2356296460 MBXGWWYNNAIWOI-ZTPQHHQPSA-N 461.599 3.628 0 1 JHAF C[C@]12C[C@H](OC(=O)C=Cc3ccccc3)[C@]3(C)[C@H](CCC[C@]3(O)CO)[C@]1(C)CC[C@]1(COC(=O)C1)O2 2356328773 HAXXAUGQIKCLFE-OCQSEVPSSA-N 498.616 3.806 0 1 JHAF CCOC(=O)[C@@H](C)CC[C@H](O)[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356703441 CVTHGWWLXRIUCD-IYYAIYEKSA-N 494.713 3.924 0 1 JHAF COC1=CCCCC=CC(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@H](C)[C@@H]1O 2356716690 VAIINXRCSKBTKZ-FRLFLDTISA-N 489.609 3.540 0 1 JHAF COc1ccc(Cn2cc(CN3[C@@H](CC(C)C)COc4ccc(Cl)cc4S3(=O)=O)nn2)cc1 96020707 AYEATQDFEPPKNX-FQEVSTJZSA-N 491.013 3.986 0 3 JHAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCCN1CCCC1=O 4207341 RNKLNKWEHDFSEJ-VWNXMTODSA-N 469.969 3.959 0 1 JHAF Nn1c(CCCCCCCCc2nnc(COc3ccccc3)n2N)nnc1COc1ccccc1 5923479 JINXHBZHRLEDRG-UHFFFAOYSA-N 490.612 3.581 0 1 JHAF CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OCC(C)(C)C)C(N)=N2)C1CCCCC1 26252613 OYOKUCRYUNATTC-UHFFFAOYSA-N 472.630 3.988 0 1 JHAF CC(=O)N1CCC[C@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 28004282 NACLMRMBLJHXKV-NFQMXDRXSA-N 481.040 3.716 0 1 JHAF O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCNCC3)c2)c1Br 28711538 NGWCKYDLZNQQKZ-UHFFFAOYSA-N 455.330 3.503 0 1 JHAF CN(C(=O)[C@@H]1C[C@@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12)c1ccccc1 38461846 YZRCADGUBDYEAU-XTNPKDDESA-N 497.473 3.913 0 1 JHAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)NC(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 71318362 AJJHUGOKYPFDAX-AZIXLERZSA-N 499.516 3.552 0 1 JHAF CCOCCOCc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1 73198352 CTWFQXKVAMVTEI-UHFFFAOYSA-N 469.626 3.581 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)NCCCN3CCCC3)C2)cs1 82069550 TWPUDHOFWIECLF-IBGZPJMESA-N 470.639 3.663 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCCCCN(C)C)C2)cs1 82069689 YCQZCVYVRQZRLG-GOSISDBHSA-N 459.612 3.946 0 1 JHAF CCC(CC)CNc1c2n(c(=O)n(CCc3scnc3C)c1=O)[C@@H](c1ccccc1)CN2 82209330 XSCPNLJGDIDPNJ-LJQANCHMSA-N 453.612 3.881 0 1 JHAF CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc(-c4ccc(F)cc4F)[nH]c23)cc1 84651896 GOOXERMRDZVNAO-UHFFFAOYSA-N 485.516 3.637 0 1 JHAF CC(C)CCC[C@]1(C)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O 85593553 UVTXBGRBOFVWMJ-NOOIUNMQSA-N 470.518 3.872 0 1 JHAF biogenic,in-vitro CC(C)(C)NC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(c4ccccc4Cl)CC3)C2)CC1 87721773 QSZBPSNSVHNWKG-HXUWFJFHSA-N 490.092 3.673 0 1 JHAF C[C@@H]1CN(C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 87723682 DSCWBCYOOWFVSG-NDZDCVAMSA-N 495.664 3.549 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccncc1 95664870 BDJJIBQHCGKLLQ-LZCXECNNSA-N 495.645 3.649 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccnc1)O2 95725859 OOSJLFQXFIXIOO-BVFVYWQFSA-N 490.604 3.504 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H]1CO2 95888918 SBSTUTGJGVEBLG-RAHFMFPQSA-N 479.577 3.683 0 1 JHAF Cc1cc(-c2ccc(-c3nc4ccc(F)cc4c(C(=O)NS(C)(=O)=O)c3N)cc2)ccn1 95921085 OQQOHENQNGESNS-UHFFFAOYSA-N 450.495 3.683 0 1 JHAF in-vitro Cc1c(C(N)=O)sc2nc(SCC(=O)Nc3ccccc3)n(-c3ccccc3)c(=O)c12 98084354 QVUKXXBJXMMWHO-UHFFFAOYSA-N 450.545 3.585 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)cc1 101543701 RMMHAMDRTFVCGD-AXSRQPKPSA-N 474.667 3.583 0 1 JHAF COc1c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)cc2occc12 103257048 YWDYCQQNTKFACX-UHFFFAOYSA-N 453.398 3.666 0 1 JHAF COc1cc(F)cc(N[C@@H](C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1 116737376 PKOQQRKDYMICGM-HNNXBMFYSA-N 469.513 3.652 0 1 JHAF O=C(c1ccccc1-c1nnc[nH]1)N1C[C@@H]2CN(c3nc4ccccc4nc3C(F)(F)F)C[C@@H]2C1 116824546 NGXTUACSGJKENE-GASCZTMLSA-N 479.466 3.642 0 1 JHAF C[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 137800391 CMNYHNHBILDVER-BCQDXHHTSA-N 466.703 3.886 0 1 JHAF COC(=O)C[C@@H]1c2ccccc2C2=C(C[C@@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC 169354601 GKDCPXQLSLEVQI-XPQXFEHLSA-N 474.513 3.930 0 1 JHAF CCOC(=O)[C@@H](C)N1[C@@H](C)[C@@H](c2ccccc2)Oc2cc(Br)ccc2S1(=O)=O 169358199 CESWJRIAVDLFFM-KSMMKXTCSA-N 468.369 3.914 0 1 JHAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)(C)C)[C@@H]3c3ccccc3OCCO)cc2)on1 169695016 ZIDAKXDCAWWKJK-PKTZIBPZSA-N 476.529 3.910 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3)C[C@H]3C[C@@H]32)c2ccccc21 205053192 MRKUBYRIWHHSTG-UAOJZALGSA-N 451.914 3.533 0 1 JHAF C[C@H]1CN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)C[C@H](C)N1C 222326825 RJSJBRCEEVYVRF-GJZGRUSLSA-N 478.988 3.920 0 1 JHAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1 261174020 ULHZNNDCQOQPAS-KXBFYZLASA-N 467.501 3.541 0 1 JHAF C[C@@H](Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 299870554 WKBARHXLSQPDRQ-CQSZACIVSA-N 458.461 3.750 0 1 JHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 473247191 BBWKYWWVUFTLJD-ISKFKSNPSA-N 458.942 3.945 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(=O)OC)cc4[nH]2)cn3C2CC2)CC1 587172831 MIIBNYBDLLBWMW-UHFFFAOYSA-N 489.551 3.947 0 1 JHAF O=C(O)CCNC(=O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2O1 587331377 BAPSPUABDYXDNG-IGKIAQTJSA-N 489.455 3.653 0 1 JHAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(=O)N1CCCCC1 587445877 YQKAROQNWCQPTC-NIYFSFCBSA-N 451.519 3.974 0 1 JHAF CCOc1ccc(-c2nn(-c3ncc(C(=O)N4CCCC4)cn3)c(=O)c3ccccc23)cc1OCC 587670926 VYSLVPLEUFGGRW-UHFFFAOYSA-N 485.544 3.876 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587852454 LETUPKMQBXEBRD-LBJGKRIESA-N 481.387 3.601 0 1 JHAF COc1ccc(OC(=O)N2C[C@H](C)N(C(C)=O)c3ccc(-c4cnn(C5COC5)c4)cc32)cc1 653726183 VFTULYRACYCIMX-INIZCTEOSA-N 462.506 3.890 0 1 JHAF O=c1c(F)cn(Cc2nc3ccccc3n2Cc2ccccc2F)c(=O)n1Cc1ccccc1F 653820977 CMKKITFACVGELC-UHFFFAOYSA-N 476.458 3.922 0 1 JHAF Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCOCC2)cc1 653845363 ZORDFBNTYKYIRY-UHFFFAOYSA-N 485.496 3.583 0 1 JHAF CN1C(=O)C[C@@H]2CN[C@](c3ccccc3)(c3ccc4c5c(cccc35)C(=O)N(N)C4=O)c3cccc1c32 963031458 UOQKGLKAPOBYOH-BJLXPSRBSA-N 488.547 3.655 0 1 JHAF CNC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963062092 GTPCAISVCFPTRF-HFMPRLQTSA-N 493.560 3.614 0 1 JHAF COc1cc2c(cc1OC)[C@@](C[C@@H]1COCCN1)(c1ccccc1)N(C(=O)c1ccccc1N)CC2 963157276 KCVIFOKBGUMGIJ-KPURRNSFSA-N 487.600 3.607 0 1 JHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2cc3cccnc3n2S(=O)(=O)c2ccccc2)N1 963230425 YBEPUNIMZNZVKF-LADGPHEKSA-N 484.537 3.510 0 1 JHAF COc1ccc(OC)c([C@@]2(c3cccc(OC(C)=O)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963529806 YRGFXULEOHVSOT-HOFKKMOUSA-N 477.513 3.534 0 1 JHAF CCCOc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)[C@@H]2c1ccccc1 1772573801 LSPWNUFAMRQEQU-XMMPIXPASA-N 450.560 3.911 0 1 JHAF O=C(O)c1ccc(CN2CCC(NC(=O)c3cc(Br)c(Br)[nH]3)CC2)cc1 1772578405 MHUACSWBVKTBCT-UHFFFAOYSA-N 485.176 3.632 0 1 JHAF CCCC[n+]1ccn(CC2=C(C(=O)OC)[C@H](c3ccc(F)cc3Cl)NC(c3ccccn3)=N2)c1 1772584880 XJAWBSCWQUUWNA-QHCPKHFHSA-O 482.967 3.982 0 1 JHAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N[C@H]1C[C@H](NC(=O)OC(C)(C)C)C1 1772625625 APMKLXLBNBDHBU-SHTZXODSSA-N 462.554 3.687 0 1 JHAF Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C 1857558788 DCHQNZAIUFIFEB-UHFFFAOYSA-N 478.551 3.675 0 1 JHAF CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1nnnn1C 1857585819 CEGWQMRNALOTDI-UHFFFAOYSA-N 489.920 3.786 0 1 JHAF C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccnc(C(F)(F)F)c4)cn3)CC2)n1 1857617720 QYFVIEPPQXOCDK-GXTWGEPZSA-N 477.422 3.861 0 1 JHAF COc1ccc(-c2ccc3[nH]ccc3c2)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1857637372 NKSUUZMGFHXCSH-ZJSPYRCASA-N 481.501 3.710 0 1 JHAF COc1ccc2c(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c[nH]c2c1 1857746356 HIERWWWDUQGXQN-QHCPKHFHSA-N 480.012 3.962 0 1 JHAF O=C(O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O 1857774027 PZVBDABMQKIHCN-UHFFFAOYSA-N 454.236 3.692 0 1 JHAF C[C@@H]1CCCC=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@H](OC(=O)CC(=O)O)CC=CC=CC(=O)O1 2356410033 ZJSLOGHFCRASLO-SBFWRKJZSA-N 488.577 3.718 0 1 JHAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356587048 WVETXGXKZHRROU-NZWATKMMSA-N 497.698 3.606 0 1 JHAF Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c(C)o1 6577116 QQEZBQXYOMTHMY-UHFFFAOYSA-N 459.594 3.914 0 3 JHAF Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)C[C@H]2C)c1 3014846 RBVPZCUMZKCMTB-NDUHRLLKSA-N 455.558 3.657 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)c2c(-c3ccccc3)noc2C)C1 4202182 BQULMFMPDNMZLK-GGAORHGYSA-N 476.577 3.948 0 1 JHAF O=C1CN(S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCN1Cc1cc2cnccc2[nH]1 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COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169695616 OUPOYMKHCZTLMC-FCHUYYIVSA-N 477.517 3.569 0 1 JHAF Cc1ccc(-n2nc([C@H]3CCCN(Cc4cn[nH]c4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204745690 UPLCCYCVVMIKJC-FQEVSTJZSA-N 481.564 3.578 0 1 JHAF Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1ccn2nc(-c3cccnc3)cc12 224243572 PXYWBBAQOUVGFV-UHFFFAOYSA-N 479.544 3.979 0 1 JHAF Cc1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2)CC3)nn1C 224941339 GEGBULDNFJOMON-UHFFFAOYSA-N 451.538 3.829 0 1 JHAF COC(=O)c1cc2[nH]c(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)nc2cc1OC 586956875 YDNRFOGHYGDELK-UHFFFAOYSA-N 493.541 3.785 0 1 JHAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc1)CC2=O 587485042 JACJMTCQMMGLHC-CPJSRVTESA-N 487.574 3.853 0 1 JHAF CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587547762 RPIKGCPYPPHYBJ-AVRDEDQJSA-N 452.260 3.988 0 1 JHAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCNC(C)=O 587753665 HTTQJIOYMNPPIA-GTJPDFRWSA-N 451.336 3.735 0 1 JHAF O=C1N[C@H](CN2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)N[C@@H]2S[C@@H]3CCC[C@@H]3[C@@H]12 618013454 QIZLRLPSJHVOJD-SJXOJBSRSA-N 483.465 3.690 0 1 JHAF COc1cccc([C@@]2(Cn3cnc4sc5c(c4c3=O)CCCCC5)c3c(cnn3C)CCN2C)c1 963954494 KWJXLXXKGANNKE-MHZLTWQESA-N 489.645 3.901 0 1 JHAF COC(=O)N1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)cc3)c2)CC1 1772574260 WRZSCHMPRIUUGL-XMMPIXPASA-N 474.561 3.740 0 1 JHAF CCn1ccc(=NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCOC)c3c2)[nH]1 1857592333 SMQUOPXEIOUYLA-UHFFFAOYSA-N 495.583 3.858 0 1 JHAF Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)[C@H]1CC(=O)N(C)C1)c1cccs1 1857768798 GDZHRXYFRYYKHQ-CUUWFGFTSA-N 498.697 3.665 0 1 JHAF C[C@H](CC[C@@H](C)[C@](C)(O)CO)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356481145 FSLAGWRIZCKREO-ACUZLSGDSA-N 466.703 3.888 0 1 JHAF CC(C)(C)c1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@H](NS(C)(=O)=O)C[C@@H]2C(=O)N3)cc1 2356820066 FHVFJLITTPYWDV-NZQKXSOJSA-N 481.618 3.629 0 1 JHAF COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(O[C@@H](C)C(=O)NCC(C)C)=CC1=C4C=CN3 2356821866 JOOXAWYIISUHJA-HNNXBMFYSA-N 474.537 3.736 0 1 JHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(C)c3ccc(OC)cc3)c21 9673103 JYYSGTRVRWQHSW-UHFFFAOYSA-N 453.358 3.582 0 3 JHAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4211459 UQQWKUIQOAXPNG-RZUBCFFCSA-N 455.942 3.615 0 1 JHAF COc1cccc(OC)c1N1CCN(CCC2CCN(C[C@@H]3COc4ccccc4O3)CC2)C1=O 13813729 GDFJXSNFSJUFOA-OAQYLSRUSA-N 481.593 3.888 0 1 JHAF COc1cc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc(OC)c1OC 15272030 PGLVKIQODAEYPR-SFTDATJTSA-N 488.533 3.585 0 1 JHAF biogenic COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC 26014711 XOVWJSJPGSUEGT-FQEVSTJZSA-N 453.583 3.963 0 1 JHAF COc1cc(Cl)c(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)cc1OC 27991486 MZZBSTGGDUQDAN-UHFFFAOYSA-N 477.410 3.935 0 1 JHAF COC(=O)[C@@H]1CCCN1Nc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12 28337471 CSFHWKUVGQGGNV-SFHVURJKSA-N 462.460 3.996 0 1 JHAF CC(C)(C)OC(=O)NCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 28525604 QKNLXLITLKKTTC-ZXQKHQISSA-N 496.652 3.505 0 1 JHAF COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(C(F)(F)F)cc2)[C@@H]1O 29396511 VJYLHVYFQVOBLB-FUPPJEDESA-N 492.498 3.890 0 1 JHAF C[S@](=O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1 34209541 SXHFVJNXGCUJRL-MHTXLSKPSA-N 470.016 3.574 0 1 JHAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(C(N)=O)c2)nc1 36338758 RTYBDSFNSYNBEF-UHFFFAOYSA-N 476.436 3.716 0 1 JHAF COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(Nc3ccccc3)c2cc1OC 40917880 ZZVPCGYSNABJAC-UHFFFAOYSA-N 459.506 3.946 0 1 JHAF CCc1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N2CCCCC2)cs1 82072538 NDRGEALZELWLCJ-FQEVSTJZSA-N 486.638 3.913 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95714507 XNUYXRHNQBBEGR-IEGUWTFLSA-N 464.603 3.603 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1 95728819 FWDOTTFHGVTPPA-PBZUXAKVSA-N 477.605 3.731 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CCN(C(=O)C2CCC2)CC1 95793801 PWUXFYQVQTYJGR-HSZRJFAPSA-N 479.621 3.523 0 1 JHAF O=C1C[C@@H](c2ccc(Cl)cc2)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 103155089 LTFWXVXAFGXSFI-IBGZPJMESA-N 451.876 3.981 0 1 JHAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)c1 117334456 XWYNXWXBCGSYQJ-HSZRJFAPSA-N 471.026 3.861 0 1 JHAF CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)cc1)[C@@H](N)CC2 140428476 PTNNMRLJKAATPS-GOTSBHOMSA-N 451.032 3.990 0 1 JHAF Cc1ccc2c(n1)SC/C=C/COc1ccc(cc1Cl)C[C@@H](C(=O)NC1(C#N)CC1)NC2=O 141963291 MXUDKNYRTZVWLU-PHXNAMCJSA-N 482.993 3.598 0 1 JHAF CCNc1ncc(-c2ccc([C@@](C)(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)cn1 200229213 SRXUXZDZJCWVJC-AREMUKBSSA-N 486.580 3.626 0 1 JHAF CC(C)[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN(C)C 206901543 IHVMZZYBVXACCU-HXUWFJFHSA-N 452.382 3.798 0 1 JHAF C[C@H]1C[C@H](Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1 223530300 CFPMZEBTHNVGGA-AVBTWRTFSA-N 458.921 3.659 0 1 JHAF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 299879508 KUGQTMGAYFMDKB-NKHOYCFXSA-N 472.494 3.546 0 1 JHAF O=S(=O)(c1cc(Br)cc(-c2nc3ccc(Cl)cc3[nH]2)c1F)N1CCOCC1 587137023 OXDHGQMYABDYQF-UHFFFAOYSA-N 474.739 3.806 0 1 JHAF O=S(=O)(Nc1ccccc1-c1nc2nc(Br)c[nH]c-2n1)c1cc(F)ccc1F 587140795 QSEBRMZOSFASAZ-UHFFFAOYSA-N 466.267 3.813 0 1 JHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 587872655 PTEPVHSZELEZOV-GOSISDBHSA-N 457.527 3.829 0 1 JHAF COC(=O)c1cccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1Br 962633994 HMOOVBBDAFDINR-WMZHIEFXSA-N 469.335 3.972 0 1 JHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC(N2CCOCC2)C1 1772620943 KZWVIMUVSQUGHR-UHFFFAOYSA-N 458.440 3.598 0 1 JHAF COc1cc(/C=C/C(=O)N[C@H](CC(C)C)NC(=S)Nc2cccnc2)cc(OC)c1OC 1772651848 ONBRRONSBZEIRL-IBDYFIJFSA-N 458.584 3.596 0 1 JHAF CCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 1857640072 PVDNMYIFAZVSLI-IBGZPJMESA-N 472.485 3.612 0 1 JHAF CN1c2ncccc2N(Cc2ccccc2C(F)(F)F)C(=O)[C@H]1Cc1ccc(C(N)=O)cc1 1857641525 QAGAFQLVEATCTL-HXUWFJFHSA-N 454.452 3.794 0 1 JHAF COc1cccc(/C(=C2/C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)c2ncc[nH]2)c1 1857746343 DWVUSHQIGRMJJT-YSBOMUIGSA-N 480.524 3.793 0 1 JHAF CN(Cc1ccccc1)Cc1cc(C[C@@H]2CNCC[C@@H]2CC(=O)NCc2ccc(F)cc2)no1 2356853514 RGYNHAVMFVTZKN-DHIUTWEWSA-N 464.585 3.920 0 1 JHAF NS(=O)(=O)c1ccc(CCNc2ccn3nc(-c4cccc(C(F)(F)F)c4)cc3n2)cc1 61904145 YKANXQJJVUGRCZ-UHFFFAOYSA-N 461.469 3.717 0 3 JHAF COc1cc(/C=C\C(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC 38233376 PLZLLRPGNBZDSI-NNPAEKPASA-N 481.545 3.730 0 1 JHAF Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1 40880425 VJHXJEDXSPNSEK-HXUWFJFHSA-N 480.608 3.712 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CCCN(O)C1 45287257 XWEJEFXIDWSXKS-ZWEKWIFMSA-N 489.607 3.641 0 1 JHAF O=C(NCCCc1ccncc1)N(CCN1CCOCC1)CCC12CC3CC(CC(C3)C1)C2 58603682 LMMNTCNHWQPJLR-UHFFFAOYSA-N 454.659 3.965 0 1 JHAF O=C(NCc1ccc(C(=O)N2CCCNCC2)cc1)c1coc(-c2ccc3ccccc3c2)n1 82081876 CCRSZNWGTXHOQE-UHFFFAOYSA-N 454.530 3.860 0 1 JHAF O=C(NCC[C@@H]1CC[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95907021 HAXCBELUUVWPRR-XKGZKEIXSA-N 482.915 3.860 0 1 JHAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCC(O)CC2)nc1 96170168 MFXBYOMIHYWNCZ-UHFFFAOYSA-N 488.975 3.930 0 1 JHAF COc1ccc2c(c1)CC[C@H]1N=C(NC(=O)[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@@H]21 100846181 JITQXERYAISVPC-BWSHLYMBSA-N 495.645 3.797 0 1 JHAF CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnn(C)c4)cc23)c1F 113510614 CDTPHMCLJVYHFH-UHFFFAOYSA-N 473.505 3.870 0 1 JHAF Cc1cc(C(C)C)nc(N2C[C@@H]3CN(C(=O)c4cc(C(C)C)ccc4-n4nccn4)C[C@H]3C2)n1 116824927 ABWMSPCTSXQCBA-SFTDATJTSA-N 459.598 3.821 0 1 JHAF C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C 255219497 IHDHCFQKFYMCDW-BAYRFPSKSA-N 492.653 3.676 0 1 JHAF COc1nccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 586924908 ANYQRGLIFUWDGS-UHFFFAOYSA-N 472.567 3.807 0 1 JHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(C(=O)N(C)C)cc4[nH]3)ccc2s1 587034675 XWDXFSLJQJBVGP-UHFFFAOYSA-N 480.546 3.811 0 1 JHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc4nc(O)[nH]c4cc3[nH]2)CC1 587091667 MESRXYXZJVCOPP-UHFFFAOYSA-N 455.437 3.950 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355591 YSWVFTNERKPWJP-SHQCIBLASA-N 494.471 3.935 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(CN1C(=O)c3ccccc3N/C1=C\N1CCOCC1)CC2=O 587473898 CTYAFTVZCRMKSO-HTCWZNLXSA-N 477.561 3.768 0 1 JHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cccc(O)c2C(=O)c2c(O)cc(C(=O)O)cc21 587480890 LMFAGDYHGUZUBD-SANMLTNESA-N 460.438 3.908 0 1 JHAF CO[C@H]1CC[C@@H](OC)[C@H]2C[C@@H](CCNC(=O)C3(c4ccc(Cl)cc4)CCCC3)C(=O)N[C@@H]12 618016602 ISKTUXPRBPHXNB-CNPJFBIHSA-N 463.018 3.603 0 1 JHAF Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1 653781581 HGUWLKIMYDVIHQ-UHFFFAOYSA-N 474.671 3.662 0 1 JHAF CNC(=O)[C@H](C)Oc1ccc(Br)cc1[C@H]1c2cc(OC)c(OC)cc2C[C@H](C)N1C 962636361 SADFFVCHKGUDMY-FBJOKTGGSA-N 477.399 3.945 0 1 JHAF O=C(O)C1=C[C@@]2(C(OCc3ccccc3F)=CO1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962671688 SELDWKCIXFGMNL-SXOMAYOGSA-N 490.487 3.725 0 1 JHAF Cc1nn(C)cc1C(=O)[C@H](C)[C@]1(c2cn(C)nc2C)c2cccc(Br)c2CCN1C 963269039 DOZLJNQPQPGCDJ-LFVRLGFBSA-N 470.415 3.783 0 1 JHAF O=C1CCC2(CCC3(CC2)c2[nH]c4ccccc4c2C[C@@H](C(=O)O)N3C(=O)c2ccccc2)N1 963441107 AAYLQVVFCICJIL-HTFLBPPUSA-N 457.530 3.738 0 1 JHAF Cn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(Cl)c3)c(F)c2)c1 1772592996 WFGRPHAMSUTELF-HXUWFJFHSA-N 484.894 3.521 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)O)c1NS(=O)(=O)c1ccc(C)cc1 1772643214 IAXNKHPWPMMDJL-UHFFFAOYSA-N 490.559 3.612 0 1 JHAF COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCCN1CCOCC1 1857572544 BSXFQGNEBRWKIV-PDGQHHTCSA-N 459.340 3.661 0 1 JHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cc(C)[nH]n4)cc3s1)CCNC2 1857605531 GOZBVBPCBQUQIG-UHFFFAOYSA-N 496.662 3.934 0 1 JHAF CC(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@@H]([C@H](C)O)CC[C@@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356595408 FVYQZNYKHALJGD-SWHRIEORSA-N 492.653 3.531 0 1 JHAF COc1cc(CC[C@@H](C[C@H](O)CCCCCCC2=c3ccccc3=NC2)OC(C)=O)ccc1O 2356859772 TYJMEOBTYFDIMQ-RPWUZVMVSA-N 467.606 3.841 0 1 JHAF O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O 15944120 IVHQUTLCSOSBGD-UHFFFAOYSA-N 489.597 3.505 0 3 JHAF Cc1ccccc1NC(=S)NN/C=C1\C=Nc2ccc(S(=O)(=O)N3CCCCC3)cc21 15974100 LBYMYILIXIKOGN-BMRADRMJSA-N 455.609 3.718 0 3 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)c1ccccc1CCc1ccccc1 61904479 RJCNNHOVGZXNTN-DEOSSOPVSA-N 468.600 3.643 0 3 JHAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@H]1CCCO1)c1cc(C(=O)NCc3ccccc3F)ccc1O2 787878 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O=C(NCc1ccc([S@@](=O)c2cccc(OC(F)(F)F)c2)cn1)c1ccc2nccn2c1 223400347 MKTLTCLZNQBCHB-YTTGMZPUSA-N 460.437 3.725 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cccnc2Oc2ccccc2)C1 299882773 QHYYLEUEOFOAQV-KIFXHHALSA-N 483.609 3.797 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587378871 WRVYCBXGZKDBBN-HXAGEGRHSA-N 495.528 3.912 0 1 JHAF COC(=O)Cc1c(C(=O)OC)c(OC)n(CC[C@@H](c2ccc(F)cc2)c2ccco2)c1OC 587945956 QCMUFBUBMWRZDE-KRWDZBQOSA-N 459.470 3.962 0 1 JHAF C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc([C@H]3C[C@@H](N4CCCOCC4)C3)n2)C1 653778408 OQQQQNTWFLWMNZ-ICKUNSISSA-N 492.546 3.629 0 1 JHAF O=C1C[C@H]2[C@H](C[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)O1 962762603 JQVWZMXYFBJOKK-MYBSLXOZSA-N 473.447 3.551 0 1 JHAF CCOC(=O)c1nocc1[C@]1(c2ccc(Cl)cc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963027364 NWJVVIGQWIIBCI-JBEBIEQOSA-N 451.910 3.850 0 1 JHAF COC(=O)C[C@H](C)[C@@H]1c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963809513 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FRWGOOHSKJKRKQ-SANMLTNESA-N 483.678 3.705 0 1 JHAF O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(OC(F)(F)F)c1 26664941 QPVLXBDULRLXSO-AWEZNQCLSA-N 471.240 3.919 0 1 JHAF Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCN3CCOCC3)ncn2)s1 28386110 GROXMMDEKZLOIW-UHFFFAOYSA-N 473.990 3.635 0 1 JHAF CN(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21 28569543 SVYKCTNVXJIYRM-UHFFFAOYSA-N 496.615 3.513 0 1 JHAF CN1CCC(=C2c3ccccc3C=Cc3ccc(C(=O)OCN4C(=O)CN(C)C4=O)cc32)CC1 31429875 LEHDAQHCDVGZCX-UHFFFAOYSA-N 457.530 3.706 0 1 JHAF CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CC)CC3)n2)cc1 38515187 SUIPNNKRHBDYHW-UHFFFAOYSA-N 466.615 3.893 0 1 JHAF Cc1nc2nc(C(=O)NCCc3ccccn3)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58568561 JGJABGSOYWQCSC-UHFFFAOYSA-N 455.349 3.838 0 1 JHAF in-vitro COc1cc2nc(NCCCCO)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82124947 ZAUCUCVEKOFCJJ-UHFFFAOYSA-N 465.598 3.908 0 1 JHAF CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 82180642 KJIBVUAGBKMWTN-IFMALSPDSA-N 473.614 3.800 0 1 JHAF Cc1ccc(NC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cn1 95578588 UHOYKCYIEJKZFY-PNTBWQCASA-N 455.562 3.908 0 1 JHAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)NC1CCCCC1 95661956 CQIBVYHVEGTDTB-FEGXGRLVSA-N 471.598 3.538 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95687431 JHGNJNSIMGGNPB-GLDPYIMESA-N 487.641 3.948 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@@H](CO)N3)c1 95877598 QKOKZUKIZKQYNG-DFCKQENNSA-N 491.613 3.594 0 1 JHAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCC(O)CC2)s1 96170186 IFFPEDZIVRPSJR-UHFFFAOYSA-N 495.004 3.992 0 1 JHAF CCCCCCc1nc2ccccc2c(=O)n1N[C@@H](O)c1c(O)c2cccc3c2n(c1=O)CCC3 101350502 UTSFQGZLZKBDOC-VWLOTQADSA-N 474.561 3.721 0 1 JHAF COC(=O)c1ccccc1S(=O)(=O)N[C@@H]1CCCCCCCCCCC(=O)NCCC1 103204982 UIVCLPPVRRGLNX-LJQANCHMSA-N 452.617 3.931 0 1 JHAF O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1 114829419 VELFCBGDPDMRNV-UHFFFAOYSA-N 489.576 3.509 0 1 JHAF CC(C)(C)[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149142563 VWAUFSHQYYNNEY-REDKUUPNSA-N 493.574 3.827 0 1 JHAF O=C(C[C@@H]1CCCO1)N1CCC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166680160 DKRIEHZTPOGQQC-GOTSBHOMSA-N 450.539 3.568 0 1 JHAF CCOc1cc(OC)nc(CCCn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)n1 201574534 BNBOEZSHJCDQQW-UHFFFAOYSA-N 462.510 3.929 0 1 JHAF COc1ccc(-n2nc(C3CCN(C(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204767300 CHDWQRXIWUQFIJ-UHFFFAOYSA-N 459.554 3.764 0 1 JHAF CN1CCCN(c2cnc3ccc(Sc4nnc5ccc(-c6cnn(C)c6)cn45)cc3c2)CC1 204936656 KODNKVYGOJLHDP-UHFFFAOYSA-N 470.606 3.971 0 1 JHAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nncn5c4)c3c2)C1 205008176 VZJKSDJVERPOPJ-LJQANCHMSA-N 499.550 3.815 0 1 JHAF CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C 255224063 KTUQOEPNJJMHIM-KQQFGSTISA-N 490.637 3.740 0 1 JHAF CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)CC1 299867077 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CN(C)C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857746371 KHMXQKACLGIYMG-MTCRFPMVSA-N 459.550 3.548 0 1 JHAF C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1 1857755753 LZKHGZOJRVSIFE-UHFFFAOYSA-N 459.510 3.825 0 1 JHAF Nc1ncnc2oc(CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)cc12 1911581085 GAPCVLNUFAUNLX-PKTZIBPZSA-N 496.656 3.674 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCC(Cc3ccccc3)CC2)cc1 2356300145 BDTXYCDTSCHCQH-PFBJBMPXSA-N 481.706 3.938 0 1 JHAF CC(=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)[C@@H](C)CO 2356389912 KPNZIJDIWSLXBI-WNSMTPAGSA-N 478.714 3.910 0 1 JHAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@H](C)[C@H]2[C@H]1O 2356442365 ZWEFTVQNBKUNOC-WEDDPCQVSA-N 492.682 3.780 0 1 JHAF O=C(N[C@@H](c1ccc2c(c1)OCO2)c1ccccn1)C1CCN(CCOc2ccccc2)CC1 61905106 LZSPANQDCRLTRD-SANMLTNESA-N 459.546 3.807 0 3 JHAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccs2)on1 61907859 SKMKULCGGQLZJF-HNNXBMFYSA-N 461.521 3.633 0 3 JHAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4208191 OUSGSTBIYBNLNM-AVCGJXAMSA-N 455.942 3.568 0 1 JHAF COc1ccc([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1 13975807 IKALVLPAIVXDBO-OAQYLSRUSA-N 466.582 3.663 0 1 JHAF Cc1c(C(=O)O[C@H](C)C(C)(C)C)cn2c1C(=O)N(CCCN1C(=O)c3ccccc3C1=O)CC2 28569665 ROMSHOSVARFTHC-QGZVFWFLSA-N 465.550 3.530 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1N1C[C@H](C)N[C@H](C)C1 38217356 IAAHOBVHBHRXHC-GASCZTMLSA-N 468.417 3.754 0 1 JHAF CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2ccccc2)CC1 53175308 WEGJNZLVHYKSCD-HSZRJFAPSA-N 489.620 3.525 0 1 JHAF Cc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@@H](C)C(F)(F)F)CC2)cc1 53298448 YRKJFINZSLAPHA-INIZCTEOSA-N 470.513 3.691 0 1 JHAF CCOC(=O)[C@@H]1[C@H](c2ccco2)N[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 58482455 AHANKRVWHIRVSX-QIJZPMMNSA-N 477.922 3.510 0 1 JHAF Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)n1 68205667 BFTMMWIOZBKLSX-UHFFFAOYSA-N 456.462 3.555 0 1 JHAF O=C(NCCO)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82210062 JYAXOAGUAJFREV-UIOOFZCWSA-N 464.606 3.571 0 1 JHAF CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)nn2)C1 95579900 WINOSGHDWKCXJU-IALFWVKVSA-N 476.968 3.648 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccccc1F)CC31CCN(C(C)=O)CC1 95865766 LQCWQFCXWSHFPJ-QHCPKHFHSA-N 494.567 3.787 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100679079 MJYGWZVRAODBCA-PQZIIDKGSA-N 485.550 3.827 0 1 JHAF COc1cc(Br)ccc1NC(=O)[C@H]1CC[C@H](N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)CC1 101472771 MQSKTYIAEHICGV-XODJYMIYSA-N 475.383 3.986 0 1 JHAF O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CN(CCCN2CCCCC2)C3=O)s1 103238456 MSXSYWCHZDISNK-XSFVSMFZSA-N 466.632 3.592 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)Cc2ccccc2OC)C1 104638901 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XSEROXDMASAMNZ-ZDUSSCGKSA-N 461.545 3.501 0 1 JHAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cncc(F)c3)nc1-2 587176955 KBDPLXJKSGECEU-UHFFFAOYSA-N 455.432 3.687 0 1 JHAF COc1cc2c(c(O)c1OC)C(=O)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)[C@H](c1ccc(O)cc1)O2 587414038 VDBQSRPUQFWCLV-IZZNHLLZSA-N 477.469 3.726 0 1 JHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCN3CCN(C)CC3)c(OC)c1)CC2=O 587474890 KTJVQYVARFTCMB-XMMPIXPASA-N 454.567 3.686 0 1 JHAF CCN(CC)CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587585659 FPWYRCMJGAKDAM-YIXXDRMTSA-N 458.514 3.938 0 1 JHAF CCOc1ccc(-c2nn(C(=O)c3cccc(S(C)(=O)=O)c3)c(=O)c3ccccc23)cc1OCC 587670269 RMSXDJRITKWFHJ-UHFFFAOYSA-N 492.553 3.953 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(CO)cc12 587824987 FDRBTJDJONTZMB-APXPCNQMSA-N 484.321 3.862 0 1 JHAF Cc1onc(C(=O)O)c1COc1cccc([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962640596 WQSWABUISHYXNX-APWZRJJASA-N 492.406 3.847 0 1 JHAF Cn1cccc1[C@@]1(C(=O)Nc2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962982327 WZFNOSCZROBVIL-KSFYIVLOSA-N 481.833 3.716 0 1 JHAF CC(C)CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1 1857604255 UTCXCESWTODWFH-UHFFFAOYSA-N 450.583 3.953 0 1 JHAF CCCCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2c(F)cc(N3CCOCC3)cc21 1857632156 ANOJTVKVMKWCSX-UHFFFAOYSA-N 455.505 3.846 0 1 JHAF CO[C@@]12C(=O)N(C)C(=O)[C@@]1(O)c1c([nH]c3cc(Cl)ccc13)-c1[nH]c3cc(Cl)ccc3c12 2356540818 AFSTYHWLXPLSTJ-VXKWHMMOSA-N 456.285 3.665 0 1 JHAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61895499 RGQXXFQBAZLOBC-OAQYLSRUSA-N 469.390 3.731 0 3 JHAF CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@@H](CC(=O)NCCCCc2ccccc2)C1 61922983 BBHBTHIIYQYCFQ-HSZRJFAPSA-N 471.642 3.543 0 3 JHAF CCC(=O)N[C@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2cccc(OC)c2)cc1 95796819 TWFLBCPNUFYLDA-NRWDCXGPSA-N 453.579 3.887 0 3 JHAF COc1cc2c(cc1OC)[C@H](C)N(C(=O)C1=CC3=N[C@@H](c4ccco4)C[C@H](C(F)(F)F)N3N1)CC2 104037826 TZWANWMLWGNUCN-CQURBHOASA-N 490.482 3.921 0 3 JHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153914 GDKMJOQOXBDRDE-FBQMUFCQSA-N 474.557 3.906 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1 4202225 SQAPCTCGSIQRKN-LOSJGSFVSA-N 481.637 3.667 0 1 JHAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCN1CCOCC1 4213431 FLJOVAZSAOGUFR-FCHUYYIVSA-N 496.446 3.920 0 1 JHAF C[C@H](C(=O)NCc1cccc(Cl)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15954707 QFYFVHRCQZYWLM-JBEBIEQOSA-N 450.926 3.562 0 1 JHAF biogenic C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCc1ccccc1 16033086 WNXWJLWKBXGRKS-YJIIWGRFSA-N 492.579 3.501 0 1 JHAF biogenic CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCc4ccccc4)cccc3nc2-1 27985596 BQOKDXHWOQHHTC-NDEPHWFRSA-N 452.510 3.865 0 1 JHAF CCOc1nc2c(n1Cc1ccc(OC)c(Br)c1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12 28263295 LUSMKVRUULITST-CVEARBPZSA-N 488.386 3.674 0 1 JHAF O=S(=O)(N[C@@H]1[C@H]2CC[C@@H]1Cc1ccc(OCCN3CCOCC3)cc1C2)c1ccc(Cl)s1 38140952 HLOHGSQIYIKVGL-STSQHVNTSA-N 497.082 3.584 0 1 JHAF C[C@@H](C(=O)N[C@H]1CCc2ccccc21)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 40781825 HSUDJYJGWBMESB-DQXHVOOISA-N 453.542 3.927 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCCNC1 45245404 ACQZNRIKGPGXLO-WEWMWRJBSA-N 473.608 3.539 0 1 JHAF O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCCCC3)cc2c1=O)NCC1CC1 58581991 VHWOUBBSAQAJCE-UHFFFAOYSA-N 474.605 3.845 0 1 JHAF CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21 66079821 JGVXSQJYBQAPAE-UHFFFAOYSA-N 473.581 3.729 0 1 JHAF O=C(NCCN1CCCCC1)c1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1 66102681 CSYABRYHFJNINH-UHFFFAOYSA-N 462.575 3.765 0 1 JHAF FCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@@H]1c1ccccc1 78937997 KSKJMSAKVZSMMV-PKOBYXMFSA-N 450.440 3.570 0 1 JHAF in-vitro Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCCC3)co2)cc1 82069081 HFNBYBJJEZFPIM-HSZRJFAPSA-N 460.578 3.593 0 1 JHAF COCCCNC(=O)c1cnc(NC2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143177 WXDRLAFMTUFJMI-UHFFFAOYSA-N 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COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587762954 VWAHGFLJKXBTES-VUCVNMQBSA-N 471.367 3.748 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1COC[C@H]2CN(C(=O)OC(C)(C)C)C1 587769515 BIQIDZHCMQDSFS-BPLDGKMQSA-N 455.368 3.831 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)NCCCN(C)C)cc2)N1 587842652 VLFRXEWDHUALDH-IVZQSRNASA-N 498.462 3.616 0 1 JHAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 653811142 VXRJZMFRYGYVLD-MRXNPFEDSA-N 461.567 3.944 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccccc2Br)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962625558 FHYSWHWPOLFTOX-PSLXWICFSA-N 476.367 3.719 0 1 JHAF CCOC(=O)c1cnc(SC[C@@]2(c3ccccc3Cl)NCCc3c(C(=O)O)cccc32)nc1N 963120297 GHZWSVYFFYPISB-XMMPIXPASA-N 498.992 3.769 0 1 JHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(C[C@@H]3CN(C(=O)OCc4ccccc4)C[C@@H]3C2)N1 963234356 QKJGZPRLVZUUAU-LPGBLCNHSA-N 457.530 3.708 0 1 JHAF CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CC4)nc3)c12 1911572528 BMLWIABJRSYZDK-UHFFFAOYSA-N 479.537 3.758 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](CC=C6C=CCC(=O)[C@@]65C)[C@]3(O)CC[C@@H]24)C1 2356484198 LNINXSFPCHLADE-UTJMFECVSA-N 466.574 3.973 0 1 JHAF O=C(C(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1cccc(C(F)(F)F)c1 199719697 YYOVUIGBNQGQGO-UHFFFAOYSA-N 458.358 3.892 0 3 JHAF CCNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5cccc(C)c5)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O 203468648 HSDRMXGCZHOQHC-NSXWQBIQSA-N 474.605 4.000 0 3 JHAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1 3981121 VQONUBDWMCYZGY-JWQCQUIFSA-N 480.586 3.837 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4152957 YKYWMNVONDWXSJ-OQZHBAMCSA-N 498.576 3.623 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3ccc(N(C=O)CC(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O 13678952 MWUVXEIKWYLKQE-UHFFFAOYSA-N 487.560 3.580 0 1 JHAF COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(C(C)(C)C)on1)CC2 15673257 LGKIECRZRDSAGV-HKUYNNGSSA-N 455.599 3.733 0 1 JHAF biogenic Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1 28526860 SEULIANDYJKOAE-UHFFFAOYSA-N 463.448 3.540 0 1 JHAF CN1CCN(CC(=O)N[C@@H]2CC3(N4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 40876958 SXHNMZJTEGNNGW-ABQAWVCCSA-N 486.704 3.935 0 1 JHAF CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 66102381 UXIMHFFPUFDJNE-OAHLLOKOSA-N 450.919 3.696 0 1 JHAF O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H](c1ccc(F)cc1)N1CCN(CCO)CC1 71316690 FXLVCFKAPGAMBT-RUZDIDTESA-N 495.982 4.000 0 1 JHAF CCCCOC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085573 QTOYHCLAHULLEG-NRFANRHFSA-N 450.491 3.986 0 1 JHAF CC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)n2CCCO)C(N)=O 82191220 UWRRXONOKVOWAP-IBGZPJMESA-N 491.514 3.811 0 1 JHAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82208487 RTPPQPBWCAZLSD-HSZRJFAPSA-N 454.530 3.694 0 1 JHAF C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82218615 QEEUOLOLRMBWNK-PUUVEUEGSA-N 472.585 3.579 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)CC1CCCCC1 95847672 RZKDUVXCVDUJNN-RRQZXNHTSA-N 471.642 3.767 0 1 JHAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95874078 AIERNOQMONCKOA-OYUWMTPXSA-N 477.630 3.503 0 1 JHAF CCN(Cc1ccccc1)c1nccc(-c2sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc2C)n1 98196413 UHTCYYZDKLDSFJ-DEOSSOPVSA-N 479.610 3.807 0 1 JHAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)[C@@H]1CC[C@@H]2[C@H]2C[C@@H]21 100679252 FRZNUZUVDOGPJZ-GNWGRXFHSA-N 475.555 3.885 0 1 JHAF C[C@H](NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)c1ccc(F)cc1 104567465 AYFORUGYZULLIX-HYVJGQCMSA-N 454.546 3.673 0 1 JHAF O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)[C@H]1C(=O)c1ccc2c(c1)OCO2 108673592 LICGJCUUQCRLQP-SFTDATJTSA-N 493.313 3.725 0 1 JHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(I)cc5[nH]4)c3N)ccc2[nH]1 146538214 XVPPCNTYUSCWJA-UHFFFAOYSA-N 482.285 3.956 0 1 JHAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1 169309313 BBUVDDPUURMFOX-MAEOIBBWSA-N 471.565 3.746 0 1 JHAF C[C@H](NC(=O)c1cncnc1)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709632 DWBCYXRRBGKPHO-KKSFZXQISA-N 469.492 3.664 0 1 JHAF CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncncc4CC(N)=O)n3)cc2)CC1 201631285 HLOWFHBKYPJYFW-UHFFFAOYSA-N 499.541 3.651 0 1 JHAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(Cl)c(C(F)(F)F)c4)nc23)N1 205029945 UTDYMTRMVYOYIR-RZNTYIFUSA-N 477.834 3.900 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC4CCOCC4)c3Cl)C2)cc1 261075969 AXQGRMWOGKINJL-MGPUTAFESA-N 460.962 3.543 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc4c(cc3[nH]2)OCO4)c1 586930203 HSLFKUHIQYAKBI-UHFFFAOYSA-N 456.568 3.979 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4c(F)cnc(Br)c4[nH]3)cccc12 586942497 WPQQIXLJNRWXLS-UHFFFAOYSA-N 478.347 3.557 0 1 JHAF C[C@@]1(c2ccc(N3CCN(CCO)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342973 IMGPSVHIXQDSTA-IAPPQJPRSA-N 476.548 3.920 0 1 JHAF CCOC(=O)COc1c(Br)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587411601 FKHACSXCLRTSDQ-SZNDQCEHSA-N 477.307 3.897 0 1 JHAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(OCC(N)=O)c(OC)c1)CC2=O 587455806 GHDRAQSERIYANF-QGZVFWFLSA-N 464.312 3.686 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)cc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599633 HBGNTEHLOWLVED-WIOPSUGQSA-N 450.443 3.830 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)nc2)N1 587713187 MNGUTRLDXHDCSM-QGHHPUGFSA-N 481.309 3.824 0 1 JHAF CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)[C@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587759412 SYEFEGUGNWHIOH-ZWTFIKMHSA-N 450.352 3.533 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587761043 NJYOQHDSFMDWPP-BRZCCTTDSA-N 471.367 3.748 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587761314 PEOXKIZGHNYVJX-HCQWSFJTSA-N 471.367 3.748 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC[C@@H]2C(=O)O)N1 587765472 CMGLOPVJVJGJPY-JNHSQIPHSA-N 457.340 3.659 0 1 JHAF COc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3cc(F)ccc23)cc1N1CCNCC1 653721910 DZPZTKVIYIQNPS-UHFFFAOYSA-N 471.598 3.653 0 1 JHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2ccc(Cl)cc2)(C2C(=O)N(C)C(=O)N(C)C2=O)N1 962949094 PFGRBEZEMHUBFR-CPJLOUKISA-N 464.953 3.656 0 1 JHAF COc1ccc2c(c1OC)[C@@](C)(c1ncncc1Br)N(C(=O)c1ccccc1N)CC2 963148990 CYSHAJUTGVLSPN-QHCPKHFHSA-N 483.366 3.801 0 1 JHAF COc1ccccc1[C@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963226087 KHTZRQVQGSRATL-HANSOEIWSA-N 460.530 3.977 0 1 JHAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)C(Br)=COc2ccc(Br)cc21 963523309 GXWCRHAQILYQGJ-ORAYPTAESA-N 481.140 3.934 0 1 JHAF COc1ccc(NC(=O)CN2CCC(C[C@@H]3Cc4cc(OC)c(OC)cc4C3=O)CC2)cc1OC 1772606051 NOFVHHBQEDJECI-LJQANCHMSA-N 482.577 3.817 0 1 JHAF Cc1ccn2nc(CNc3ncnc(N)c3-c3cncc(C(F)F)c3)n(-c3ccccc3)c(=O)c12 1772621983 DKIYATQFFIIBGF-UHFFFAOYSA-N 474.475 3.778 0 1 JHAF O=C1CCC[C@@H]2[C@H]3CCCN[C@H]3[C@H](CCC[C@H]3C[C@H]4CN5C(=O)CCC[C@@H]5[C@H]5CCCN(C3)[C@@H]45)CN12 1857567926 SJDCWPITECMSHA-OGAOBBGGSA-N 496.740 3.647 0 1 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 72104307 ZXIIQHZLCAKOJT-IBGZPJMESA-N 450.354 3.993 0 3 JHAF COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC 3981227 CZFXKMHZLIYHEV-HBGVWJBISA-N 472.545 3.897 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4077027 OVPCSKXOYUZREY-DGWZTRNLSA-N 470.573 3.783 0 1 JHAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(N(C)C)cc2)cc1 13761478 NGDVYWJMHOBKQV-MHZLTWQESA-N 459.498 3.888 0 1 JHAF COc1cc2c(cc1OC)[C@H](COCCN1CCN(c3ccccc3OC)CC1)OCCC2 26003163 CJZMORZQVJNBBL-SANMLTNESA-N 456.583 3.555 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CNC1CCCCC1 26741247 WVNMYULQFSSUNK-MHZLTWQESA-N 459.546 3.502 0 1 JHAF O=C(Nc1ccc(F)cc1)[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 32745100 YHKKHZPCJLLXDH-HSZRJFAPSA-N 470.522 3.605 0 1 JHAF O=C1C2=NCC3(CCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 34643572 YQTVACGCXXQPQH-IBGZPJMESA-N 479.602 3.894 0 1 JHAF N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCOCC1 40395336 QMOSZWRBPWANLR-UHFFFAOYSA-N 463.925 3.897 0 1 JHAF CC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1 40411659 UBOPXWHTIVENRV-UHFFFAOYSA-N 489.557 3.705 0 1 JHAF CN1CCN(CC(=O)N[C@@H]2CC3(N4CCCC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 40876951 SXHNMZJTEGNNGW-JTCDRLLYSA-N 486.704 3.935 0 1 JHAF CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)Cc4ccccc4)ccc3CC[C@H]2O)cc1 40880205 BIZGVCKDFWUORG-AOYPEHQESA-N 464.587 3.757 0 1 JHAF C=CCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1ccc(OC)cc1 43553674 ROJALNMMIDTGIT-KFJFRPCUSA-N 499.677 3.872 0 1 JHAF biogenic Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1 66099896 KURFWIPHTYUQTR-UHFFFAOYSA-N 498.971 3.856 0 1 JHAF CN1C(=O)[C@@]23CCCCN2C[C@]12[C@H](CC(C)(C)[C@@]21C(=O)Nc2c1ccc1c2OC=CC(C)(C)O1)C3 71404511 ZFWGPUOOGQMUIU-VRVNONIISA-N 477.605 3.825 0 1 JHAF COC(=O)[C@@H](Cc1ccccc1)N1C/C=C/COc2c(Cl)cc(Cl)cc2S1(=O)=O 73129229 DLFJWWHFMHMITQ-FUTAKVPZSA-N 456.347 3.717 0 1 JHAF CC[C@@H]1CCCCN1c1nc(NCCCN2CCCC2=O)nc(Oc2ccc(OC)cc2)n1 82066763 YAYHIDANHCQTPZ-GOSISDBHSA-N 454.575 3.866 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)NCc3ccccc3N)co2)cc1 82074188 OWFHETLTABJINO-DEOSSOPVSA-N 484.556 3.864 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)NCCCN3CCCC3)co2)cc1 82074420 AJNAAWZIXBHUNI-XMMPIXPASA-N 490.604 3.567 0 1 JHAF COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2 95693267 MQWQDAVBIBJDRV-LLJLJFOGSA-N 484.597 3.775 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95712613 CJWYUBOBXDQLNK-YZIHRLCOSA-N 499.677 3.940 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1ccccn1 95729886 YSAZLHYQJMWLKK-UMEGOILYSA-N 464.610 3.786 0 1 JHAF O=S(=O)(NC1CCN(Cc2ccc(OCCO)cc2)CC1)c1cc(C(F)(F)F)ccc1Cl 95783831 PSBCCGISIQXZMT-UHFFFAOYSA-N 492.947 3.673 0 1 JHAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 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468.561 3.850 0 1 JHAF Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3cccc4cnccc34)ccc21 13473165 OFHIODUZWKEJMN-UHFFFAOYSA-N 470.558 3.797 0 1 JHAF CCN1c2ncc(CCc3ccnc(C(=O)OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780559 VECCARSSBYBIFI-UHFFFAOYSA-N 451.914 3.845 0 1 JHAF C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@H](C)N1 13796054 LVYZKBWVLHDYFV-KBPBESRZSA-N 479.503 3.969 0 1 JHAF Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2)c1C 15895089 ABGKZMLRHLADIO-IHQJUFEGSA-N 455.558 3.577 0 1 JHAF CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@](CCC)(NCCCC2CCCCC2)C1=O 26186048 UIIXBVIBMYKPTA-VMODYCNZSA-N 478.722 3.893 0 1 JHAF Cc1cccc(C(=O)Nc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1 27193435 MMILNCNDWFWTQI-QGZVFWFLSA-N 472.549 3.530 0 1 JHAF CCc1cc(NC(=O)NC[C@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 28125700 QYWRKBXZKYKQSY-HXUWFJFHSA-N 465.577 3.655 0 1 JHAF COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(C(=O)N[C@@H](c2ccccc2)C(C)C)C1=O 28895062 COFWZNRGTQJFDE-PGRDOPGGSA-N 457.958 3.573 0 1 JHAF CCCCn1c(=O)c2ccc(NC)nc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051092 CNYVHWIEPZCCRX-UHFFFAOYSA-N 454.538 3.935 0 1 JHAF COc1cc2c(cc1-c1ccc(F)cc1)C[C@@H](C(=O)O)N(C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)C2 29410833 ORDGQWQMSKILHR-RPBOFIJWSA-N 492.547 3.732 0 1 JHAF OC[C@H]1O[C@@H](n2c(SCc3ccccc3)nc3cc4cc(Cl)c(Cl)cc4nc32)[C@H](O)[C@@H]1O 32138682 IMMGXAJSQJNHFV-ANTGDGSKSA-N 492.384 3.795 0 1 JHAF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccn2)cc1OC 36455232 KEWALFLCFJBWCO-QHCPKHFHSA-N 491.588 3.574 0 1 JHAF O=C(COc1cccc(F)c1C(=O)NCCC1=CCCCC1)N[C@H](CO)Cc1ccccc1 49068255 XQUUIKXIDQYDPG-NRFANRHFSA-N 454.542 3.545 0 1 JHAF CCN(c1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1)S(=O)(=O)c1ccc(OC)cc1 71318999 KHSRJLWEMLJKCX-UHFFFAOYSA-N 483.575 3.936 0 1 JHAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085348 SOUAHHOSFRXQFL-NRFANRHFSA-N 464.591 3.789 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82198429 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CCCNC(=O)c1cc2c(c(-c3cccc(-c4ccncc4)c3)n1)[C@@H](CCO)N(S(=O)(=O)CC)C2 95796742 JKTBNEIERTYGDL-HSZRJFAPSA-N 494.617 3.539 0 1 JHAF Cc1ccc(-c2cc(C(=O)NCc3ncc(C)cn3)cc(-n3c(=O)oc4ccccc43)c2)nc1 113543161 DZUQADKONBHABS-UHFFFAOYSA-N 451.486 3.983 0 1 JHAF COn1c(N[C@@H](C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2 113829645 WOMVDTYTOSGQKS-AWEZNQCLSA-N 473.360 3.980 0 1 JHAF COCCNc1cc(-c2nc(C)cc3c(-n4cnc(-c5cnn(C)c5)c4)cccc23)ccc1C(N)=O 145495191 CMEXSYQPRAWSDT-UHFFFAOYSA-N 481.560 3.954 0 1 JHAF COc1cc(-c2cn([C@@H]3CCc4ccccc4N(CCF)C3=O)nn2)ccc1-n1cnc(C)c1 147924459 FZHXXZPDCPJXBX-HSZRJFAPSA-N 460.513 3.938 0 1 JHAF CNC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1 169329645 GYBHCGHJLWGWKL-UHFFFAOYSA-N 457.500 3.977 0 1 JHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707086 JUDMMFZQUREJKV-MRXNPFEDSA-N 458.440 3.945 0 1 JHAF OC[C@@]1(CCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 195148997 OWQDJHTYJXDHSA-KKLBUVQBSA-N 475.629 3.814 0 1 JHAF COc1ccc(NC(=O)[C@@H](Cc2ccccc2)Nc2nc(NCCN3CCCC3)ncc2C)cc1 206778335 KGMJEGBXAWVMNY-XMMPIXPASA-N 474.609 3.963 0 1 JHAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1 219602025 BGNHMEHXGGQEJV-IBGZPJMESA-N 477.594 3.887 0 1 JHAF O[C@@H](CNc1cc(-c2ccc3ncn(C4CCNCC4)c3c2)ccn1)CN1CCc2ccccc2C1 219778628 LZULXYOPMJLNKF-SANMLTNESA-N 482.632 3.854 0 1 JHAF COc1cc(-c2cnn(C)c2CO)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)OC)c2n1 223711793 SVPKJQUYQXGSQA-UHFFFAOYSA-N 477.569 3.815 0 1 JHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)CN2CCC(=O)CC2)[C@H]1c1ccccc1 253781068 QNPFQXQDWGDBEX-NOOIUNMQSA-N 464.562 3.533 0 1 JHAF C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)CCCCC=CC=C[C@@H]1C 253917898 QNCFXSXKMXNDOK-RUSXOOLXSA-N 459.583 3.566 0 1 JHAF CC(C)Cn1c(=O)n(C)c(=O)c2nc(SCCCCO)c(Cc3cccc4ccccc34)nc21 299833453 SGVGLQDYGSBQLR-UHFFFAOYSA-N 478.618 3.755 0 1 JHAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 586929906 IFAIGVODYPGAHS-UHFFFAOYSA-N 464.263 3.879 0 1 JHAF COC(=O)c1cc(Cl)c2[nH]c(-c3sccc3S(=O)(=O)NCc3ccco3)nc2c1 586946420 XILOCGVQXMDRHH-UHFFFAOYSA-N 451.913 3.803 0 1 JHAF Cc1cc(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587061476 MEHGQCJYRUPRNZ-UHFFFAOYSA-N 466.954 3.941 0 1 JHAF COc1cc(F)ccc1-c1cccc(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587159780 YFPMWFMKHHWOHD-UHFFFAOYSA-N 488.563 3.719 0 1 JHAF COc1cc2c3c(c1)O[C@H](c1c4ccnc-4[nH]c(I)c1F)[C@@H](C2)C3=O 587427619 KFWLOWLGHYASSO-QFYYESIMSA-N 450.207 3.756 0 1 JHAF COc1cc2c3c(c1)O[C@]1(C(c4ccc(O)cc4)=COc4cc(O)c(OC)c(O)c41)[C@@H](C2)C3=O 587453004 NAEHVEHDKUFKNL-QMTYFTJSSA-N 460.438 3.897 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)C[C@@H]1C(=O)OC)CC2=O 587475895 NLXVOUWIACMPOB-FQRUVTKNSA-N 467.518 3.880 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN(C(C)=O)C3)c(=O)c3ccccc23)c(O)c1 587667643 OHWDBKAOCYRJCP-GOSISDBHSA-N 462.550 3.514 0 1 JHAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)N[C@@H](C)Cc2cc(Br)c(F)cc21 587717459 LCPSXGTXGUKGEB-QUGJLEDBSA-N 477.346 3.744 0 1 JHAF CCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587745184 VRDUPPWPUSZQKU-QTPGKHNVSA-N 455.368 3.720 0 1 JHAF Cc1ccc(N(C)C(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)cc1 618007265 ZQAXTIKMKGRTCY-XMMPIXPASA-N 463.559 3.562 0 1 JHAF CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc5c(c4)OCCO5)c(C)c23)CC1 618007521 GYVBDBZQOXZICZ-UHFFFAOYSA-N 453.568 3.555 0 1 JHAF CCOc1ncccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 653871557 JZXAGOQKMVONTO-UHFFFAOYSA-N 455.536 3.631 0 1 JHAF Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)c6ccco6)CC5)ccn4)[nH]c3c2)n1 1857561673 BAMAXUDKVIPBAH-UHFFFAOYSA-N 484.520 3.611 0 1 JHAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@](C)(O)C=COC(=O)O[C@]23C(=O)N[C@H](Cc2ccc(O)cc2)[C@@H]3[C@H]1C 2356405480 UWGGHVBZMJIJSU-ACUWPHCUSA-N 495.572 3.583 0 1 JHAF COC(=O)CCC(=O)OCC=C(C)CCC1=C(C)[C@H](O)C[C@H]2[C@]1(C)C[C@@H](O)C[C@@]2(C)COC(C)=O 2356770392 OIQLMPQXNLUPFH-WZXDBDRQSA-N 494.625 3.637 0 1 JHAF COc1ccc(C(=O)C[C@@H]2O[C@H]3CCCC[C@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1OC 169299138 CLZQYWKSSPVDIX-IZIIKQMZSA-N 459.564 3.943 0 3 JHAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2F)c1 768288 CDYHDUXIMRFJAV-WIOPSUGQSA-N 492.547 3.959 0 1 JHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC(C)(C)O2 776145 PUXHOYHUKLSHLL-KNQAVFIVSA-N 469.582 3.640 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4152950 YKYWMNVONDWXSJ-OMXLDXBASA-N 498.576 3.623 0 1 JHAF O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9427908 HGJCXUAPZISLLR-UHFFFAOYSA-N 452.536 3.652 0 1 JHAF O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCC1CCC(C(=O)O)CC1 12410014 NKHPKUWUFDZUQS-UHFFFAOYSA-N 451.475 3.552 0 1 JHAF biogenic COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCC1=O 28822224 VPPJFNTZLSAPMJ-UHFFFAOYSA-N 498.946 3.826 0 1 JHAF N[C@H]1CCCC[C@H]1NC(=O)c1c2c(c3c4c(ncnc14)[C@H]1C=CC=C[C@@H]1C3=O)N[C@@H]1CCCC[C@H]1N2 29404186 ORPDMRSRFMGQCB-LOXVXLSQSA-N 484.604 3.800 0 1 JHAF C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)[C@H](C)CN1c1ccc(C(F)(F)F)cn1 40395808 KACSTWQIBSIPEF-YJPQMCDFSA-N 473.561 3.725 0 1 JHAF C[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(=O)N1CCOCC1)CC(C)(C)C 40422118 AGNOSSPYAKPBTN-IAGOWNOFSA-N 473.536 3.803 0 1 JHAF COc1ccc(Cl)cc1N1CCN(CCN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N=C2C)CC1 40939573 GXIHDCBHBVUTQG-GOTSBHOMSA-N 471.026 3.947 0 1 JHAF CC(C)NC(=O)C[C@@H]1c2nc(Nc3cccc(O)c3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553717 CYYZADURPOVRJP-WDOULJOOSA-N 473.639 3.923 0 1 JHAF biogenic COc1cccc(CN2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)c1OC 45193360 QCSOJRBGKOQXLE-OAQYLSRUSA-N 462.550 3.890 0 1 JHAF COc1ccc([C@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1OC 45320910 OFMPEPJVTNMAPX-JOCHJYFZSA-N 471.560 3.678 0 1 JHAF CCC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CCl)[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 58608436 RSPFLGNSMJQHEG-PNLNYKFJSA-N 482.976 3.989 0 1 JHAF CCCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1 72110971 DXCOQJVYSXJFAX-UHFFFAOYSA-N 465.598 3.997 0 1 JHAF CC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1 72118632 NZQAPROTTOIMIB-UPVQGACJSA-N 489.572 3.757 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2N)co1 82068978 RALSQIMCEQMQST-QHCPKHFHSA-N 454.530 3.890 0 1 JHAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)OCCN(C)C)cs1 82075088 XMURTXMZRHCCMN-UHFFFAOYSA-N 454.552 3.918 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)c2cccnc2SC)C1 82198249 AUTMEXAIYTVDAQ-AZUAARDMSA-N 457.596 3.528 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1 82220297 GNRIEOWUHQBLAQ-RAZAIRASSA-N 456.627 3.887 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC1CC1)[C@H](C)CO2 95690837 MQBPYFVBIBWVKN-PNCHPQGNSA-N 473.614 3.558 0 1 JHAF COCC(=O)N1CC2(CCN(Cc3ccccc3Cl)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95868743 RJDQLELFZMYTDB-QHCPKHFHSA-N 498.023 3.886 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3)c1 95878473 SGBKWQAGQMGIJJ-WBWMCNGVSA-N 499.567 3.774 0 1 JHAF CCOC(=O)[C@H]1CSCN1C(=O)[C@H]1[C@@H](c2ccc(Cl)nc2)[C@@H]2CC[C@@H]1N2Cc1ccccc1 100010146 RRYVYOOFDHZTMG-PTLNGURQSA-N 486.037 3.946 0 1 JHAF Cc1cc(C(N)=O)c(NC(C)C)cc1C(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C(=O)C2CC2)cn1 103024473 MHCHQLLIJOQVGL-SFTDATJTSA-N 489.620 3.832 0 1 JHAF C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CC(F)C2)cc2c(=O)cc(N3CCOCC3)oc12 116737299 ONQKPOXMOJSKPX-AWEZNQCLSA-N 487.478 3.875 0 1 JHAF O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1cccc(OC(F)(F)F)c1 169307339 BEOKTOQPXULKFA-UHFFFAOYSA-N 497.437 3.812 0 1 JHAF Cc1cnc(NC2CCOCC2)nc1-c1ccn([C@H](CO)c2ccc(Cl)c(F)c2)c(=O)c1 169701509 JXKNNYQQOGCFRS-HXUWFJFHSA-N 458.921 3.579 0 1 JHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)N3CC[C@@H](O)C3)no2)cc1C#N 202713527 GOJZZZVHJOFLJA-XMSQKQJNSA-N 473.533 3.826 0 1 JHAF COc1ccc([C@H]2C[C@H]2c2cc(-n3nc(C)nc3Cc3ccc(OC)c(OC)c3)nc(C)n2)nc1 205278677 CDZBKSOWBOQMTN-VQTJNVASSA-N 472.549 3.957 0 1 JHAF 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477.374 3.574 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc(C)o2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952493 IEOLOZOPRDJMML-JOCHJYFZSA-N 451.441 3.900 0 1 JHAF CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963028943 PJPFDHFNPUJWPJ-XRHLQHRESA-N 458.562 3.983 0 1 JHAF CCCN1[C@H](C)Cc2ccccc2[C@@]12c1sccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 963244671 XKDVABIJXKZTPM-VEDVITAVSA-N 496.658 3.685 0 1 JHAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1ccnc2ccc(F)cc12 963666128 JQPYFYFLAJSCFH-RNXOBYDBSA-N 485.515 3.577 0 1 JHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cc[nH]n4)cc3s1)CCNC2 1857583950 OEUVUYSUTIQENW-UHFFFAOYSA-N 482.635 3.625 0 1 JHAF Cc1cc(C(F)(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(F)c3)sc2n1 1857608421 PMYZAZGTNZRZHC-UHFFFAOYSA-N 481.519 3.727 0 1 JHAF C[C@@H](C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1 1857612579 FFPFKZZZBHYHJM-LBPRGKRZSA-N 496.338 3.918 0 1 JHAF Cn1cc([C@H]2c3ccc(Cl)cc3C=Cc3sc(N4CCOCC4)nc32)c(S)nc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c1ccccc1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 777773 KPHAOGHUYIMRME-ZCYQVOJMSA-N 477.605 3.590 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4296804 YVDARUQYIZVSFT-VSUDMRMVSA-N 473.932 3.707 0 1 JHAF CC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O 13583082 XBBGZCKVVWHQKT-DPULPPKLSA-N 487.685 3.987 0 1 JHAF CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1 15955360 QHBOBFSAKTUMRH-CLJLJLNGSA-N 492.664 3.527 0 1 JHAF biogenic COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCOC(C)C)CC(=O)N21 15956313 CECYMCFITBYIHN-ATIYNZHBSA-N 461.562 3.677 0 1 JHAF biogenic Fc1cccc(CCN2CCN(C[C@H](F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 22930982 ZIULJQIKRKMJNZ-JOCHJYFZSA-N 450.537 3.629 0 1 JHAF Fc1cccc(CCN2CCN(CC(F)(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 22931029 TUAYXHNSNXKMSA-UHFFFAOYSA-N 468.527 3.926 0 1 JHAF Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3ccccc3Br)c12 27995810 PZRSABDUVIZFBV-UHFFFAOYSA-N 463.339 3.935 0 1 JHAF CCCc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1 28086703 XHXNSZPLBKLXJR-OAQYLSRUSA-N 496.677 3.862 0 1 JHAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNCc3ccccc3)cc2)cc1 36349118 VXFFYUQBOHHCAS-UHFFFAOYSA-N 488.617 3.613 0 1 JHAF CNC(=O)[C@H]1Cc2c([nH]c3cc(Br)ccc23)C2(CCN(CCc3ccccc3)CC2)N1 45166911 GHGUHIUNZMDWKF-JOCHJYFZSA-N 481.438 3.725 0 1 JHAF Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC3 82196187 OXDXXBWCFWCYRP-UHFFFAOYSA-N 458.396 3.619 0 1 JHAF CNC(=O)c1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1 84617809 RNGRRERBXSRQFL-UHFFFAOYSA-N 490.994 3.969 0 1 JHAF C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 85997979 LCFUTECDUKUAFQ-CJDHDTBTSA-N 470.562 3.522 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C 95687936 DTJOUIKKOASISL-XHNVNVPESA-N 499.652 3.948 0 1 JHAF O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)[C@H]1C(=O)c1ccc2c(c1)OCO2 108673589 LICGJCUUQCRLQP-LEWJYISDSA-N 493.313 3.725 0 1 JHAF CC(C)(CO)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117298170 PVRSNGKYOVIHAJ-QEIWAGNOSA-N 469.670 3.923 0 1 JHAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(c2ncccn2)CC1 144209007 SCUUFJLFDCLVRC-UHFFFAOYSA-N 477.532 3.516 0 1 JHAF Cc1cc(=O)oc2cc(OCc3cn(CCCCCN4C(=O)c5ccccc5C4=O)nn3)ccc12 169311506 OCTJNTVFZHQXLQ-UHFFFAOYSA-N 472.501 3.738 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@H](CO)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 238734299 WJIFGCPZQNCQCO-HYIBSZJVSA-N 474.638 3.561 0 1 JHAF N#Cc1ncc2nc1OCCC=CCOc1ccc(CCO[C@@H]3CCCCO3)cc1NC(=O)N2 253656189 UPNMACCGCJQCFT-JOCHJYFZSA-N 465.510 3.795 0 1 JHAF COc1ccc(N(CC(=O)NCCCSc2ccccc2)C(=O)CNC(=O)OC(C)(C)C)cc1 299836866 IEIZJDPNGIVZBM-UHFFFAOYSA-N 487.622 3.852 0 1 JHAF CCOc1cc2oc(=O)c(-c3nc4c(S(=O)(=O)N(C)C)cccc4[nH]3)cc2cc1Br 587000537 QGYNFCLGNZKALE-UHFFFAOYSA-N 492.351 3.748 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CO)c1ccc(I)cc1 587571925 SGZWXLIHXONDQC-WIYYLYMNSA-N 474.250 3.846 0 1 JHAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)NC2CCCC2)cn1 587658453 RDFOAAZRMQDQIP-UHFFFAOYSA-N 482.512 3.947 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CC[C@@H]2C(=O)O)N1 587765514 CVZUNXZORTVWBX-JNHSQIPHSA-N 457.340 3.659 0 1 JHAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587769076 MYUOSPVSBNYUPX-WHEQGISXSA-N 474.330 3.592 0 1 JHAF COc1ccc2c(c1OC)[C@](C)(c1c3c(c(OC)c4c1OCO4)CN(C)CC3)N(C)[C@H](C)C2 962636903 NTMGNDMLEVIIIK-PVPMGCCUSA-N 454.567 3.569 0 1 JHAF CCCOc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc2nc(N)oc12 962648352 ZNKWVYIKJOGHQZ-SUMWQHHRSA-N 451.401 3.786 0 1 JHAF Cc1sc2c(c1C)CCN[C@@]21c2cccc3c2N(CC3)C(=O)[C@H]1C(=O)NCc1ccccc1 963019470 HKBQYXYQBULSCA-AJTFRIOCSA-N 457.599 3.590 0 1 JHAF CCc1nccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)n1 963069515 UHWFOSUCQXWEQY-SFYKDHMMSA-N 466.538 3.607 0 1 JHAF C[C@@H]1CN(c2ccc([C@@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)o2)C[C@@H](C)O1 963153459 VUCIITZMCKHKCX-HOPMXRPOSA-N 463.556 3.686 0 1 JHAF CCO[C@@H]1C[C@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1(CC)CC 963701043 HNQKBWOLGUIGRZ-UKWMHNODSA-N 480.605 3.611 0 1 JHAF CN1Cc2c(C3=CCN(CC(=O)N(C)C4CC(O)C4)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21 1772590139 UDBBZTHWNIYKKS-UHFFFAOYSA-N 493.558 3.529 0 1 JHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(-n4ccnc4C)cccc3s1)CCNC2 1857609865 SMEKKTQBUPHLKV-UHFFFAOYSA-N 496.662 3.729 0 1 JHAF CCCCN=c1[nH]c2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2 1857765328 KXHZLKDBIALTMO-HRAATJIYSA-N 451.529 3.617 0 1 JHAF CC(C)[C@@H]1[C@H](O)[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=C(C[C@@H]3O)C(C)(C)[C@H](O)CC1 2356552178 HOBVESLWRRPRSW-HHZWBLRRSA-N 474.682 3.584 0 1 JHAF CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 2356600685 UVHGKDWHEYBPHM-AVJFOWIRSA-N 476.964 3.585 0 1 JHAF CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2NC(=O)C2=C(C)OCCS2)C1 9115169 AZRRIHPQIGSCFR-CQSZACIVSA-N 452.960 3.689 0 3 JHAF COC(=O)[C@]12CCCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCCC(C)C)C2 95570609 LJHOTBQUVXGBBQ-HRFSGMKKSA-N 484.593 3.934 0 3 JHAF O=C(NC[C@H](O)CO)c1c(-c2ccccc2Cl)noc1-c1cc(Br)ccc1F 774865 ZUSCISBBJGWSOL-NSHDSACASA-N 469.694 3.647 0 1 JHAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F 788972 NKCNDAZDKCYQLZ-AOYPEHQESA-N 490.575 3.922 0 1 JHAF CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)NCc3ccccc3F)ccc2O1 2488191 DVXGSVMJSLNHBX-QFIPXVFZSA-N 453.558 3.960 0 1 JHAF C[C@@]12C(=O)N(c3ccccc3C(=O)NCc3cccnc3)C(=O)N1CCc1c2[nH]c2ccccc12 15954969 UNBJNAKLJZYKGJ-HHHXNRCGSA-N 465.513 3.733 0 1 JHAF biogenic COc1ccc(S(=O)(=O)N[C@H](CN[C@H](C)c2cccc(OC)c2)Cc2ccccc2)cc1 26148951 PLYWZGRFLDDWRF-KNQAVFIVSA-N 454.592 3.944 0 1 JHAF CC(=O)Oc1cc2c(cc1C)O[C@](C)(COc1ccc(C[C@H]3SC(N)=NC3=O)cc1)CC2 27427657 KSJXUAQYPZFHNB-QPPBQGQZSA-N 454.548 3.582 0 1 JHAF O=C(Nc1cccc(C(=O)N2CCC(N3CCOCC3)CC2)c1)NC12CC3CC(CC(C3)C1)C2 40407589 XZKKDMMDZYIMIO-UHFFFAOYSA-N 466.626 3.714 0 1 JHAF CCOC(=O)[C@H](c1ccccc1)N1C(=O)[C@@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45299515 DUXLSADCCOAKMD-CMJOXMDJSA-N 492.503 3.988 0 1 JHAF O=C(N[C@@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O)c1ccccc1 45372889 RCOIQHKGPWQKGY-DEOSSOPVSA-N 458.562 3.836 0 1 JHAF O=C1[C@@H](CC2CC2)[C@H](O)C[C@H]1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1 72116732 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CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)[C@H](CCC(F)(F)F)N(O)C=O 45191321 AEKNBCMIGYIOGB-QLFBSQMISA-N 480.553 3.834 0 1 JHAF COc1cc(/C=C\C(=O)O[C@@H]2C[C@H]3[C@@H](OC(=O)c4ccccc4)C[C@@H](C2)N3C)cc(OC)c1OC 58538002 PLZLLRPGNBZDSI-OOVPJBMZSA-N 481.545 3.730 0 1 JHAF COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1 68152009 ACDVIHRBYWUYPZ-HNNXBMFYSA-N 462.535 3.530 0 1 JHAF in-vitro COc1ccc(/C=C2\CN(C)CC3=C2NC(=S)N[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 71342024 JNJXIOHZKLXLNP-QPLBDWIMSA-N 467.591 3.523 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)N[C@H]3CCCCNC3=O)C(C)C)co2)cc1 82069955 FGOVIXXLHIYNTL-JTHBVZDNSA-N 498.624 3.840 0 1 JHAF COc1ccccc1CCNc1nc(NCCCN2CCCC2=O)c2cc(OC)c(OC)cc2n1 82131527 FIZDCXLVOTWCQM-UHFFFAOYSA-N 479.581 3.735 0 1 JHAF COc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(CC(C)C)nn4CC(F)(F)F)C2)cc1 82196089 BFYPKHRQSSNEOI-UHFFFAOYSA-N 462.472 3.693 0 1 JHAF CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(O)CC1 84634151 HZXIPPZNWZAVHU-UHFFFAOYSA-N 485.669 3.579 0 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NC(=O)c1cc(N2c3ccccc3C[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142382375 IVUCKXUGJZQOJA-QFIPXVFZSA-N 469.476 3.722 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@@H]32)c2cc(F)ccc21 205039284 XCJCXSBFQARURI-NXXSPTCGSA-N 487.894 3.811 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)c1 216202352 HKODYJRGLNXHRW-UHFFFAOYSA-N 472.529 3.981 0 1 JHAF O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1 261177995 VIVZXPJCCFWJDH-AKAXFMLLSA-N 478.544 3.977 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)cc1 299886343 XAMBICYKYXVATJ-HNYGINBASA-N 478.633 3.939 0 1 JHAF NC(=O)c1cccc2nc(-c3ccc(I)c(I)c3)[nH]c12 587178643 HPORCEYMBSVZMF-UHFFFAOYSA-N 489.054 3.538 0 1 JHAF COc1cc2c3c(c1)O[C@H](c1c(I)cnn1[C@@H]1CCCCO1)[C@@H](C2)C3=O 587427451 IKJMPHCKYXNJNK-ODYMNIRHSA-N 466.275 3.684 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594838 PHNBLSQGTBYTFD-WIOPSUGQSA-N 450.443 3.830 0 1 JHAF 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HWOVWZRCFGFMFL-UHFFFAOYSA-N 465.646 3.967 0 1 JHAF CS(=O)(=O)c1ccc(-c2cnc(CC3(O)CCC(=O)CC3)nc2-c2ccc(F)cc2)cc1 43013670 HGIANCOHGZZCCY-UHFFFAOYSA-N 454.523 3.770 0 1 JHAF Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CNCCN(C)C)c2)c1 59813900 KCPYJZNKRIMUGS-UHFFFAOYSA-N 492.649 3.728 0 1 JHAF CNC(=O)c1cnc(N2CC[C@H](N3CCN(Cc4ccc(Cl)cc4)CC3)[C@H](C)C2)c(Cl)c1 66079712 FDEHWDMXJMRSQO-VGSWGCGISA-N 476.452 3.781 0 1 JHAF COc1cc([C@H](O)c2c(OC)cnn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1 95579469 FGUVXFODHJQSOT-FYSMJZIKSA-N 464.497 3.585 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95711829 VMPLIRPQBLUWLP-JEJCRDRQSA-N 476.614 3.759 0 1 JHAF C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 95899649 YXOZCKNWIXJXGW-CFFCWJGGSA-N 464.562 3.687 0 1 JHAF COc1ccc(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3cc(Cl)ccc3c2=O)cc1 113768660 QBUULRABEGWKMS-UHFFFAOYSA-N 459.889 3.886 0 1 JHAF Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)cc4F)cs3)cccc2n(C)c1=O 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CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 586938171 VGOQMZCLAZCWMM-LJQANCHMSA-N 499.662 3.708 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12 587025290 GLALKERWIZANGN-QRQLOZEOSA-N 472.636 3.950 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2c1 587093135 WBIYWXVBKLSDMD-NSHDSACASA-N 456.446 3.502 0 1 JHAF Cn1nc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c(I)c1C(=O)O 587180504 SLOFJSMXSQWGJW-UHFFFAOYSA-N 486.575 3.818 0 1 JHAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1)CC2=O 587487330 NPUUQYVLESZGJQ-DEOSSOPVSA-N 475.563 3.711 0 1 JHAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)C(=O)OC)c(=O)c3ccccc23)c(O)c1 587663179 WSQBFFIXVLYEKL-UHFFFAOYSA-N 451.523 3.989 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cc(F)ccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587721934 XAJLPLPXFRNKMW-CFMSYZGJSA-N 456.258 3.776 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)N1 587743244 OACDYMBQHISMRB-ZPBXOSQXSA-N 477.374 3.886 0 1 JHAF COC(=O)C[C@]1(c2ccc(C(=O)OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587803701 BMXBHKAZWBPLLW-LAJNKCICSA-N 450.304 3.716 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809848 VLTJJVDHBBKSEM-LAJNKCICSA-N 452.320 3.946 0 1 JHAF NCCNc1cc(N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)nc2ccccc12 653837601 FDZLQNWYTNFRDG-UHFFFAOYSA-N 458.393 3.804 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc[n+]([O-])c2)C3=O)cc1 653850686 LJAZXZJKTNHUQR-UHFFFAOYSA-N 485.949 3.872 0 1 JHAF CS(=O)(=O)c1ccc([C@@]2(CCC(=O)O)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962623409 CXQHOSNTOZBHKP-YWEHKCAJSA-N 490.625 3.945 0 1 JHAF CCC(CC)[C@]1(c2c[nH]c(C(=O)NCc3ccccn3)c2)NCCc2ccc(C(=O)N(C)C)cc21 962932606 SEIDPIFWQPUYEH-MUUNZHRXSA-N 473.621 3.867 0 1 JHAF COc1ccc([C@@]2(c3ccccc3CN3CCN(C)CC3)NCCc3c(C(=O)O)cccc32)cc1 963118518 COIMSLGWSAQQLG-LJAQVGFWSA-N 471.601 3.578 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12c1ccccc1C(=O)c1c(N)cccc12 963150796 SIRRKQMTDCQTAO-CJAUYULYSA-N 477.542 3.808 0 1 JHAF C[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772612521 AYXZYBIICJQZNY-HDBFHEOPSA-N 465.569 3.958 0 1 JHAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1 1772647061 REIHLDGDOFIXTP-QHCPKHFHSA-N 458.497 3.738 0 1 JHAF Cc1ccc(NC(=O)Nc2nnc(Sc3cc(OCCCN4CCOCC4)ncn3)s2)cc1 1857560390 BQWGSVHJNUFYLV-UHFFFAOYSA-N 487.611 3.533 0 1 JHAF Nc1nn(Cc2nnc(S)n2-c2ccc(Br)cc2)c2nc(C(F)(F)F)ccc12 1857618830 YLBPWNGYCXTQPS-UHFFFAOYSA-N 470.278 3.713 0 1 JHAF Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@@H](CO)C(=O)O)CC1 1857763644 REFXTMLPVWSINW-YYDVJCTNSA-N 487.560 3.992 0 1 JHAF C=CC(=O)Nc1ccccc1N=c1[nH]c(Nc2ccc(CN3CCOCC3)cc2)ncc1Cl 1857764387 KVJLISUNVFUYME-UHFFFAOYSA-N 464.957 3.996 0 1 JHAF C[C@@H](O)CN1CCC2(CCN(CC[S@@](=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1 1911572422 IDDVNJZVTRKKQW-OGPYBGEISA-N 476.633 3.972 0 1 JHAF N=CN1CCCCN(C(=O)C=Cc2ccccc2)CCCNC(=O)C[C@H](c2ccccc2)NCCC1 2356427069 NFLWYWGWAOASJD-HHHXNRCGSA-N 489.664 3.849 0 1 JHAF CC1=C[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 2356655892 OZBDMYMACBFRAK-NNMXDRDESA-N 469.047 3.722 0 1 JHAF COc1ccc(CN2CCC(C(=O)N[C@@H](c3ccc4c(c3)OCO4)c3ccccn3)CC2)cc1 61907530 MFOJGSXZAIDLFU-SANMLTNESA-N 459.546 3.937 0 3 JHAF Cc1cccc(C)c1-n1nnnc1[C@H](c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72136037 QALQBHFOQIOQEO-SANMLTNESA-N 493.615 3.797 0 3 JHAF CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 3872772 MUQNGPZZQDCDFT-NLNBHWCCSA-N 454.966 3.889 0 1 JHAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206478 AWNQWBSJGKTPHZ-CTNGQTDRSA-N 466.340 3.673 0 1 JHAF CC(C)[C@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 16032871 ANBQVQWWCNPTCB-AMGIVPHBSA-N 476.552 3.726 0 1 JHAF biogenic CCOC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21 22933244 CHKGJSUYXRACOM-BSNUYDGMSA-N 460.578 3.713 0 1 JHAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(Cc2cc(=O)oc3cc(OC)ccc23)CC1 27902937 HOUIYIGMXZRWKI-UHFFFAOYSA-N 478.545 3.752 0 1 JHAF CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12 29041307 PMDGVRFVXOHVGF-MRXNPFEDSA-N 453.506 3.680 0 1 JHAF CN(CCO)[C@@H]1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1 45367269 QRJAKWCREBZWIN-XMMPIXPASA-N 454.574 3.890 0 1 JHAF NS(=O)(=O)c1cc(C(=O)CSc2nc3cc(Br)ccc3[nH]2)ccc1Cl 64512395 ABLVCEKUEJSYQL-UHFFFAOYSA-N 460.762 3.601 0 1 JHAF in-vitro CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1 68247086 QPDPLVXCWWSXFN-UHFFFAOYSA-N 485.032 3.596 0 1 JHAF Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1cc2nc(-c3ccccc3)cn2cc1Br 68267368 MCGIHYSYYIIMOP-UHFFFAOYSA-N 479.338 3.596 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O 95688523 KOWUZEVVBMMFIA-LLJLJFOGSA-N 499.583 3.821 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95700404 MUVXOXXSWMUCBM-XLNZFTOWSA-N 469.626 3.908 0 1 JHAF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874790 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PKRGEMVUYXIJIQ-WIOPSUGQSA-N 452.503 3.862 0 1 JHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)CC)C1 587859770 LORGUTCNEUSMBG-CYBMUJFWSA-N 460.383 3.958 0 1 JHAF Cc1n(CC(=O)N2CC[C@]3(C)c4ccccc4N(C)[C@H]23)cc[n+]1Cc1ccc(Br)cc1 653796693 VJKCAFJPQIHSRF-JWQCQUIFSA-N 480.430 3.861 0 1 JHAF CCCCOC(=O)C1=C[C@@]2(CC(C)(C)O1)N[C@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 962645092 UMABZSWQKHTBRZ-QKKBWIMNSA-N 457.445 3.806 0 1 JHAF O=C(O)CCC[C@]1(c2ccc(I)cc2)NCCc2c(C(=O)O)cccc21 963118527 CQSUCGFIRUJCFH-HXUWFJFHSA-N 465.287 3.634 0 1 JHAF Cc1nn(CCC(=O)O)c(C)c1[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963193277 ZMGAJGFESGXNSI-KXBFYZLASA-N 459.852 3.509 0 1 JHAF COc1ccc(Cl)c2c1CCN[C@]21CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)O)cc21 963270680 QQXBVRQUVIQAMG-VWLOTQADSA-N 470.953 3.600 0 1 JHAF CC(=O)N1CCc2c(cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c(=O)n2C)C1 1772607690 DEUYPPYMBKHUGL-UHFFFAOYSA-N 467.520 3.712 0 1 JHAF CC(=O)N1CCc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2[C@@H]1C 1772617756 QJRXHWYPTZIIMW-ZDUSSCGKSA-N 481.494 3.945 0 1 JHAF CNC(=O)c1cc(Nc2ncnc(NCCCOc3ccc(OC(F)(F)F)cc3)n2)ccc1F 1772624477 SWLLHMGAVJQGKA-UHFFFAOYSA-N 480.422 3.894 0 1 JHAF O=C(c1ccccc1)N1C[C@H]2O[C@@]34CC[C@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21 1772655162 KEVICIVUCJDWDH-OGVAYPFBSA-N 456.586 3.743 0 1 JHAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1csc2nc(-c3ccc(F)cc3)cn12 1772657857 MJERPGBNLCOUFR-UHFFFAOYSA-N 450.474 3.911 0 1 JHAF C/C(=C\C[P@@](=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)Cn1ccc(O)nc1=O 1857631539 MNANANFOESQJBN-VGTPWVEOSA-N 497.488 3.889 0 1 JHAF Fc1cccc(CN=c2nc(Oc3c(F)c(F)c(F)c(F)c3F)[nH]c(=NC[C@H]3CCCO3)[nH]2)c1 1857774642 ULDPADHHIDCXTM-GFCCVEGCSA-N 485.388 3.545 0 1 JHAF CCCCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(OCCN2CCCC2)cc1 1911585854 VKTCICXDNLJMAP-QHCPKHFHSA-N 452.551 3.905 0 1 JHAF COc1ccccc1OC[C@@H]1C(=O)OC[C@@H]1[C@H](OC(=O)c1ccc(O)cc1)Oc1ccccc1OC 2356500148 OHCJFVXHCWDYRJ-OSOCVKALSA-N 494.496 3.840 0 1 JHAF CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C 61959408 XMUVDVODAGXYBS-AYFLJRIOSA-N 454.910 3.744 0 3 JHAF COC(=O)[C@@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(C)C 1861505 VOKFDUISDWJPBK-NRFANRHFSA-N 488.997 3.906 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4055471 MIJYUVKUIYKBGK-VWNXMTODSA-N 469.969 3.959 0 1 JHAF COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cccnc2)C(=O)O)cc1 13445599 GMZQXSJOGNIVAK-VXKWHMMOSA-N 475.545 3.547 0 1 JHAF COc1ccccc1N1CCN(CCN2C(=O)CC[C@@H]2c2ccc(Br)cc2)CC1 13776818 MNZGBWMSKKNBIF-HXUWFJFHSA-N 458.400 3.943 0 1 JHAF CNC(=N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 27862723 AUHFJIQKRJVGEH-VWLOTQADSA-N 492.645 3.677 0 1 JHAF C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21 40423087 BCVLVMKKFUPZOJ-WJUSGVQTSA-N 493.992 3.775 0 1 JHAF CNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc1-2 64526457 XRHXLPUHGOTIJG-UHFFFAOYSA-N 474.609 3.892 0 1 JHAF COc1cccc(CNC(=O)CN(C)C(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC 82085634 NIHBUJUUMIFQIF-UHFFFAOYSA-N 459.955 3.869 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)O)co2)cc1 82088087 WAJRPYUBKBUJAA-HXUWFJFHSA-N 465.506 3.930 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@H](c2ccccc2)CN3)cc1 82209129 LQXKSGOONCKUTB-DEOSSOPVSA-N 499.546 3.783 0 1 JHAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3ccc(C4CCCCC4)cc3)C2)c1 82214203 PXDAMWAIDIIRSP-CLJLJLNGSA-N 480.605 3.651 0 1 JHAF CCC1(CC)C[C@@H](C(=O)NCc2ccc(CN)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O 95586408 GHSXVCRYIYQGQL-SFHVURJKSA-N 458.006 3.639 0 1 JHAF CO[C@@H]1/C=C/C=C(\C)Cc2cc(O)c(Cl)c(c2)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H](O)CC1=O 95627978 GJTIYVOPSZQHSS-SKFVYDBLSA-N 477.985 3.711 0 1 JHAF in-vitro CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)N(C)C[C@H]1C 95687947 NCPASTZVHAAAHX-DGGJZMOXSA-N 472.561 3.906 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCC5)CCCCN4[C@H]3CO)cc2)cc1 95873249 QZDUCWQYNARPKZ-PKTNWEFCSA-N 489.660 3.997 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@H]1CO2 95888776 YGDVNCHYWFBWMO-LSWJPFSZSA-N 465.550 3.691 0 1 JHAF CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]213 105573603 OCZJGPJVAQGKFA-IJOFPKGLSA-N 493.644 3.740 0 1 JHAF CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1C 113171531 UMBDWDIRLTVPBF-UHFFFAOYSA-N 483.572 3.741 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cccnc1C(F)(F)F 146051192 ZYHSDALSKKPJJM-WMLDXEAASA-N 464.488 3.938 0 1 JHAF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3cc(Cl)ccc3C(=O)N2)CC1 205119320 QTKDBBAOSPVSBV-SNDJDQCESA-N 486.355 3.834 0 1 JHAF Cc1nc(N[C@@H](C)c2cccc(S(=O)(=O)NCCO)c2)cc(-c2ccc3ncsc3c2)n1 205342969 IYQQNEQYKBKFBT-AWEZNQCLSA-N 469.592 3.505 0 1 JHAF CCS(=O)(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1 586934868 BPEHMYYEAOSMNL-SFHVURJKSA-N 455.989 3.686 0 1 JHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3nc(Br)c[nH]c-3n2)C[C@H]2CCCC[C@H]21 586958147 GMZXOISZBICJMB-YUELXQCFSA-N 462.373 3.762 0 1 JHAF CS(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587168457 WVGSPPYJCSBTLY-UHFFFAOYSA-N 451.526 3.635 0 1 JHAF COC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cn1 587245567 WFQXHYUDRDEJRV-UHFFFAOYSA-N 453.480 3.613 0 1 JHAF Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(CN2C(=O)c3ccccc3C2=O)n1 587584225 ZACJEWVOKOZLGN-WIOPSUGQSA-N 481.464 3.625 0 1 JHAF CCCCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587746612 HRMIUXKXACATJX-XMLVGPMBSA-N 455.368 3.720 0 1 JHAF C[C@H](NC(=O)CCC(=O)O)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587755143 MZNSWXUPCHPCFD-ALLJEULLSA-N 463.347 3.736 0 1 JHAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(Cc2nc3ccccc3n2Cc2cccc(F)c2)c1OC 587944707 GPGAPOUXOCEJCM-SFHVURJKSA-N 481.480 3.519 0 1 JHAF COc1ccc(S(=O)(=O)NCC2(c3cccc4cc(F)ccc34)CC2)cc1N1CCN(C)CC1 653726375 HTGLMPYKJGMLJD-UHFFFAOYSA-N 483.609 3.749 0 1 JHAF C[C@@H](Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1Br 653831362 DDCYDDRHDNVFSB-HNNXBMFYSA-N 492.389 3.624 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccc[n+]2[O-])C3=O)cc1 653850854 YXFSDKSDGGUHIS-UHFFFAOYSA-N 499.976 3.868 0 1 JHAF CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]23NCC2(CCOCC2)c2cccc(C(F)(F)F)c23)O1 962963541 ZCHSTPBUTWMONF-KXJGTOPRSA-N 499.526 3.580 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1cc3cccc4c3n(c1=O)CC4)N(C(=O)c1ccccc1N)CC2 963156362 IIXPGFAORQZOKK-HHHXNRCGSA-N 481.552 3.945 0 1 JHAF Cc1cc(Cl)c([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(=O)n1CCC(=O)O 963178183 IZYKIXCTOBJAOF-PXAZEXFGSA-N 493.265 3.645 0 1 JHAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@]12c1cccc(Br)c1CCN2C 963270315 OSGKLJMAUYGIJU-HYBUGGRVSA-N 487.394 3.964 0 1 JHAF COC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1 1772632630 SPDWHMKMMHZFBZ-UHFFFAOYSA-N 472.414 3.851 0 1 JHAF COC[C@@H]1CCCCN1CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857599288 SYZQKVLKQALKMA-HNNXBMFYSA-N 471.652 3.895 0 1 JHAF O=C(O)C[C@H]1CCN(Cc2c[nH]c3ccccc23)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356300488 MRPBDGGQACZOPR-ODAXIHTASA-N 488.632 3.752 0 1 JHAF 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 2356412557 TXDRMWMIMAYHRD-LADBOURNSA-N 490.648 3.619 0 1 JHAF C[C@H](C(=O)NCc1ccco1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356819595 FDBNEJJUOSKZMN-LGUVLNFLSA-N 482.621 3.919 0 1 JHAF CCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 36386555 GWPFIRRNWPPQAO-PIXQIBFHSA-N 466.603 3.609 0 3 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1cc(OC)ccc1OC 788834 MGIPDRQPRLECSB-OQPYXRJMSA-N 466.578 3.515 0 1 JHAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2)cc1 13761504 JOFLWUQNEHCQRX-MHZLTWQESA-N 476.481 3.840 0 1 JHAF COc1cc([C@@H]2c3ccccc3C(=O)N3C[C@H](Cc4ccccc4)N(C(C)=O)C[C@@H]23)cc2c1OCO2 13918886 SLVWEXQROXQSAD-RCSBWOJUSA-N 484.552 3.854 0 1 JHAF biogenic O=C(CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)Nc1ccccc1 17211418 AFOJOMMPMXEFEY-UHFFFAOYSA-N 467.503 3.636 0 1 JHAF Cc1nc2cc(OC[C@@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3(C)C)ccc2s1 28087550 GUCIFTMJNRLXSB-NRFANRHFSA-N 496.677 3.996 0 1 JHAF CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)c(F)c3)C2)cc(-c2nnnn2C)c1 28341646 WBYZXVSMVIWDHL-IBGZPJMESA-N 483.567 3.794 0 1 JHAF O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CNCC(F)(F)F)ccc2C1 40568537 BZZAXSZUWDZRBM-QHCPKHFHSA-N 463.519 3.722 0 1 JHAF CC(=O)O[C@@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@H](n2cnc3c(NC4CCC4)ncnc32)[C@]1(C)F 58592279 GLVJXSCHESMXAV-DNQHQPOYSA-N 497.527 3.595 0 1 JHAF COc1cc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCCN2CCCC2=O)ccc1O 82185455 HZUIOPSWYFVVIF-UHFFFAOYSA-N 490.539 3.971 0 1 JHAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@H](c2ccccc2)CN3)c1 82208726 DSNPTIZDTSNMOZ-NRFANRHFSA-N 460.559 3.755 0 1 JHAF CSCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 82220143 PJWOCZXJFNXGKX-AZUAARDMSA-N 465.685 3.853 0 1 JHAF COc1ccc(OS(=O)(=O)[C@H]2C[C@H]3C(c4ccc(O)cc4)=C(c4ccc(O)cc4)[C@@H]2[S@]3=O)cc1 84652130 OQODTGGDNXIYKK-FJBDFAMHSA-N 498.578 3.698 0 1 JHAF O=C(NCc1cccc(Br)c1)[C@H]1c2ccccc2C(=O)N1CCc1ccccn1 95554309 RERHIKRBDUEBLN-OAQYLSRUSA-N 450.336 3.900 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@@H]1C 95679754 BTAOTOCUULXROM-XHNVNVPESA-N 493.604 3.682 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CN(CC2CC2)C1 95865388 YUOSGYNCYRJFDR-XMMPIXPASA-N 461.606 3.708 0 1 JHAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95875755 GKJWAAJOXZEIGR-RGSZASNESA-N 477.630 3.670 0 1 JHAF O=C1NC(=O)C(c2cn3c4c(cc(Br)cc24)CNCC3)=C1c1coc2ccccc12 96929128 DMIAIRNHGRWXGV-UHFFFAOYSA-N 462.303 3.820 0 1 JHAF CCOc1cc(CN[C@H]2C(C)=NN=C2S)cc(Br)c1OCC(=O)NC1CCCCC1 101168993 KHZFMIQNICPBLD-IBGZPJMESA-N 497.459 3.852 0 1 JHAF CNC(=O)c1cccc([C@H](C)Sc2nc(N)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1 113377688 XLMBXOODCDVPFM-HNNXBMFYSA-N 473.558 3.658 0 1 JHAF CN(C)C(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C 118438276 QCGGTVVSGLTYJW-UHFFFAOYSA-N 476.484 3.763 0 1 JHAF COc1cccc(CN2CCC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)C2)n1 147812827 SXLMXRQNKSENLC-OAQYLSRUSA-N 456.550 3.731 0 1 JHAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2[nH]ncc2F)c1 150314456 NAXNSUPRCUTVTP-CYBMUJFWSA-N 467.835 3.602 0 1 JHAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1OCC(=O)O 169695364 HBEIHLAWJMQKES-LEWJYISDSA-N 478.526 3.772 0 1 JHAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696600 SXWHVKRXHQHWJP-RTWAWAEBSA-N 456.564 3.717 0 1 JHAF CC(C)c1ccccc1S[C@H]1C(=O)C[C@](CCC(=O)N2CCNCC2)(c2ccccc2)OC1=O 169721687 VHDPAXCIPPTBCI-AHKZPQOWSA-N 480.630 3.894 0 1 JHAF CS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Cc3ccc(Cl)cc3)c2)cc1 220605424 VTUIXSGLUKTMGO-UHFFFAOYSA-N 463.964 3.970 0 1 JHAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 261099343 FZBLEMYTAOZURG-WMLDXEAASA-N 467.492 3.640 0 1 JHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 586951104 ICRAXZYTNHCWOT-UHFFFAOYSA-N 464.341 3.594 0 1 JHAF Cc1nc2[nH]c(-c3ccc4ncc(I)n4c3)nc2cc1Br 587186863 XIWHWZYMRSSFQC-UHFFFAOYSA-N 454.069 3.948 0 1 JHAF COC(=O)C1=C(C)NC(=O)N[C@H]1[C@@]1(c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587526398 QYFJJDLPBAATKG-SQHAQQRYSA-N 460.530 3.863 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587812358 ZRCFVOPUCADSGW-DMZKTXOQSA-N 464.331 3.897 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587835558 POSGTXWPBKEAPM-YTEVENLXSA-N 478.314 3.535 0 1 JHAF Cc1cc(CN2CCN(C)CC2)c(C)c([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962639684 VTNRDHVVRCICCP-GOTSBHOMSA-N 477.527 3.638 0 1 JHAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(Cl)cc2)(C2C(=O)N(C)C(=O)N(C)C2=O)N1 962949096 PFGRBEZEMHUBFR-IVCQMTBJSA-N 464.953 3.656 0 1 JHAF Cc1cccc2c1[C@H](c1ccc(S(N)(=O)=O)cc1F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862707 DXJCHTIMWAAFOH-VFNWGFHPSA-N 478.542 3.507 0 1 JHAF COc1cc(C2=NO[C@H](CN3CCN(c4nsc5ccccc45)CC3)C2)cc(OC)c1OC 1772646067 KBIODSREJRZXNQ-KRWDZBQOSA-N 468.579 3.637 0 1 JHAF CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O 1857583853 HOSZYAKZPYGGQV-UYAOXDASSA-N 487.553 3.579 0 1 JHAF COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCC(N)CC4)cc3n2)cc1Cl 1857593266 QVUOYKGKHPFHRV-UHFFFAOYSA-N 458.006 3.921 0 1 JHAF Fc1ccc([C@@H](Cn2cncn2)OCCO[C@H](Cn2cncn2)c2ccc(F)cc2F)c(F)c1 1857652927 RKVHCOFUDUFEJW-FGZHOGPDSA-N 476.434 3.642 0 1 JHAF Cn1cc(-c2cc(NS(C)(=O)=O)c3cnn(Cc4ccc(F)cc4)c3c2)c2ccnc(O)c21 1911572942 HSHYHFBXEQBEOV-UHFFFAOYSA-N 465.510 3.855 0 1 JHAF Cc1c(CN=c2nc(N3CCOCC3)cc(NCCCN(C)C)[nH]2)cccc1-c1ccccc1 1911582377 CMAJZOBDJSIZBD-UHFFFAOYSA-N 460.626 3.686 0 1 JHAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2([C@H](O)CCC(C)C)[C@H](O)CCC(C)(C)[C@@H]12 2356372269 AVTWZMIMQMGJEM-RXOLOWPQSA-N 480.642 3.533 0 1 JHAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3S(=O)(=O)c3c(C)noc3C)on2)c(C)c1 61925589 PJNKYGFEMTULDI-LJQANCHMSA-N 474.539 3.765 0 3 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC(C)(C)O2 776144 PUXHOYHUKLSHLL-UGKGYDQZSA-N 469.582 3.640 0 1 JHAF CC(C)(C)c1cnc(CSc2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)s2)o1 3960055 ISZYBQYCHOZPBF-UHFFFAOYSA-N 468.626 3.735 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4038252 LXKDMSQAESPNTB-AHWVRZQESA-N 464.610 3.845 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4153185 RZXBGUDLFRZMQZ-AHWVRZQESA-N 479.577 3.705 0 1 JHAF CCOC(=O)c1ccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(F)c4)c32)cc1 8604656 VLHMBWQJCMZVCQ-UHFFFAOYSA-N 462.481 3.759 0 1 JHAF CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2c(O)cc(O)c3c2[C@@H](C4)[C@@](C)(CO)O3)O1 13373219 PVBNGNHYJPADFF-XELLLNAOSA-N 450.443 3.544 0 1 JHAF biogenic COc1ccccc1CNC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958529 CTYQLIOMRUJOFG-AMGIVPHBSA-N 474.561 3.553 0 1 JHAF biogenic COc1cccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1 28703543 PQCIBFPSJBDHRR-NRFANRHFSA-N 456.506 3.566 0 1 JHAF CC(=O)Nc1c(F)c(N2CCc3sccc3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 28821941 KTLMMKCHKFEXHP-UHFFFAOYSA-N 459.474 3.895 0 1 JHAF COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(C(=O)N[C@@H](c2ccccc2)C(C)C)C1=O 28895058 COFWZNRGTQJFDE-XMSQKQJNSA-N 457.958 3.573 0 1 JHAF O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC[C@H](c2ccccc2)[C@H]1CN1CCOCC1 29044295 VWGHPHKDTXAJJF-IFMALSPDSA-N 486.037 3.823 0 1 JHAF COc1ccc(C(=O)Nc2ncc([C@H](O)c3cccc(C(F)(F)F)c3)s2)cc1OCCO 43059144 HDBOHAFZZFIARA-GOSISDBHSA-N 468.453 3.876 0 1 JHAF COc1cc(C[C@@H]2C(=O)O[C@@](CCc3ccccc3)(C(=O)NCC(C)(C)C)C2=O)cc(OC)c1OC 49823274 YUYPILGLKPMJNQ-WTYVLRPYSA-N 497.588 3.531 0 1 JHAF O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCCCF)CCC2)n1 59784021 URMNVJYXANRVOF-WIJLQKJISA-N 458.577 3.981 0 1 JHAF O=C(CCN1CCC(n2cncn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 66080588 YIGUHHLFNKOBNW-IBGZPJMESA-N 462.385 3.852 0 1 JHAF COc1ccc(-c2noc(-c3ccoc3)c2C(=O)NCCOCCO)cc1OCc1ccccc1 82235141 CHFCMJXVZULFAP-UHFFFAOYSA-N 478.501 3.928 0 1 JHAF CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Br)cc2)CC1 95578742 KFFUBLDRPVYLGQ-FQEVSTJZSA-N 459.384 3.714 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2 95680439 JEXRXNMZTUKAGE-DFIYOIEZSA-N 482.625 3.826 0 1 JHAF CCCNC(=O)N1CC2(CN(Cc3cccc(F)c3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95796579 WLJAXZCEIQXDRN-QFIPXVFZSA-N 466.557 3.538 0 1 JHAF CCCC(=O)N1CC2(C1)CN(C(=O)Nc1ccc(F)cc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95865927 GAZBYCGBWHXHDQ-QFIPXVFZSA-N 494.567 3.787 0 1 JHAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888472 NTWIEANCGVSVDZ-CZTZKLFOSA-N 467.522 3.583 0 1 JHAF Cc1cnn(-c2ccc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ncc(C(F)(F)F)cn2)c1 96917233 YVAKGUIISMOEKF-RYRKJORJSA-N 471.487 3.656 0 1 JHAF COc1cccc(S(=O)(=O)N2C[C@H]3CC[C@H]2[C@H](C(=O)Nc2ccc(OC(C)C)cc2)C3)c1 101283343 LJCUJDYUVSQAKW-IMRHEYAYSA-N 458.580 3.910 0 1 JHAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2F)n1 113974108 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464.331 3.897 0 1 JHAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1SC(F)(F)F 653661102 KTCSZRUVBIOCET-RYUDHWBXSA-N 474.459 3.556 0 1 JHAF CC(=O)c1ccc2c(c1)[C@](c1ccncc1)(c1ncc[nH]1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627351 OZLSNRFFZLEQIY-NBGIEHNGSA-N 462.506 3.546 0 1 JHAF COC(=O)COc1ccc2c(c1)OC1(CCCCC1)C[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962901649 KAQAROSFIDEMNB-HFZDXXHNSA-N 469.509 3.705 0 1 JHAF O=CNC[C@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018133 NHZYIQRHYPDLHX-KCWPFWIISA-N 487.943 3.963 0 1 JHAF CCOC(=O)c1ccc([C@]2(c3cccc(CN4CCOCC4)c3)NCCc3c(C)ccnc32)cc1 963067991 BGYBCXSSBFDJOS-GDLZYMKVSA-N 471.601 3.837 0 1 JHAF CCOC(=O)C(F)(F)c1ccc([C@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)n1C 963152086 UALLIXLNOZZHLO-LRTDBIEQSA-N 499.536 3.646 0 1 JHAF COc1ccc2c(c1OC)[C@@](C)(c1csc(N)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797113 XOTMAMQRWYLSKW-RUZDIDTESA-N 476.558 3.755 0 1 JHAF O=C(N[C@@H]1CC(F)(F)C[C@H]1Nc1ccc(C(F)(F)F)cn1)c1ccccc1-n1nccn1 1772588781 KDDGILRGTBBNDE-HUUCEWRRSA-N 452.387 3.689 0 1 JHAF C[C@H](NC(=O)Cc1cncnc1)c1ccc(CN2CC(=O)c3cc(OCC4CC4)ccc3C2)cc1 1772608504 BEUOKTUXYHNARI-IBGZPJMESA-N 470.573 3.884 0 1 JHAF O[C@@](Cn1cncn1)(Cn1cnc(SCc2cccc(Cl)c2)n1)c1ccc(F)cc1F 1857621693 FIQDWZOHDZXHJA-FQEVSTJZSA-N 462.913 3.682 0 1 JHAF CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356684012 IADYMQZFKRTNKH-NWZOOAHVSA-N 450.660 3.560 0 1 JHAF COc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2C[C@H]2COc3ccccc3O2)cc1 3039880 GQRZZZOOJQRQBK-OFVILXPXSA-N 450.535 3.580 0 3 JHAF O=C(c1ccc2[nH]ccc2c1)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 11815790 DTNKKTPMXWXWIB-UHFFFAOYSA-N 467.573 3.920 0 1 JHAF CN1CCN(CCCNc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1 22939630 ALESBZWZJZPACS-UHFFFAOYSA-N 460.409 3.957 0 1 JHAF CN(C)CCOc1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1 28879294 HMYOERVFCVBIDK-UHFFFAOYSA-N 486.620 3.814 0 1 JHAF COc1ccc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)c(OC)c1 45506024 ROFYGYWKRNQBFT-UHFFFAOYSA-N 477.590 3.738 0 1 JHAF CCCCOC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@@H](c4ccccc4)NC3=O)ccc21 72142711 PRYFIGDUGKMPPC-FQEVSTJZSA-N 457.552 3.831 0 1 JHAF C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 84710356 YOCOSWMTTVZEPP-OAQYLSRUSA-N 467.585 3.720 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CCN(Cc2ccncc2)CC1 95663233 YUIPUPUAEYRIQN-DEOSSOPVSA-N 474.605 3.781 0 1 JHAF CCCC(=O)N1CC2(C1)CN(C(=O)C1CCCCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95666575 DTEFZNXJXZFLDM-NRFANRHFSA-N 453.583 3.513 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C 95680562 AGMTUZSCPAVOMB-UNVFRBQDSA-N 494.636 3.826 0 1 JHAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95847837 KOOMWTSRVMNQAA-UDCNLSRBSA-N 490.604 3.852 0 1 JHAF COc1cc2c(c(OC)c1)[C@]1(C)[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)[C@]1(C)CCCC[C@H]1C 101674639 ZMDXZEQLAYWSOX-DDKQSBBASA-N 482.621 3.853 0 1 JHAF C[C@@H](COC(=O)N1CCc2cc(S(C)(=O)=O)ccc21)C1CCN(C(=O)OC(C)(C)C)CC1 103271275 RYBYVKDGSLFNOG-INIZCTEOSA-N 466.600 3.872 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(OCCF)ccc3[nH]2)CC1 103297248 GGADGPKOLXJMPS-UHFFFAOYSA-N 468.573 3.857 0 1 JHAF CN1C(=O)NC(=O)[C@]12Cc1cc3ccc(CN4CCC(Cc5ccccc5)CC4)nc3cc1C2 116056320 BJHAYZOULIGDKJ-MUUNZHRXSA-N 454.574 3.709 0 1 JHAF CCOC[C@]1(c2nnc(C)o2)N[C@@H](c2nc(-c3ccc(F)cn3)c[nH]2)Cc2c1[nH]c1ccccc21 169702925 CHMXVWCAPWMNFD-NLFFAJNJSA-N 473.512 3.951 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3)C[C@@H]3C[C@@H]32)c2ccccc21 205053211 MRKUBYRIWHHSTG-GKCIPKSASA-N 451.914 3.533 0 1 JHAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCOCC3)cc2Cl)CC1 205124344 VIDXUIDVWFXJOO-UHFFFAOYSA-N 489.844 3.924 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)cc(F)c3[nH]2)C(C)C)cc1 586933462 SIBFSFPOUKFCRJ-GOSISDBHSA-N 452.939 3.667 0 1 JHAF CC[C@H](c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)n1cc(I)c(C)n1 587186158 SPONEJLYPUTBTH-CYBMUJFWSA-N 498.268 3.965 0 1 JHAF COC(=O)[C@@]1(c2nc(N)sc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587376614 PPEMJSIICAWXSQ-VBKZILBWSA-N 493.310 3.760 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@H](C(=O)O)N(C(=O)OCc1ccccc1)C2 587587684 OACYLLGIKBZISF-JDITYXQVSA-N 475.453 3.588 0 1 JHAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595561 KRLWWTCMWGMLKM-SEIBCYHCSA-N 462.454 3.901 0 1 JHAF O=C(NCc1ccc(Cl)cc1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653905 OCMBKRIVGWFMPT-UHFFFAOYSA-N 453.832 3.952 0 1 JHAF CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)[C@@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587759409 SYEFEGUGNWHIOH-QUSSIACISA-N 450.352 3.533 0 1 JHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3ccc(OCCN4CCOCC4)c(Cl)c3)N12 962673309 UKMJFOXRVGUJTC-RPLLCQBOSA-N 496.007 3.787 0 1 JHAF Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962929847 UXLRMYGCQRFMSZ-RDPSFJRHSA-N 450.878 3.941 0 1 JHAF COc1ccc([C@@H]2NN[C@H](c3c[nH]c4ccccc34)[C@@]23NCCc2nc4ccccn4c23)cc1 962986754 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CC1=C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](O)CCC[C@H](C)CC=C[C@@H]3[C@@H](O)[C@@H]1C 2356580553 SNSWAMZRGGATSG-UEHAKBEWSA-N 479.617 3.636 0 1 JHAF CN(C)c1ccc(NC(=S)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc3C2)cc1 2356811362 BNRPFMNZFRMSOO-HNVPCBRESA-N 463.695 3.808 0 1 JHAF COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 4092851 MOZBQPPURPVPRS-VWLOTQADSA-N 490.560 3.636 0 3 JHAF CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 3022701 RQRZYYUNVLPROM-UHFFFAOYSA-N 456.495 3.848 0 1 JHAF NCCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4ccc(C(=O)Nc5ccccc5)cc4)C3=O)cc12 13603514 CENVHPPLFNHJGV-RUZDIDTESA-N 481.556 3.585 0 1 JHAF CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(NC(=O)c3ccc(Cl)cc3Cl)CC(=O)N21 16040987 HLLBMPXTCIHPMV-GOSISDBHSA-N 471.344 3.650 0 1 JHAF biogenic CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccc(C#N)cc3)c2=O)cc1 25425262 KDMOGKKOEZWMEF-KNQAVFIVSA-N 495.539 3.826 0 1 JHAF biogenic O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1 28379427 YSNMVDVQOSTSDX-ONFDZLJGSA-N 458.473 3.969 0 1 JHAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@]3(O)c3ccoc3)[C@]12C 32296309 HEXOJOUVBWMVKD-NYRHLYKRSA-N 482.573 3.733 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCc2ccccc2)CC1 40423576 LVIUMRMVTYJEKU-UHFFFAOYSA-N 474.001 3.691 0 1 JHAF O=C(O)C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1ccccc1Cl)C(=O)O 40892320 PJNADQRRHLSFDN-SFHVURJKSA-N 455.854 3.795 0 1 JHAF O=C1[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C[C@H](O)[C@@H]1CC1CC1 72116731 KLXDWDCODDZSIF-VJBMBRPKSA-N 462.011 3.770 0 1 JHAF COC[C@H](C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 73222505 PRLQJMZZLUVWAX-RDJZCZTQSA-N 450.605 3.673 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1 95729419 PWAJCKNFZJQXGY-XLNZFTOWSA-N 484.641 3.843 0 1 JHAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95868143 AMSDDGJTSNTYIX-JIMJEQGWSA-N 490.531 3.739 0 1 JHAF O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2 95901164 QCWGZZFVUFXXDT-IQKBUIRBSA-N 465.550 3.728 0 1 JHAF COc1cc2ncnc(Nc3cc(I)ccc3C(=O)O)c2c(OC)c1OC 96916392 OBKHZMZDTORGNN-UHFFFAOYSA-N 481.246 3.702 0 1 JHAF COC(=O)c1ccc([C@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2Cc2ccncc2)cc1 100277205 LJSVXWVJXUZYAZ-PKTZIBPZSA-N 468.465 3.766 0 1 JHAF CNC1CC2(CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)C2)C1 145265650 MZJXNLLEIQMTTM-UHFFFAOYSA-N 453.550 3.978 0 1 JHAF CC(=O)c1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)cc1 165862369 OWQMYZKWPVLVTN-UHFFFAOYSA-N 494.507 3.920 0 1 JHAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NS(=O)(=O)c1ccccc1 169321449 ALPXOKVDXYNMQA-WMBAMOEHSA-N 491.650 3.672 0 1 JHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(F)c(Br)cc1F 221676725 XICFZWGQSFTILV-PSQXESDUSA-N 461.238 3.536 0 1 JHAF CCOC(=O)C1=C(C)O[C@@H]2O[C@H](CO)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2S1 253664604 LGJGDAXEUBOXEJ-JDNYXELFSA-N 486.586 3.801 0 1 JHAF CCCCNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(C[C@H]3CC[C@H](N)CC3)c2n1 261129176 KSZDMKRJEQNXAQ-XUTJKUGGSA-N 462.646 3.632 0 1 JHAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299880438 MGWMYDCGWLDMQX-LSQMVHIFSA-N 462.594 3.753 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(C[C@@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2c1 586984632 HVCDWDIDSJHFHJ-LJQANCHMSA-N 493.427 3.824 0 1 JHAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ncc(Br)cc32)[C@H]1c1ccc(F)cc1 587325227 XEFVRKYBSFTYBB-UWJYYQICSA-N 455.239 3.895 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(I)cnn2C)N1 587737995 JDJARMTXWNXKOA-WPPNPWJKSA-N 450.093 3.550 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587767080 HYWPHEAETZBCGD-SRMJIJMDSA-N 477.330 3.813 0 1 JHAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587767135 INLHBXRZRVNSGY-XCLFUZPHSA-N 473.383 3.948 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@]23CCNC3)N1 587774821 OYAHWWQQRADREX-KHIBUBOWSA-N 468.411 3.938 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810339 WOTMJENPOODHOD-YTEVENLXSA-N 480.330 3.515 0 1 JHAF O[C@](CN1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F 653749338 GBMQIZOUPNBAKE-XMMPIXPASA-N 484.482 3.513 0 1 JHAF CC(=O)N1CCC([C@]2(c3ccc(F)cc3F)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)CC1 962626678 DCKMWVPZOZFJKQ-GGAORHGYSA-N 498.448 3.964 0 1 JHAF CCOC(=O)[C@@H](F)[C@@]1(CC)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963072417 ZTTJTQJXTXGTLQ-FTWJINIUSA-N 492.544 3.672 0 1 JHAF COc1cc([C@@H]2NC(=O)N(C)C3=C2[C@@]2(CCC3)NCCc3c(C(=O)O)cccc32)cc(OC)c1OC 963132611 RCEHEVRQVNFONJ-HOFKKMOUSA-N 493.560 3.586 0 1 JHAF COc1ccc(-n2c(COC3CCOCC3)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1 1857615322 RLPIVCPKSMALAS-LMKMVOKYSA-N 499.974 3.937 0 1 JHAF CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)[C@@H]2CCC[C@](C)(O)[C@@H]2O3)O1 2356464990 HGMCTVZVFXDCGP-VVHBXYOFSA-N 452.507 3.594 0 1 JHAF CC=C(C)C(=O)OC(C)(C)[C@@]1(CC2=CN[C](N)C=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 2356858120 QTDGIUXKBSXCJG-MUUNZHRXSA-N 493.580 3.561 0 1 JHAF O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl)Nc1ccccn1 4093027 VHBIXCJCEQDLPZ-UHFFFAOYSA-N 456.974 3.931 0 3 JHAF Cc1cc(NC(=O)OC(C)(C)C)c(-n2nnnc2[C@H](C(=O)c2ccccc2)N2CCOCC2)cc1C 199242124 BCOWGDXKMLZXIG-QFIPXVFZSA-N 492.580 3.882 0 3 JHAF CN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2 2909059 BWNLWEWNFUABBK-UHFFFAOYSA-N 479.583 3.986 0 1 JHAF Cc1ccc(-n2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c3ccccc3c2=O)cc1C 2938122 KSSLAKGGZJRYRD-UHFFFAOYSA-N 486.616 3.554 0 1 JHAF CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1 28641501 PRICKWSOIKQPFF-NRFANRHFSA-N 483.012 3.776 0 1 JHAF in-vivo CC(=O)c1sc(NC(=O)N[C@@H]2CCNC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C 28975173 YIHKVKMNPOHFTQ-JAXLGGSGSA-N 487.645 3.848 0 1 JHAF Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3F)nncc2c1-c1ccccc1F 36088284 FFIJKSHMFVHCAE-UHFFFAOYSA-N 455.375 3.722 0 1 JHAF COc1cc(CCCOC(=O)CN2CCOCC2)cc2cc(-c3ccc4c(c3)OCO4)oc12 66098507 MCOSBGZIVGTGPK-UHFFFAOYSA-N 453.491 3.645 0 1 JHAF Cc1noc(C)c1CN1C(=O)COc2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)ccc21 70725351 IZHDJXVLMSZONH-UHFFFAOYSA-N 460.412 3.561 0 1 JHAF CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1 72174410 NKGBJFZCCPPWIY-NHCUHLMSSA-N 493.077 3.566 0 1 JHAF CC(=O)N1CCN(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc(F)cc2)CC1 82140992 HACPLNPLVIZZKQ-UHFFFAOYSA-N 481.959 3.895 0 1 JHAF NC(=O)c1ccc(F)c(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c1 84597153 XBQVVNACNNRQJA-UHFFFAOYSA-N 473.382 4.000 0 1 JHAF COc1ccc([C@H]2SCC(=O)N2NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1OC 84672511 JHZWCPYNCIZZIX-OAQYLSRUSA-N 458.927 3.666 0 1 JHAF CN1CCN(C(=O)c2ccc3c(c2)/C(=C(/c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1 84741617 TWCZHQYHTGRVAU-OCOZRVBESA-N 463.541 3.862 0 1 JHAF COc1cc(N2CCC(N)CC2)ccc1-c1nc2c(C)nn(C3CCCCCC3)c(=O)c2[nH]1 95555196 GDUIFHBFLBPPOC-UHFFFAOYSA-N 450.587 3.926 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95688444 GLKVRACLSULUNI-QZMQVMSPSA-N 457.546 3.514 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccn1)CC31CCN(C(=O)c2ccccn2)CC1 95796734 NEIMUKFKPQFHGR-RUZDIDTESA-N 497.599 3.690 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@@H](CO)N3)c1 95878471 SGBKWQAGQMGIJJ-GNMGOMLTSA-N 499.567 3.774 0 1 JHAF CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ncnc4ccoc34)n[nH]c2C1(C)C)c1ccccc1 96172511 GVOXBNWBPNXFLS-GOSISDBHSA-N 460.542 3.753 0 1 JHAF COc1cc([C@@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2Cc2ccco2)cc(OC)c1OC 100276120 ZCGLMAUWXBKNGB-RBUKOAKNSA-N 455.488 3.519 0 1 JHAF O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(CO)c1 103256374 IWGYKKQUKQZOMH-UHFFFAOYSA-N 456.506 3.665 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 169364940 QDFOJWNWQBMVOL-DLFLOYDBSA-N 454.014 3.685 0 1 JHAF COc1ccccc1NC1CN(C(=O)c2ccc(S(=O)(=O)Nc3cccc4cccnc34)cc2)C1 200253681 RQSYUAXFWHDGTF-UHFFFAOYSA-N 488.569 3.981 0 1 JHAF O=C1NC(=O)/C(=C/c2cnn3c([S@@](=O)Cc4ccccc4)cc(-c4cccc(Cl)c4)nc23)N1 205038226 VQIJPCMGEFWSFF-VEOIWXOGSA-N 477.933 3.538 0 1 JHAF CN1CCN(c2ccc3[nH]c(-c4ccc(S(=O)(=O)NCCc5cccs5)cc4)nc3c2)CC1 586944241 OWSXDMICKVZUKU-UHFFFAOYSA-N 481.647 3.564 0 1 JHAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccnc(O)c5[nH]4)c3c2)cc1 586952001 DDBMXDBJADOBBB-UHFFFAOYSA-N 477.502 3.784 0 1 JHAF COc1cc(/C=C/c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)ccc1Br 586977696 QHYZUKDQZKXYII-XVNBXDOJSA-N 478.368 3.525 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c12 587157182 ICXFVYDRPNOWDT-UHFFFAOYSA-N 494.346 3.550 0 1 JHAF O=C(NCCc1nc2c(Br)cnc(Br)c2[nH]1)OCc1ccccc1 587227906 AYBZWTTWTBCHLT-UHFFFAOYSA-N 454.122 3.952 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccc(S(N)(=O)=O)cc2)N1 587840624 LOMLQIUJYOWJMS-ODXCJYRJSA-N 464.360 3.650 0 1 JHAF Cc1cc([C@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1 606303246 TTWAYHJJEHLVNR-GFCCVEGCSA-N 454.250 3.599 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1cccc(OCCC(=O)O)c1)N(C(=O)c1ccccc1N)CC2 963145162 WQCSKLXXECEZEB-SANMLTNESA-N 476.529 3.927 0 1 JHAF Cc1oc(=O)c(NC(=O)c2ccccc2)cc1[C@]1(C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963240194 YGKFMTLUEXVYIC-CUNXSJBXSA-N 469.497 3.611 0 1 JHAF COc1ccc2c(c1OC)[C@@](CO)(c1ccccc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963804800 AMAXISUOOUKSPH-MUUNZHRXSA-N 470.525 3.689 0 1 JHAF Cc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(Br)cc1 1351901435 CGNQAQSFDKVLLN-UHFFFAOYSA-N 453.134 3.977 0 1 JHAF C[C@@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO 2356392420 CAJSDLMSCZXCNV-GWNFJRRPSA-N 464.687 3.520 0 1 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1c1cccc(C)c1 72137601 KURUNDOIFGUUBI-IBGZPJMESA-N 450.354 3.993 0 3 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC1CCCCC1)CC31CCN(C)CC1 95796682 VCUNUYLSVMARMQ-JOCHJYFZSA-N 454.615 3.542 0 3 JHAF Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)O)CCCC1 8635421 OOQQZCPVFCTMSU-OTWHNJEPSA-N 470.639 3.868 0 1 JHAF biogenic CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCCCCC3)c(=O)c2c1 9490570 VOICSUKXYVLNON-UHFFFAOYSA-N 457.527 3.509 0 1 JHAF O=c1[nH]c2ccccc2n1C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1 13819793 UBSGPBQBBCDFAL-HXUWFJFHSA-N 493.633 3.691 0 1 JHAF O=C([C@H]1COc2ccc(O)cc2O1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13864775 IEAKJRQVQSJMIN-XMMPIXPASA-N 466.484 3.744 0 1 JHAF C[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(=O)N1CCOCC1)CC1CCCC1 40421678 ISASYAAYECPXSH-MJGOQNOKSA-N 485.547 3.947 0 1 JHAF CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cncc(-c3cccnc3)c2)C1=O 40822500 OXNHTLKZTBCVGT-GVAUOCQISA-N 493.652 3.705 0 1 JHAF CN(C)CCOc1ccc(CCNC(=O)c2ccc(Br)o2)cc1Br 42921306 NSVROUWNRXWZBM-UHFFFAOYSA-N 460.166 3.718 0 1 JHAF CC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 43071235 XIZZHFSPMWESTN-GLCJEOIMSA-N 472.549 3.590 0 1 JHAF Cc1ccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 49021324 VSNMJSMVVIITRP-MKXGPGLRSA-N 455.363 3.555 0 1 JHAF CC(C)C(=O)c1c(O)c(C[C@H]2C(=O)[C@@H](C(=O)C(C)C)C(=O)C(C)(C)C2=O)c(O)c2c1OC(C)(C)C=C2 49538502 YSDADENHERFOBM-FUHWJXTLSA-N 498.572 3.868 0 1 JHAF biogenic CN1CCN(c2ccc(NC(=O)c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1 59031743 SXHAJJSUWPCOGJ-UHFFFAOYSA-N 465.985 3.687 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 82193927 UTDXOJFGKXMSQW-SJBWYUQZSA-N 466.578 3.515 0 1 JHAF CCN(CCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 84670417 TUXIGARHFZAMKK-QFIPXVFZSA-N 495.368 3.998 0 1 JHAF CCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 84705061 LZUVYNLKKXOOOT-UHFFFAOYSA-N 458.400 3.667 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95797604 KBLJEXCMUHWHIQ-ARNLJNQMSA-N 463.484 3.835 0 1 JHAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4C)cc3C(=O)N2C)O1 95888797 OBHPPQXEACEVNF-QTGUNEKASA-N 480.565 3.546 0 1 JHAF COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4c(C)noc4C)oc3C)cc2)nc1 144590092 SOKVOUSZWKKAAR-UHFFFAOYSA-N 497.529 3.961 0 1 JHAF COC(=O)[C@H]1[C@@H](c2ccc(I)c(Br)c2)C[C@@H]2CC[C@@H]1N2C 169359605 SOOWMMHWPWUDNC-JLUCKKNBSA-N 464.141 3.793 0 1 JHAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695163 HKAJDVBSGPKCBX-NHCUHLMSSA-N 477.517 3.650 0 1 JHAF COCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695750 ZPAPOHDKKRFTJL-SFTDATJTSA-N 463.490 3.526 0 1 JHAF C/C=C1/CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@@H]1OC(=O)c1ccccc1 238735890 XSGQLZZTGOOMEP-DZYBTKIXSA-N 470.569 3.564 0 1 JHAF CCN1CCN(CCCOc2ccc(N=c3c(C(=O)O)c[nH]c4ccc(F)cc34)cc2)CC1 473153293 ZXWCIARGOLSZBB-UHFFFAOYSA-N 452.530 3.644 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)c(F)cc2[nH]1 586945832 MFJOISYBXRMDAH-GFCCVEGCSA-N 468.348 3.897 0 1 JHAF N[C@H](Cc1nc2cc(I)cnc2[nH]1)c1ccc(Br)cc1F 587143602 AQDWUEVSBNXKKJ-LLVKDONJSA-N 461.076 3.707 0 1 JHAF O=S(=O)(c1ccc2nc(-c3cncc(I)c3)[nH]c2c1)C(F)(F)F 587184059 CCQUXGMXCQUWRE-UHFFFAOYSA-N 453.183 3.523 0 1 JHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(CN4CCOCC4)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240035 PWTNWUHRCQBYKP-JDITYXQVSA-N 470.614 3.950 0 1 JHAF O=C(O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587333773 LJQROOPESFOTGB-BWKNWUBXSA-N 478.407 3.646 0 1 JHAF Cn1c(=O)c(S(=O)(=O)Cc2ccc(F)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 653797917 SHDYOXZMPREIET-UHFFFAOYSA-N 463.494 3.666 0 1 JHAF CNC(=O)COc1c(C)cc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1C 963171477 BIPSTBDJKSDUSO-PKOBYXMFSA-N 470.875 3.789 0 1 JHAF CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963491979 ONUSLNFFFBTNCH-SIBVEZHUSA-N 463.534 3.542 0 1 JHAF COc1ccc2c(c1OC)[C@]1(C[C@@H](C)[C@H](C)C1=O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796227 OGTKFYYVHPUYAP-RSJDLPBQSA-N 460.530 3.893 0 1 JHAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1cccc(N)n1 1772614172 JBXKHQUAMLHTOS-UHFFFAOYSA-N 468.627 3.956 0 1 JHAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(CF)c4)c(F)c3)c2)cn1 1772619986 UNNKJNLMCQNJOY-HSZRJFAPSA-N 481.478 3.942 0 1 JHAF O=C(C1CCOCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1 1857649156 WBHSWQGEGHFEDF-UHFFFAOYSA-N 480.012 3.998 0 1 JHAF COc1cc(C[C@H](COC(C)=O)Oc2ccc(CCCOC(C)=O)cc2OC)ccc1OC(C)=O 2356448356 AWEOKDUFFJRFOH-JOCHJYFZSA-N 488.533 3.678 0 1 JHAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3C[C@@H](OC(=O)Cc4ccccc4)C[C@H]2N3C)cc(OC)c1OC 2356618737 FKUUUFHXKIFGSF-SSGKUCQKSA-N 495.572 3.658 0 1 JHAF C[C@@H](OC(=O)C=Cc1ccccc1)[C@@H]1CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356620692 BPTWUMQKPBIGJX-MDJBYAARSA-N 496.644 3.772 0 1 JHAF CCCCC[C@@H]1CC=C(C)[C@H](O)C(C)(C)C(=O)[C@H](C)C=C(C)[C@H]2C[C@H](O)C[C@@](O)(CC(=O)O1)O2 2356689346 GEJXYOJDTGLZJE-MKYICKHOSA-N 480.642 3.986 0 1 JHAF COc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3OC)[C@@H](C)C(=O)[C@@H]2C)c(OC)c1OC 13118922 MAUQUWBBLQANLW-FQZPYLGXSA-N 459.539 3.965 0 3 JHAF CCOc1ccc(CCNC(=O)c2cc3ccccc3n2CCN2CCOCC2)cc1OCC 169341303 KYCQZFWUKRRWMS-UHFFFAOYSA-N 465.594 3.743 0 3 JHAF COc1cccc(CN2CCN3C(C(=O)Nc4ccc(-n5cccc5)cc4)=COC3=NC2=O)c1 205232426 JITHQWYSYSHGMT-UHFFFAOYSA-N 457.490 3.590 0 3 JHAF CCN(C(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O)c1cccc(C(F)(F)F)c1 8595297 OQOQZFCXXAQWGC-UHFFFAOYSA-N 468.497 3.831 0 1 JHAF Cn1ncc(C(=O)N2CCN(c3ccccc3F)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1 8602485 IWIMHKTWSCLGIW-UHFFFAOYSA-N 471.577 3.636 0 1 JHAF CC1(C)Oc2c(c(O)c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c23)[C@@H](O)[C@H]1O 13382514 URIYKZJKPWZIOI-ZEQKJWHPSA-N 458.466 3.962 0 1 JHAF biogenic COc1cccc2c1CC[C@H]1CN(CCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21 13807856 JSVIAXKQDMQOAP-OXJNMPFZSA-N 461.587 3.965 0 1 JHAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O 14697286 JRKFVXPFQQFSJD-BCHFMIIMSA-N 450.487 3.926 0 1 JHAF biogenic,in-vitro CC1=CC[C@H](C(=O)NCCc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)C3=N)cc2)CC1 28017382 SBEDDVWOIMFZRT-NRFANRHFSA-N 472.655 3.665 0 1 JHAF Cc1cc(C)n(-c2cc(NC(=O)COc3ccc(CN(C)C)cc3)nc(-c3ccc(C)o3)n2)n1 29041702 IPVNHQWAYBEVDL-UHFFFAOYSA-N 460.538 3.927 0 1 JHAF CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1 34663234 VBMPRCMEFUCQPO-SJHORNLWSA-N 497.602 3.942 0 1 JHAF O=C(c1ccccc1)n1ccc2cc(CNC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 45315075 PVFRBKGUAGZONY-MHZLTWQESA-N 487.510 3.877 0 1 JHAF CCOc1ccc(C(=O)NC[C@@H](C)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1 49072023 IBEVOLBBYRFIRS-OAHLLOKOSA-N 460.456 3.838 0 1 JHAF C[C@H](C(=O)NCc1ccc(C(C)(C)C)nc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 60328167 WJPVMULOZOTBKB-INIZCTEOSA-N 476.618 3.910 0 1 JHAF COc1cc2nc([S@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2cc1NC(=O)c1ccco1 72174922 FTJNLKYMPKALQY-YTTGMZPUSA-N 454.508 3.745 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 82214506 FYEYQFYZVNFPDG-NSAKHVLCSA-N 454.542 3.646 0 1 JHAF CC1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1 87723452 BOQOQFWDFXIKGR-UHFFFAOYSA-N 492.605 3.999 0 1 JHAF COc1cc(CN2CC3(CCN(C(C)=O)CC3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 95865304 PQKWWVMHIZRLPU-RUZDIDTESA-N 493.604 3.623 0 1 JHAF CCCNC(=O)N1CC2(CCN(Cc3ccccn3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95865730 FSAUQKVGTJQDGV-DEOSSOPVSA-N 491.636 3.584 0 1 JHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95866209 QMDNDJCCBDKKQB-GIFXNVAJSA-N 463.484 3.835 0 1 JHAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccncc1 95881855 QNNNGHWPHFGBDZ-QNEBNACWSA-N 492.579 3.713 0 1 JHAF CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccc(C)cc3)O[C@@H]1CO2 95892331 XEPYWMIVTVXTGR-UNWVZKJWSA-N 480.565 3.546 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)cc2F)CC1 104200003 SHGLEGDQDDHGTH-GGAORHGYSA-N 493.410 3.978 0 1 JHAF Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(CCn4cccn4)CC3)cc2)CC1 112969454 YNDOYMIWZOONKU-UHFFFAOYSA-N 489.624 3.518 0 1 JHAF COc1ccccc1-c1csc2nc(N3CC[C@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3CC(OC)C4)c12 146381522 NGJZXISYPOKAGU-ULQDDVLXSA-N 493.633 3.825 0 1 JHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4nccnc4c3)c2)c2cncnc21 169707651 CEVOFWXTCDGEGR-UHFFFAOYSA-N 451.490 3.763 0 1 JHAF C[C@@]1(O)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1 224424277 WYEBITZXMREEND-OAQYLSRUSA-N 459.428 3.651 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N(C)CC(F)F)c3Cl)C2)cc1 261101998 GOHOQXSOLQVKOP-SUMWQHHRSA-N 453.921 3.686 0 1 JHAF COCCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCC4)c23)C[C@@H]1C 261185463 XHINXCNENHZYAY-SFHVURJKSA-N 465.598 3.896 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](C)N4)[nH]c2c1 587122232 ATNNRILCYAFYLV-MEDUHNTESA-N 456.494 3.812 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C[C@@](O)(c2nccn2C)C(F)(F)F)N1 587710868 UUXCJMSQLQJOSE-FDOKIQAASA-N 450.274 3.911 0 1 JHAF O=C1[C@H]2C[C@H]2C(=O)N1C[C@@]1(c2ccc(F)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962646362 UNYZNFUUGLOOQX-DZNDNOMISA-N 481.571 3.821 0 1 JHAF CCOC(=O)c1nocc1[C@@]1(c2ccc(Cl)cc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963027358 NWJVVIGQWIIBCI-BSEYFRJRSA-N 451.910 3.850 0 1 JHAF COc1cc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc2c1OCO2 963152977 KDOFTRXJSLBKJB-QHCPKHFHSA-N 462.502 3.811 0 1 JHAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@H]1C)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963413385 GXZYCAHQKKBNGX-XKCXEGMISA-N 488.540 3.693 0 1 JHAF CCOC(=O)CC[C@@]1(c2ccccc2CN2CCCCC2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963492509 RLVDDYKJDCRAPC-CUBQBAPOSA-N 480.605 3.872 0 1 JHAF COc1cc(O)c(C(=O)C[C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(OC)c1 963551378 NHEZPXZILHFDSM-CCLHPLFOSA-N 477.513 3.539 0 1 JHAF C[C@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cccc5[nH]ncc45)cc3n2)C[C@@H](C)O1 1772609648 YEUPVQPLTSXRKA-GASCZTMLSA-N 450.568 3.685 0 1 JHAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCc4ncsc4C3)c2cn1)c1ccc(F)cc1 1772636312 XCYWOWLIELTFTO-FQEVSTJZSA-N 481.557 3.750 0 1 JHAF CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1O 2356543942 WMHMGPUINRVYES-UNWVZKJWSA-N 476.614 3.676 0 1 JHAF CC(=O)O[C@@H]1[C@H](O[C@@H]2CC[C@H](C)[C@]3(C)C[C@H](C(C)=CC=CC(C)(C)O)CC[C@H]23)OC[C@@H](O)[C@@H]1O 2356677265 MRYOFKDORPTZIE-ACEGGXJLSA-N 480.642 3.507 0 1 JHAF O=C(NCc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 2960435 OSEXQBXDAZKUNR-UHFFFAOYSA-N 483.572 3.920 0 3 JHAF CCOC(=O)[C@@]12CCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@H]2CC(=O)N1CCCC1 203469423 MDYRJSBGVVLJDW-CJFMBICVSA-N 458.986 3.971 0 3 JHAF Cc1ccc(C)c(NC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)c1 9692475 JNLCGOMVWMOLSI-FQEVSTJZSA-N 452.561 3.966 0 1 JHAF COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc4c(c3)OCO4)CC2)[C@H]1O 11972356 DAOJXIKYZBBTFG-SXOMAYOGSA-N 486.568 3.803 0 1 JHAF CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 20138161 ACMZJJVOSXZGQX-FLSMRUOLSA-N 488.515 3.741 0 1 JHAF CCOc1cc([C@H](CC(=O)OC)N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)ccc1OC 26578705 IPJCEXVZGXVNRE-JTQLQIEISA-N 455.360 3.551 0 1 JHAF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ncc[nH]3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 27656685 DTHSYMUBBFRCQB-QHCPKHFHSA-N 472.549 3.665 0 1 JHAF CN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)n(C)c4c3=O)cn2)C1 35985443 NZDZGLHHMZPWFD-FQEVSTJZSA-N 482.510 3.945 0 1 JHAF CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1 43123396 DQMMOHPPKACCQN-QHCPKHFHSA-N 460.622 3.901 0 1 JHAF in-vivo COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 45229158 VBVPPVQNNRYSPE-UHFFFAOYSA-N 486.975 3.999 0 1 JHAF C[C@H](NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)NC1CCCCC1 66112179 GHUIPCYYZHRYJX-KMRXNPHXSA-N 477.605 3.964 0 1 JHAF CC(C)COC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@@H](c4ccccc4)NC3=O)ccc21 72178326 NJMSERQFEUYULJ-FQEVSTJZSA-N 457.552 3.687 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)CC1CCCCC1 95848204 RZKDUVXCVDUJNN-CEYNDMKZSA-N 471.642 3.767 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCCCC1)O2 95854335 VJBUGJFZXIHAGL-RNHFSVANSA-N 488.673 3.949 0 1 JHAF 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CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 82180925 YXLZEXHPZKYERT-GIWBLDEGSA-N 458.599 3.741 0 1 JHAF COC(=O)C(C)(C)Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC 84615420 XUEKXYYWXQZJMF-ZHACJKMWSA-N 493.578 3.670 0 1 JHAF O=C(c1ccc(C(=O)N2CCC[C@H](N3CCCC3)CC2)cc1)N1CCC[C@H](N2CCCC2)CC1 96284339 CZDTWWIDKSJJCN-UIOOFZCWSA-N 466.670 3.868 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(NC(=O)/C=C\c5ccc(Cl)cc5)[C@H](C2)N(C)CC[C@]314 100576047 LCRBGGVXFPUISF-BAGMQUSCSA-N 478.976 3.539 0 1 JHAF CCCCCC[C@H](CCCCC[C@H](O)C(N)=O)OC(=O)[C@@H]1CC=CN1C(=O)c1ccccc1O 103230329 HDPPSWUQDQXSJU-NWSQWKLXSA-N 474.598 3.799 0 1 JHAF COc1cccc(-c2cn(C/C=C\COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)nn2)c1 103244647 JFLPIWWGZNBKCA-LLHWWHOWSA-N 473.533 3.918 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cn5cnc6cccnc65)C4)cc23)ccn1 200834210 PZHFNBGCICDCGG-HRFSGMKKSA-N 481.560 3.782 0 1 JHAF CCCN[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1 206312159 YAKWNMILEUXLOF-SXOMAYOGSA-N 478.681 3.828 0 1 JHAF Cc1ccccc1OCc1nnc(SCC(=O)NC[C@@H]2C(=O)N[C@@H](C)C[C@@H]2C)n1-c1ccccc1 207305713 WWOBOYRXVGMLCP-ZJOUEHCJSA-N 493.633 3.524 0 1 JHAF Brc1c(Br)c2c3c(nc(N4CCNCC4)n3CCC2)c1Br 213511983 FUOROZXAYONUGD-UHFFFAOYSA-N 479.014 3.680 0 1 JHAF COc1cc(C(F)(F)F)ccc1COC[C@H](O)CN1CCC(C(=O)Nc2ccccc2)CC1 473154507 IDTATHNFNARTJV-OAQYLSRUSA-N 466.500 3.942 0 1 JHAF COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587340396 SNHGOWYLGAKAMS-KHOMTPLRSA-N 471.481 3.811 0 1 JHAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(I)c1O 587429391 UXCBMRVZOLIZLW-BLVKFPJESA-N 452.244 3.893 0 1 JHAF COC(=O)[C@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587586805 JTAHGJAFLMTGKH-YWWLGCSWSA-N 469.490 3.665 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C[C@](O)(c2nccn2C)C(F)(F)F)N1 587710870 UUXCJMSQLQJOSE-LWNYNHHKSA-N 450.274 3.911 0 1 JHAF Cc1ccc([C@]2(C[C@H](C(=O)O)n3cncn3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587757679 HJPBGCRRRFQLSL-ZFGLAFRWSA-N 473.346 3.982 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Br)c(S(N)(=O)=O)c2)N1 587839802 IPFGEAGZXVIAMO-VVVCHXIZSA-N 492.208 3.796 0 1 JHAF COc1cc(C[C@@](C)(C(=O)O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)ccc1O 587868152 HBZUTQSJBVMLOP-FQEVSTJZSA-N 451.401 3.729 0 1 JHAF CC(C)(C)C[C@@]1(c2ccccc2C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963204638 MRKDQTVEAHQNLV-IUKKYPGJSA-N 460.500 3.866 0 1 JHAF COc1cc2c(cc1OC)[C@](C)(c1c[nH]c(C(=O)O)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963804920 BXJOVGOQRZYANX-MHZLTWQESA-N 487.512 3.743 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(C)cc2)C[C@@H]1OC 1857646293 LUOHYMXTGONBCD-GGAORHGYSA-N 461.990 3.527 0 1 JHAF CC1=C[C@]2(O)[C@@H]3[C@H](C[C@]24C(=O)N(C)C(=O)[C@H](c2ccccc2)[C@@H]4[C@@H]1C)[C@@]1(O)O[C@@]3(C)C[C@H](C)C[C@@H]1C 2356526587 CPCSTQBNIPZIMN-QJFHZLIMSA-N 493.644 3.878 0 1 JHAF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356645335 MFEVBBHCDHXRAO-CMOHEFPVSA-N 466.703 3.742 0 1 JHAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1 95892916 PZXWXIAUASIELU-QFUCXCTJSA-N 472.925 3.536 0 3 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)N1CCCC[C@@]21C(=O)OC 102875599 HFXYAIBEBGMMQP-ANAFOTAVSA-N 480.536 3.575 0 3 JHAF NC(=O)C1CCN(Cc2c(Cl)c(Cl)c(CN3CCC(C(N)=O)CC3)c(Cl)c2Cl)CC1 1659432 ZQBBWCOWZQHQSH-UHFFFAOYSA-N 496.266 3.695 0 1 JHAF COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 1660960 FORQRZMCKXEMAR-SFHVURJKSA-N 475.328 3.884 0 1 JHAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C 1827613 QIRJVTXNJBBANX-ZWKOTPCHSA-N 482.514 3.694 0 1 JHAF CC(C)OCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2109824 NDCQYBTUSSDZLB-HHHXNRCGSA-N 474.561 3.953 0 1 JHAF biogenic O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCCO2 13447904 BFTMOCJDNVPZEK-UHFFFAOYSA-N 452.505 3.703 0 1 JHAF Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(N4CCOCC4)cc3F)cc12 13611512 IJULQVPTGWFUIR-UHFFFAOYSA-N 490.417 3.843 0 1 JHAF COC1(CNCc2cccc(-n3cccn3)n2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 13797274 UXJGRUKKWHCPKF-UHFFFAOYSA-N 474.392 3.985 0 1 JHAF COP(=O)(OC)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C 27299936 UHWXBKNWABBLRY-NHCUHLMSSA-N 490.493 3.677 0 1 JHAF CC(=O)N1Cc2ccccc2C[C@]2(N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc2)C1=O 36375526 XHZQTFKWGLCEBO-GGXMVOPNSA-N 484.552 3.836 0 1 JHAF CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2cc(F)cc(F)c2Cl)CC1 40393662 GVYNCFZOJJTICP-HNNXBMFYSA-N 485.984 3.905 0 1 JHAF CN1CCN(CC(=O)O[C@@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 58559643 VANYNAYYQKUCBP-YSPZNPPASA-N 461.650 3.827 0 1 JHAF CC(=O)O[C@@H]1C=C[C@H](OCCCOc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H]1C 66251648 PDZLLRLDZPDGCT-HRCLSFSHSA-N 482.485 3.889 0 1 JHAF O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CCC(CF)(CC1)C2 73140798 DXMCIEXJGUDMBA-UHFFFAOYSA-N 452.574 3.862 0 1 JHAF Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCC(C)CC3)c12 82172262 BATBCBJHPMYIAA-UHFFFAOYSA-N 493.633 3.923 0 1 JHAF O=C(NCCO)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82197302 QAVVMVZRWVGNMN-NSOVKSMOSA-N 486.612 3.624 0 1 JHAF CC(C)[C@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206850 PSSLIPRVNHLOHV-OAHLLOKOSA-N 463.321 3.661 0 1 JHAF O=C(Nc1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95663814 MXLCRZSSJBTBSI-SONWIMMPSA-N 463.484 3.835 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccncc1 95701732 BDJJIBQHCGKLLQ-WOVHNISZSA-N 495.645 3.649 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)CC1CC1 95727793 NXVHKURFMFTURR-IECBHUPTSA-N 490.666 3.671 0 1 JHAF CC(C)N1CC2(CN(Cc3ccc(F)cc3)C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872325 FDAQIFMMBWYBMF-UHFFFAOYSA-N 474.536 3.971 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 95899527 JEESTPSHWIKCGY-CKRMUJODSA-N 483.540 3.913 0 1 JHAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cccc3ccccc23)CC1 104215635 WUGHDFPJGWGXOJ-LMSSTIIKSA-N 499.659 3.751 0 1 JHAF CN1CC(=O)N(CC(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)C1=O 145649104 UAIVNTVBSYSWAN-HXUWFJFHSA-N 492.557 3.512 0 1 JHAF Cc1cc(Nc2nc(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C 200516468 AFRURKYTUGHQPD-INIZCTEOSA-N 486.956 3.667 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccn3)CC2)C1 261192771 ZTXJUGRGUSXVNX-UWUNEBHHSA-N 484.526 3.982 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299876704 GDKMJOQOXBDRDE-CMTYHFORSA-N 474.557 3.906 0 1 JHAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4nc(Br)c[nH]c-4n3)c2)cc1 586930397 CODDMHFAVBQEBE-UHFFFAOYSA-N 458.341 3.868 0 1 JHAF CN1CCN(c2ccc3nc(-c4cccc(S(=O)(=O)Nc5ccccc5F)c4)[nH]c3c2)CC1 587156360 MUBLFFMGBYEZEB-UHFFFAOYSA-N 465.554 3.922 0 1 JHAF NS(=O)(=O)c1cc([C@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Cl 587606330 HAUFGJDKLUODOC-REWPJTCUSA-N 471.918 3.960 0 1 JHAF COC(=O)[C@]1(CC(=O)c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587805046 CYPNKNAUKRDLRB-XUSGNXJCSA-N 450.304 3.772 0 1 JHAF CN(C)C(=O)c1cc([C@]2(Cc3ccccc3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c[nH]1 962641611 PRNKQCMAFVQJGT-DVECYGJZSA-N 487.478 3.700 0 1 JHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc3ccccc3s2)C[C@H]1c1ccccc1 1772576057 JCVBGURSLNLGDA-FQEVSTJZSA-N 455.605 3.511 0 1 JHAF COCCOc1ccc(-c2nnc(-c3ccc4c(c3)C[C@@](N)(CO)CC4)o2)cc1C(F)(F)F 1772587503 HPTHIWUVWBCSHU-JOCHJYFZSA-N 463.456 3.626 0 1 JHAF O=C(O)c1noc(-c2cccc(NC(=O)c3cc(Br)c(Br)[nH]3)c2)n1 1772637474 YRNXFLRBQFOGRE-UHFFFAOYSA-N 456.050 3.540 0 1 JHAF C[C@@H](C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772649419 SIMIDBXVWTYZCU-RDTXWAMCSA-N 464.488 3.690 0 1 JHAF COc1cc2c(=NC3CCN(C(C)C)CC3)[nH]c(N3CCN(C)CC3)nc2cc1OCCC(C)C 1857765326 KSOZSNNWHHEEEW-UHFFFAOYSA-N 484.689 3.522 0 1 JHAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356304432 IFNLMABVMWZGNC-AFPQYULXSA-N 469.651 3.857 0 1 JHAF CCCC(=O)O[C@]1(C)CC[C@H](O)[C@](C)(O)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]21 2356421579 NZZIMSYNSHSKMZ-NZPPMKQISA-N 468.631 3.772 0 1 JHAF COC(=O)C1=CCC[C@@H]2[C@]1(COC(C)=O)CC[C@H](C)[C@@]2(C)CCC1=CC(=O)O[C@H]1OC(C)=O 2356493304 NRCPUYQCRMQAEF-WILGZGIRSA-N 462.539 3.634 0 1 JHAF CCO[C@]1(C)[C@H](O)CC[C@H]2[C@@]1(C)[C@H](OC(=O)c1ccccc1)C[C@@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1 2356647444 MXKOACMDOWPKFA-YJWIBFPCSA-N 498.616 3.985 0 1 JHAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 786058 CVIJBJZLNFMHSY-YMSRPXOMSA-N 474.557 3.776 0 1 JHAF Cn1c2c(c(=O)c3ccccc31)CN(C(=O)OCc1ccncc1)[C@@H]2c1ccc2c(c1)OCO2 13559285 JFFLDLFNIZRVMA-HSZRJFAPSA-N 455.470 3.904 0 1 JHAF Cc1ccc([C@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)cc1 20138327 JORBEUKNXOFKLT-TZKYFUQOSA-N 458.489 3.650 0 1 JHAF COc1cc(C[C@@H](C(=O)NCc2ccccc2)[C@H](CO)Cc2ccc(OC)c(OC)c2)ccc1O 28008861 NTNORNMKMVEDLE-XZOQPEGZSA-N 479.573 3.744 0 1 JHAF COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2c1 28703210 GOIKLSVKGHTOJT-QGZVFWFLSA-N 485.569 3.761 0 1 JHAF O=C(OCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)N1CCOCC1 29569069 XUHUVIQOLLIKDH-UHFFFAOYSA-N 481.572 3.569 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5c(F)cc(F)cc5[nH]4)CC3)c2c1 45167287 AHLKBDBRAFXZRV-QHCPKHFHSA-N 467.520 3.686 0 1 JHAF Nc1nc(N2CCN(C(=O)OCc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1 66101520 WBNIMWDRBIBUEK-UHFFFAOYSA-N 464.526 3.933 0 1 JHAF CCCC[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@H](C)CC 72138109 RNOAXHNFMVQNMX-ADAARDCZSA-N 471.683 3.759 0 1 JHAF O=C(Nc1cccnc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72179321 LETJYZXNYCRDPZ-HLAWJBBLSA-N 473.558 3.847 0 1 JHAF COc1ccc(Oc2nc(NCc3ccco3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1 82066507 YZOVYWIXUHYWLW-UHFFFAOYSA-N 482.541 3.935 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3ccccc3F)n2)CC1 82159005 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REUXTALKNNXOHE-UHFFFAOYSA-N 456.326 3.786 0 1 JHAF O=C1CCC(c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN3CCCC[C@@H]23)=C2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 238765624 GUEYPHNOECJYSV-RUNZLFIYSA-N 488.676 3.658 0 1 JHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cccc(I)c2[nH]1 586945570 ISFQVIRRJAIKHQ-UHFFFAOYSA-N 485.328 3.968 0 1 JHAF CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587428899 MZNMHHFKTFVBBW-VVDSWQSDSA-N 496.604 3.834 0 1 JHAF Nc1ncc(I)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570230 NQHODHPEAAXOKM-MAUKXSAKSA-N 460.227 3.677 0 1 JHAF CCOC(=O)c1nocc1[C@@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793172 KCXXYFUMKRHEAV-QKVFXAPYSA-N 460.303 3.974 0 1 JHAF CN(c1ccc(-c2csc([C@H]3CN(C(=O)OCc4ccccc4)CCO3)n2)cc1)S(C)(=O)=O 587923927 SFIYIQKCLHTHHZ-OAQYLSRUSA-N 487.603 3.916 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1cccc(OCC(=O)O)c1)N(C(=O)c1ccccc1N)CC2 963143098 RAMWFNZEXFJDTN-DEOSSOPVSA-N 462.502 3.537 0 1 JHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 963229428 KWBHYHPEYPQHOS-RSXGOPAZSA-N 458.539 3.551 0 1 JHAF C[C@H](O)c1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1 1772610316 PZVXIXLLHVNIBO-CWRNSKLLSA-N 485.539 3.880 0 1 JHAF CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2 1857571117 MACNYKLUIOMLPQ-UHFFFAOYSA-N 483.366 3.521 0 1 JHAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(N4CCOCC4)ccc3s1)CCNC2 1857610189 WUXSRNBPIDBGQA-UHFFFAOYSA-N 485.679 3.834 0 1 JHAF CN(C(=O)c1ccc(C=O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 1857649516 VWDDISWWOTUKBN-UHFFFAOYSA-N 454.534 3.584 0 1 JHAF CC[C@H](C)N(C)C(=O)c1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3n[nH]cc3c2)ccc1F 1857756804 CIYRKILUPYIMEP-XMHCIUCPSA-N 478.528 3.839 0 1 JHAF Cc1sc(-c2ccccc2C(=O)NCCC(N)=O)cc1C(=O)Nc1nc2c(s1)CCC2 1857769459 HDGLRTQTWFDEEM-UHFFFAOYSA-N 454.577 3.526 0 1 JHAF CC(C)(C(N)=O)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1 1911580700 YYZIUIZQIMNJMB-JOCHJYFZSA-N 460.530 3.715 0 1 JHAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CCCC3)c3[nH]c(=Nc4cccc(O)c4)sc3C[C@@H]12 2356732170 BHIKRZLDOFGXJL-FHUWYTBFSA-N 499.677 3.879 0 1 JHAF CC(C)OCCCNC(=O)[C@H](C)OC1=CC2=C3C=CNc4c3n(c(=O)c3ccccc43)[C]2C=C1 2356856395 XJGYUOGWQVCKDQ-KRWDZBQOSA-N 458.538 3.878 0 1 JHAF C[C@H]1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1C(=O)C1CC1 9117015 XVBXKCJNSJIPOJ-INIZCTEOSA-N 459.999 3.539 0 3 JHAF CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C 15936686 XDELYZXWAKZBIT-LDQAXMLRSA-N 485.334 3.919 0 3 JHAF CCCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3838539 GQRWPYCUDUHYTO-GBMMWRDOSA-N 491.679 3.789 0 1 JHAF biogenic COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=Nc3nc(NS(C)(=O)=O)nn32)cc1 13121856 VFGLVNAVIIQDMK-KRWDZBQOSA-N 476.356 3.535 0 1 JHAF CC(=O)c1c(C)c2cnc(Nc3ccc(N4C[C@H](C)N[C@H](C)C4)cn3)nc2n(C2CCCC2)c1=O 13641687 PIIDNGITKPNUBR-IYBDPMFKSA-N 475.597 3.743 0 1 JHAF CC(=O)Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 13747147 QGXSAIRCYXCNNU-UHFFFAOYSA-N 451.596 3.587 0 1 JHAF COc1ccccc1CNC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958530 CTYQLIOMRUJOFG-AJTFRIOCSA-N 474.561 3.553 0 1 JHAF biogenic Cc1ccc2c(CC(=O)N3CCOc4ccc(CN5C[C@H](C)O[C@H](C)C5)cc4C3)cc(=O)oc2c1 19790826 WWTQJRIWJJDYQC-BGYRXZFFSA-N 476.573 3.674 0 1 JHAF CCOC(=O)C1=C(C)O[C@@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O)[C@@H]2S1 26380250 KLQUNDOIRWHEPS-BDTANJOSSA-N 486.586 3.801 0 1 JHAF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1)C(F)(F)F 38256393 DSFRGIKAQFSVOE-JTQLQIEISA-N 482.402 3.990 0 1 JHAF C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCl)C(=O)CCl 43620449 SBDOUSXMESRNJK-CSZNXCMLSA-N 487.395 3.932 0 1 JHAF O=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(Cc2ccc(F)cc2)CC1 73199104 FXSRBMDBPCPKKS-UHFFFAOYSA-N 471.576 3.689 0 1 JHAF CN(Cc1ccccc1Cl)C(=O)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1 82150126 UVYJALUYFKATNR-XMMPIXPASA-N 491.975 3.660 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1ccc(OCC)cc1 82214421 KCDBFWDJAFTOSB-VKRIGBEKSA-N 480.605 3.905 0 1 JHAF CCC(=O)N1CC2(C1)CN(Cc1ccccc1Cl)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95795950 RHUOFKDQGXIEDK-OAQYLSRUSA-N 453.970 3.869 0 1 JHAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C(=O)N2C)O1 95891845 LCCOWQLPIDCIES-LMNJBCLMSA-N 486.956 3.501 0 1 JHAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95900320 LHJCGFYIVQCPBG-ZMUPPCTCSA-N 493.482 3.822 0 1 JHAF C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95900359 JUGVVXKOEIJUBH-NPVISYSTSA-N 464.562 3.687 0 1 JHAF COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)COc1ccc(Br)cc1 96283143 VROWGQBAYJBQSL-UHFFFAOYSA-N 458.312 3.692 0 1 JHAF Cc1ccc(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 101641434 WGGRQKQCSWWROA-UEQSERJNSA-N 454.014 3.660 0 1 JHAF C[C@H]1CN(C)C(C)(C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(F)cc3F)n[nH]c2C1(C)C 114183630 GYKDIOVGUHITEE-ZDUSSCGKSA-N 460.529 3.525 0 1 JHAF CN1CCN(Cc2ccc([C@H]3Nc4cccc5c(=O)[nH]nc(c45)[C@H]3c3ccccc3)cc2)CC1 118618113 IBTSZGGZYOHTBG-AZGAKELHSA-N 451.574 3.969 0 1 JHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(-c4ccccn4)n3)c2)c2cncnc21 169707650 GNJOILZYILWGLL-UHFFFAOYSA-N 466.505 3.535 0 1 JHAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C6CC6)cn5)n4)cc(Cl)c3[nH]2)CC1 205651111 VWUUYTOEBFGBDP-UHFFFAOYSA-N 476.972 3.941 0 1 JHAF Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 225959441 NBZGAVIGFGPZPW-UHFFFAOYSA-N 468.504 3.956 0 1 JHAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 299886273 WXFSRYPUAWDPHG-SACAOSOOSA-N 478.633 3.960 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cccc(CO)c5)[nH]c4c3)cc2)CC1 586895580 NSHXOIVMFCMAIU-UHFFFAOYSA-N 469.589 3.764 0 1 JHAF COc1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc(Cl)c1OCC(C)C 587046654 ZZCLOYAZWOWXJY-UHFFFAOYSA-N 487.000 3.677 0 1 JHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(Br)c(Br)cc2[nH]1 587227025 HYZWSGDPVTZSCZ-UHFFFAOYSA-N 496.159 3.631 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2c1 587251368 FDVAYIKRPAHEDA-UHFFFAOYSA-N 450.520 3.770 0 1 JHAF COc1cccc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)C3 587404925 TWBUGFHASUKRRV-WDYNHAJCSA-N 483.520 3.919 0 1 JHAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C2=O 587413919 UCGKMTAFUJPPKB-CLJLJLNGSA-N 477.469 3.726 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583100 QEANBCYGLDRQAP-RSLCBRBSSA-N 469.490 3.523 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)N(c3cccc(Cl)c3)N=C2C(=O)O)N1 587700926 NHGHSEHMYWDGGQ-SBKAZYGRSA-N 480.721 3.849 0 1 JHAF Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961749120 LNFREIDFTBFYSD-NDEPHWFRSA-N 495.668 3.764 0 1 JHAF CC(=O)c1ccc2c(c1)[C@@]1(C[C@@H]3NCCc4cccc1c43)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622222 AOEIOTWMCSVZFG-BERHBOFZSA-N 462.546 3.970 0 1 JHAF O=C(Cn1cc([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccccc21)NC1CC1 962647878 YSFYXVFHJBRGOL-VGSWGCGISA-N 473.451 3.507 0 1 JHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1cc(C(=O)O)n(C)c1)N2C(=O)OC(C)(C)C 962716617 ZJSGIPGCRALWJI-NTKDMRAZSA-N 458.486 3.603 0 1 JHAF CC(C)(C)OC(=O)N1CCN(C[C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)CC1 962923041 UBDDVPDKIAFCKA-WNCULLNHSA-N 497.592 3.551 0 1 JHAF C[C@@H](O)c1ncc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)s1 963058796 AFOSAKKCUFXAFY-POUPBAPNSA-N 487.578 3.765 0 1 JHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2cc3cccnc3n2S(=O)(=O)c2ccccc2)N1 963230429 YBEPUNIMZNZVKF-UPVQGACJSA-N 484.537 3.510 0 1 JHAF COc1ccc2c(c1)c(CN1CCCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br 1772600113 LOCMTOJHSFNZMI-UHFFFAOYSA-N 492.439 3.787 0 1 JHAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@H]3CCC[C@H](O)C3)c2n1 1772644208 BXKIPOGUQCAVMR-BQBZGAKWSA-N 454.095 3.523 0 1 JHAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCNC3(CC3)C2)c(-c2cc[nH]n2)c1 1772648120 LDBIPPPQOBSEKL-UHFFFAOYSA-N 474.899 3.834 0 1 JHAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1 1857754590 JRKRQDZUVCEFCE-NRFANRHFSA-N 450.878 3.950 0 1 JHAF CC(C)[C@@]1(O)C[C@@]2(C[C@@H]3[C@@H](C[C@H]4[C@@H]5C(=O)C[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)O2)O[C@]1(C)O 2356726350 YLCFEFNNOREETN-GQDGLIPCSA-N 476.654 3.796 0 1 JHAF CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1CCC1=CCCCC1 61921889 RKLUTHNMXJXNTN-NRFANRHFSA-N 485.650 3.626 0 3 JHAF CC(C)(C)OC(=O)NCc1cc2c(cc1/C=C/S(=O)(=O)NCc1ccc(F)cc1)OCO2 96019094 DAJMESVCNDFMCW-CMDGGOBGSA-N 464.515 3.669 0 3 JHAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758647 XVMMEVSSQZVABH-JOCHJYFZSA-N 469.557 3.784 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763194 HZFNYEYFCZAWJV-UNMCSNQZSA-N 471.598 3.506 0 1 JHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCN1CCCC1=O 4214308 OBQMFJGKEUCRJF-DHIUTWEWSA-N 489.613 3.855 0 1 JHAF 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CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)N4CCCNCC4)C3)co2)cc1 82069457 YGPKERPECXNFQL-JOCHJYFZSA-N 482.625 3.975 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCOc1ccccc1 82197715 FAOVOFBIAGRQAL-RZDYQCGYSA-N 450.579 3.767 0 1 JHAF CC(C)[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206340 IEHABFVYEJBYMJ-QHCPKHFHSA-N 484.556 3.972 0 1 JHAF Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)c(Cl)c1 95554038 URCLPMINPINWRM-JOCHJYFZSA-N 481.811 3.515 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 95689193 LJEPJNUBINCHMU-YYULODDRSA-N 471.573 3.790 0 1 JHAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccncc2)O3)c1 95703676 UYZOQEBTKYOMKM-UNVFRBQDSA-N 490.604 3.504 0 1 JHAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCC1CCCCC1 95887660 SYCYKHHPUCXRJT-GPJHCHHRSA-N 494.032 3.568 0 1 JHAF CC(C)[C@H]1CN(CC[C@@H]2CCCNC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 116184872 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491.636 3.526 0 3 JHAF COC(=O)c1cc(NC(=O)N[C@@H]2CCCCN(Cc3ccc(Cl)cc3)C2=O)cc(C(=O)OC)c1 199717802 FOCUNLPMYZAPRN-HXUWFJFHSA-N 487.940 3.616 0 3 JHAF CNC(=S)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758446 GKGLLAFAVSJETK-NRFANRHFSA-N 453.608 3.768 0 1 JHAF CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 3929315 TZEKAHPPDSJJMA-KRWDZBQOSA-N 452.454 3.928 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2=O)c1 4207764 DWSZNUZOLLBDIG-LADGPHEKSA-N 469.969 3.959 0 1 JHAF COc1ccccc1N1CCN(CCn2c(O)nc3cc(-c4cccc(Cl)c4)[nH]c3c2=O)CC1 13641892 XLQSBZDIAONQNW-UHFFFAOYSA-N 479.968 3.581 0 1 JHAF COC(=O)N1CCC[C@@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 27996585 AABGBLWHWAZOHL-AFMDSPMNSA-N 497.039 3.936 0 1 JHAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCCCC(=O)O)cc1 28369773 IFGOZIQVZFBABB-JOCHJYFZSA-N 480.565 3.544 0 1 JHAF O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)[C@@H]1C=C[C@H]2[C@@H]2C=C[C@H]12 28770551 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JHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(F)c(C(=O)O)cc4[nH]3)cc2)cc1 586944939 SOQRNZMVZZXVSZ-UHFFFAOYSA-N 467.478 3.748 0 1 JHAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)cc1 586947126 UCAFTXLHEBUQCI-UHFFFAOYSA-N 489.557 3.982 0 1 JHAF O=S(=O)(c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1)N1CCOCC1 587081857 WUYCJDMNZSOAEH-UHFFFAOYSA-N 494.964 3.614 0 1 JHAF NC(=O)Nc1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)cc1 587243097 FNAFGQZRQNSVGM-UHFFFAOYSA-N 494.494 3.692 0 1 JHAF C[C@@H]1C[C@H](C(F)(F)C(F)(F)F)n2nc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2N1 587651043 ABWXHTGZJBQUMC-AMIZOPFISA-N 461.778 3.878 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N(c3cccc(Cl)c3)N=C2C(=O)O)N1 587705203 XOEJMXQRHNFIFS-SBKAZYGRSA-N 480.721 3.849 0 1 JHAF COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C[S@@](=O)CC(=O)O 587842974 XELUYEAUONAKOV-LTHORNRQSA-N 484.387 3.728 0 1 JHAF Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccccn4)[nH]3)Cc3c2[nH]c2ccccc32)no1 653746428 RNNAHTOOMXEFIF-RLWLMLJZSA-N 477.532 3.557 0 1 JHAF CN1c2ccccc2[C@@]2(C)CCN(C(=O)Cn3cc[n+](Cc4ccc(Br)cc4)c3)[C@@H]12 653803617 CCXFAWMSUDSBRX-DNQXCXABSA-N 466.403 3.553 0 1 JHAF CCC(CC)O[C@@H]1C=C(C(=O)Nc2ccccc2OC)C[C@H](NC(=O)OC(C)(C)C)[C@H]1NC(C)=O 1772609285 BQJQWDQMMPHJIZ-MDNUFGMLSA-N 489.613 3.936 0 1 JHAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(C(F)(F)F)cc2)C1 1772613810 YGHGOGDFSHWVSN-ZDUSSCGKSA-N 463.460 3.726 0 1 JHAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncnc2)c1 1772635307 FYSJXEIOAHGPJK-AWEZNQCLSA-N 475.883 3.777 0 1 JHAF Cc1cnn(Cc2ccc(Cn3nc(C(=O)N[C@@H]4CCc5c4cc[nH]c5=N)cc3C(F)(F)F)cc2)c1 1857638135 UPTLTLUEWPYSAJ-HXUWFJFHSA-N 495.509 3.728 0 1 JHAF O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc(-c2ccccc2)cc1 2356841824 MIFPFSUVYGTCDA-UARRHKHWSA-N 469.501 3.963 0 1 JHAF CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 763104 KBOQCPFUKYVISV-QFIPXVFZSA-N 483.634 3.776 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1 4056033 ATIWNTJEWHBPJD-IEIRFRATSA-N 455.942 3.568 0 1 JHAF COc1cc(C(=O)Nc2ccc(OCc3cc(=O)n4cccc(C)c4n3)cc2)cc(OC)c1OC 8860192 YNWWUYFHUIEKIC-UHFFFAOYSA-N 475.501 3.860 0 1 JHAF Cc1cc(OCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3 15955801 BMQYKHVXVKUCCQ-HXUWFJFHSA-N 481.570 3.862 0 1 JHAF biogenic Cc1ccc(CCNC(=O)C2(NS(=O)(=O)c3cccc4cccnc34)CCCCC2)cc1 20377549 KMAHHFVYTZIMOH-UHFFFAOYSA-N 451.592 3.883 0 1 JHAF O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 22927851 OMVAUXCXIPKTJF-XMMPIXPASA-N 466.453 3.670 0 1 JHAF COc1cc(Nc2nccc(-c3ccc(N4CCN[C@@H](C(C)C)C4)nc3)n2)cc(OC)c1OC 26993373 CJLJEGRZOFWVRO-HXUWFJFHSA-N 464.570 3.742 0 1 JHAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)F 28756142 DXDPWHUNDIALES-MOPGFXCFSA-N 450.457 3.796 0 1 JHAF Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 38383419 ABLYXLXBJMBVQN-JOCHJYFZSA-N 493.011 3.777 0 1 JHAF Cc1c(C(=O)NCCC2CCN(C3CCN(C)CC3)CC2)n[nH]c1NC(=O)c1ccccc1Cl 40422666 MIUCCHAKGXRSPS-UHFFFAOYSA-N 487.048 3.550 0 1 JHAF Cc1cccc(O)c1NC(=O)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 40505634 WCQSXPDFHGSVIX-UHFFFAOYSA-N 459.955 3.608 0 1 JHAF COc1ccc2c(c1)C[C@@H](c1nc(N(C)CCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2 66099991 MGIFMDYPBYQWCY-LJQANCHMSA-N 458.566 3.745 0 1 JHAF O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1 73240489 YUIHVDXPZJATDG-MHZLTWQESA-N 451.530 3.847 0 1 JHAF CC(C)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCNCC1 82070206 CUQIMOWACPWCBS-MRXNPFEDSA-N 492.420 3.565 0 1 JHAF CN(C)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82081014 ODTWZNZOUBHXIC-IBGZPJMESA-N 457.983 3.909 0 1 JHAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82119738 BYFGAEUTHHRGTH-NRFANRHFSA-N 491.636 3.932 0 1 JHAF CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 82180680 FFRCEIVIHFKBNG-UNMCSNQZSA-N 489.682 3.965 0 1 JHAF 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450.445 3.995 0 1 JHAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)cc1 43527146 FCRIWTNKOFRRKW-UODIDJSMSA-N 497.705 3.639 0 1 JHAF biogenic CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@@H](C)C(F)(F)F)CC2)cc1 53314296 AUOFMPDTQJOGSS-INIZCTEOSA-N 498.523 3.585 0 1 JHAF Cc1cccc(CNC(=O)[C@@H]2C[C@@H](c3nnc(C)o3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1 71332856 HMQOAYVCWIULKT-FGZHOGPDSA-N 486.576 3.967 0 1 JHAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197262 ZYDWRVOMGVSKMQ-GOTSBHOMSA-N 456.583 3.835 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 95690717 FHXMSJACTAYBFY-RLSLOFABSA-N 497.640 3.619 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1ccncc1 95715054 LZXHUUDTJFFTFM-FHAGJXEFSA-N 464.610 3.786 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@H]1CO2 95888781 YGDVNCHYWFBWMO-NWSQWKLXSA-N 465.550 3.691 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H]1CO2 95891695 DKHCSRIUGWHVRO-PFJUQGFLSA-N 493.604 3.929 0 1 JHAF C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95901516 SNGIXDWGPLKZOT-VRTJCWFZSA-N 487.556 3.596 0 1 JHAF CC(=O)Oc1ccc(/C=C/S(=O)(=O)NCc2ccc(C(F)(F)F)cc2)cc1OC(C)=O 96917406 OIMMGQAHAMMDNB-MDZDMXLPSA-N 457.426 3.646 0 1 JHAF CCOC(=O)/C(=C/c1ccc(Cl)cc1)Cn1nnn(-c2ccc(C(F)(F)F)cc2)c1=O 98082541 LHUNHHSOUIZBRS-SDNWHVSQSA-N 452.820 3.748 0 1 JHAF CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2Cl)CC1 100423290 JSDMNVWPECZJKQ-GUJKFWMDSA-N 461.994 3.846 0 1 JHAF O=C1N(c2ccccc2)c2nc(CCN3CCCC3)[nH]c(=O)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103201471 YCYXQTJQEMUPNS-XUZZJYLKSA-N 476.625 3.671 0 1 JHAF Cc1ccc(-n2nc([C@@H]3CCCN(Cc4ncco4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145877095 USFMSACQTNQDMH-LJQANCHMSA-N 482.548 3.843 0 1 JHAF Cc1cnc(Nc2cccc(CO)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693430 MLFOCDNEURAOQI-HSZRJFAPSA-N 457.534 3.788 0 1 JHAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)N3)nn2-c2ccccc2)c1)C(F)(F)F 169707445 FCHRLJLBTYFIRH-KDOFPFPSSA-N 473.455 3.627 0 1 JHAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CCSCC2)o1 205353720 IBEUBSDJSIGMBZ-SFHVURJKSA-N 469.563 3.631 0 1 JHAF CN1CC(n2cnc3ccc(-c4cccc(OC[C@H](O)CN5CCc6ccccc6C5)c4)cc32)C1 218396347 YPTZIDFWKPTLSX-AREMUKBSSA-N 468.601 3.988 0 1 JHAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299880799 MWMQWZXOYURWRF-RMXYQJDTSA-N 473.573 3.573 0 1 JHAF C[C@H]1C[C@@]2(Cc3ccc(NC(=O)C(C)(C)F)cc3[C@@]23NC(=N)N(CC(C)(C)F)C3=O)C[C@@H](C)[C@@H]1O 473198589 QGNLVVVISIGVRU-DYELCPNWSA-N 490.595 3.653 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(CCO)cc3[nH]2)c1 586930998 RKJBYLDWICKJMB-UHFFFAOYSA-N 456.612 3.786 0 1 JHAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)C[C@@H](C)O1 586969808 OHZLISQVIJHUQW-ZIAGYGMSSA-N 476.562 3.743 0 1 JHAF 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BFQHPLBMFCDCDA-MUUNZHRXSA-N 489.572 3.584 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1ccnc(O)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809354 WIVSHQXCSKNMKJ-QHCPKHFHSA-N 457.486 3.643 0 1 JHAF N=c1nc(Nc2ccc(N3CCN([C@@H]4C[C@H]5CC[C@H]4C5)CC3)cc2)[nH]n1-c1ncnc2ccsc12 1772646150 OSKJGTWPQZJJBI-XGHQBKJUSA-N 487.637 3.739 0 1 JHAF Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(F)c3)sc2n1 1857588929 IDAQCJJCLPZLAN-XYPHTWIQSA-N 453.587 3.800 0 1 JHAF O=C(NCc1cccc2ccccc12)c1nn(CCO)c2c1CN(CC1Cc3ccccc3C1)CC2 1857602186 GPLRPXFYSAXNDC-UHFFFAOYSA-N 480.612 3.732 0 1 JHAF O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1 1857638754 JTSYEFFXDXXYAL-UHFFFAOYSA-N 493.826 3.888 0 1 JHAF COC(=O)C1=C[C@@H]2[C@H](C[C@@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@H]2C(C)C 2356735956 VHZOZCRALQEBDG-IIIVLSDUSA-N 496.604 3.737 0 1 JHAF Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c12 8582943 HJEBPRVKGJEECP-YKSBVNFPSA-N 456.550 3.544 0 3 JHAF O=C([C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2cccc(Cl)c2)CC1 9153359 JDEFVPLGJUFSGN-IBGZPJMESA-N 494.043 3.771 0 3 JHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 773183 YVDARUQYIZVSFT-LDLFBNOTSA-N 473.932 3.707 0 1 JHAF CCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140091 HABWMFYFOMLBJD-DOIPELPJSA-N 471.683 3.759 0 1 JHAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 39183277 WBHXRFICUBWLCX-LWWNUPBASA-N 472.622 3.625 0 1 JHAF biogenic,in-vitro FC(F)Oc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 58584073 DTWGUIFZDLYNPR-QHCPKHFHSA-N 468.552 3.972 0 1 JHAF CC[C@H]1CCCCN1c1nc(NCCCN2CCCC2=O)nc(Oc2ccc(OC)cc2)n1 82066764 YAYHIDANHCQTPZ-SFHVURJKSA-N 454.575 3.866 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 82198454 LPRLSCHTWTZLNN-HXUJFSJZSA-N 480.605 3.735 0 1 JHAF O=C(O)c1cccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@@H](c2ccccc2)CN3)c1 82209468 XPRINILIYKKYDY-JOCHJYFZSA-N 474.561 3.916 0 1 JHAF CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1 84713340 KZUSBVZDZBFVPY-UHFFFAOYSA-N 474.613 3.758 0 1 JHAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95668844 OJZQUYYEWYHBHO-HMMZPKDKSA-N 459.590 3.870 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F 95730597 LKWROLXNVKNHNW-MHPIHPPYSA-N 491.563 3.880 0 1 JHAF CCCNC(=O)N1CC2(C1)CN(C(=O)Nc1ccc(F)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95796759 SOSOVIUQWTYAEV-OAQYLSRUSA-N 495.555 3.570 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888087 QDSIQZBQUFCWNR-KIFXHHALSA-N 494.592 3.936 0 1 JHAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO 95907136 UXPANLXRCNMZBB-AQNXPRMDSA-N 484.355 3.983 0 1 JHAF CC1(N)CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)CC1 113086548 IMSZAUYUASXLBS-CQSZACIVSA-N 466.966 3.613 0 1 JHAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC[C@H](CN2CCOCC2)C1 144221452 FTMZTQOKVNBJTI-HXUWFJFHSA-N 497.603 3.948 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)C(C)(C)C 195297466 CVEMNJNQRWLMMR-SANMLTNESA-N 462.622 3.795 0 1 JHAF CCC[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2[nH]c(-c3cccc4[nH]ccc34)nc2n1 207242519 YFTPRZCXALFJJQ-IAGOWNOFSA-N 461.570 3.732 0 1 JHAF N=CN1CCCCN(C(=O)/C=C\c2ccccc2)CCCNC(=O)C[C@@H](c2ccccc2)NCCC1 238737574 NFLWYWGWAOASJD-PZGXSLLSSA-N 489.664 3.849 0 1 JHAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)[C@H]2O 238776986 IRSPSZWPZMPPQM-DGDWKSENSA-N 460.479 3.737 0 1 JHAF O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261164342 RMGLEYGDPBYQMA-PMVMPFDFSA-N 456.627 3.672 0 1 JHAF CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)cn3)CC2)CC1 473101887 LBVDJXAFBKDTID-QAQDUYKDSA-N 454.589 3.591 0 1 JHAF C[C@@](O)(c1ccc(-c2ncc(S(=O)(=O)c3ccc(=N)[nH]c3)s2)c(Cl)c1)C(F)(F)F 473136656 UEFBMKGVQXOXRD-MRXNPFEDSA-N 463.890 3.874 0 1 JHAF CC1=C(c2ccc3nc(C[C@@H]4CC(=O)Oc5cccc(Br)c54)[nH]c3c2)NNC(=O)C1 587004581 XJGJTMIFKOBXAW-CYBMUJFWSA-N 467.323 3.716 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@]4(N)C[C@H]4c4ccccc4F)[nH]c3c2)cc1 587155477 ZIHMKNPAPHLVEH-FDDCHVKYSA-N 452.511 3.853 0 1 JHAF Oc1c(Br)ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587186793 UMMASEUFOQTEDK-UHFFFAOYSA-N 455.053 3.950 0 1 JHAF O=C(O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587333779 LJQROOPESFOTGB-PXDATVDWSA-N 478.407 3.646 0 1 JHAF CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C3=O)C21CC(=O)c2ccc3c(c2O1)CCCC3 587524309 MFPVVSYPKCHQBJ-UHFFFAOYSA-N 480.557 3.771 0 1 JHAF CCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587745182 VRDUPPWPUSZQKU-PCMMCCAGSA-N 455.368 3.720 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 587869895 QRGVYXLATKJVTO-UHFFFAOYSA-N 494.495 3.714 0 1 JHAF COC(=O)c1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962661338 HVOBKGRDICICKQ-CVDCTZTESA-N 469.335 3.972 0 1 JHAF COC(=O)CN1C(C)=C[C@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2cccc(F)c21 962701449 QYRDZHOVJOMYIZ-GCJKJVERSA-N 482.405 3.723 0 1 JHAF COC(=O)C[C@@]1(CC(F)(F)F)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963137365 DRDRJOWDMCXHLD-JOCHJYFZSA-N 466.456 3.695 0 1 JHAF CCS(=O)(=O)c1c(Cl)cccc1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963145230 NKKLSEQOCRKIQR-LSDHHAIUSA-N 486.999 3.926 0 1 JHAF COc1cc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC(=O)Nc1cc(C)on1 963604890 FSJBCGRXPPUCIN-HWRSSNJWSA-N 467.522 3.650 0 1 JHAF O=C1CCC[C@@H]2[C@H]3CC([C@H]4CC[C@H]5CN6C(=O)CCC[C@@H]6[C@H]6CCCN4[C@@H]56)=CN4CCC[C@@H](CN12)[C@@H]34 1857587929 ZIEIQNODFJTDAI-PYXOFCQYSA-N 492.708 3.619 0 1 JHAF CC(=O)[C@H]1CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356515305 JSEOJMNUDFVEQJ-CGHDPHHISA-N 494.628 3.980 0 1 JHAF COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C4[C@](O)(C[C@]12C)[C@@H]1CC(=O)C(C)(C)[C@H](C[C@@H]3O)[C@]41C 2356537154 ZEBQFRRQMRKCDY-OYRUWYCTSA-N 472.622 3.625 0 1 JHAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3)c(C(=O)NCCc3ccccc3)c2)OC1(C)C 15952718 LGTDZTBRAZTSOI-QALYSUAOSA-N 491.584 3.577 0 3 JHAF CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)cc1 61927672 NSPUAARAHNYVCD-DEOSSOPVSA-N 494.560 3.624 0 3 JHAF COc1cccc([C@@H](c2nnnn2C(C)(C)C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC 95570956 ZEGWMYZWRWYZAU-QFIPXVFZSA-N 491.596 3.515 0 3 JHAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1 773113 AZCSQZJFFDHVSN-AZGAKELHSA-N 474.561 3.760 0 1 JHAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 773254 PEJXJYZVYPLHQU-PZJWPPBQSA-N 466.340 3.673 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 791026 KVKHSCMVZCICSY-FOCFJOEMSA-N 477.646 3.645 0 1 JHAF CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccc(Cl)cc2)c1=O 25209689 LKGNYRCONZOVSZ-CVEARBPZSA-N 478.014 3.684 0 1 JHAF biogenic COc1ccc(CCN(C)CCCN2CCCc3cc(OC)c(OC)cc3C2=O)cc1OC 29313415 CPVUTBDTBGTHIP-UHFFFAOYSA-N 456.583 3.674 0 1 JHAF COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)[nH]c3C[C@H]2CN1C(=O)c1ccccc1 33363648 HLUYIOIULRBWNM-ODTCIBSJSA-N 497.595 3.817 0 1 JHAF CCOC(=O)NC1=NC(C)(C)N(OCc2ccc(Cl)c(Cl)c2)C(NC(=O)OCC)=N1 45202819 BBXKQSRBIBAEJT-UHFFFAOYSA-N 460.318 3.681 0 1 JHAF COC(=O)/N=c1/[nH]c2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2[nH]1 71296433 NTFTYPBYAFQAPR-UHFFFAOYSA-N 451.405 3.555 0 1 JHAF CCNc1nc(NCCCNC(=O)c2cc(Cl)ccc2OC)nc2cc(OC)c(OC)cc12 82118649 VVQJCQVBLBIBRJ-UHFFFAOYSA-N 473.961 3.973 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)NCC3CC3)c(-c3ccc(-c4ccccc4)cc3)n2)CC1 82159193 ODJZSXBYKZCOQH-UHFFFAOYSA-N 455.562 3.619 0 1 JHAF CCN(C)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cc(OC)c(OC)c(OC)c1 82216705 GXYJCRSDPAETHH-UHFFFAOYSA-N 480.521 3.602 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)CCC(F)(F)F)c2O[C@@H]1CN(C)CC1CC1 95662759 SVENZHYUGNJYSH-RZQQEMMASA-N 485.547 3.530 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cccc(OC)c1)O2 95700743 KMFVFBOKNSWDNF-FICJCSHWSA-N 482.581 3.507 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccnc1)O2 95725860 OOSJLFQXFIXIOO-UNVFRBQDSA-N 490.604 3.504 0 1 JHAF COc1ccc(NC(=O)N2CCC3(CC2)CN(C(C)=O)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 95865425 AHLQNLBCYGONCP-QHCPKHFHSA-N 492.576 3.646 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1 95891794 RGCSSNSWBKVHHN-ODOSVJCGSA-N 498.555 3.767 0 1 JHAF C/C=C(\C)C(=O)O[C@@H]1[C@]23O[C@@]2(C[C@H]2CC[C@@H](OC(=O)/C=C\SC)[C@@H](C)[C@]12C)OC(=O)[C@@H]3C 100774366 DDMWYCBISCBTIJ-WFZFFAFZSA-N 464.580 3.767 0 1 JHAF endogenous,in-man O=C(O)CCNC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114710457 NKAKLFNGVSJRPK-AERCQKQUSA-N 480.609 3.882 0 1 JHAF CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(C)cc2)c1S(=O)(=O)c1ccccc1 169343562 KISJEJKQXLRPPO-UHFFFAOYSA-N 495.582 3.531 0 1 JHAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)N[C@H](c4ccsc4)C4CC4)cc23)c1 204662294 OBIYUEQIFUKELQ-FQEVSTJZSA-N 452.561 3.820 0 1 JHAF Cc1nc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)ncc1F 225994567 RSOMVWPSWKNUPN-SNVBAGLBSA-N 454.815 3.937 0 1 JHAF CN(c1ccc([N+]#N)cc1)[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 254058048 YWQHZAFCJGFSEL-BZMGOHQNSA-O 459.570 3.946 0 1 JHAF O=S(=O)(NCCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)c1ccc(Cl)nc1 586941742 AYXIQXFILHHUFT-UHFFFAOYSA-N 499.696 3.793 0 1 JHAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(S(N)(=O)=O)ccc5F)[nH]c4c3)o2)cc1 587141818 XJLMQSDQZZMBFG-UHFFFAOYSA-N 465.466 3.742 0 1 JHAF Oc1nc(O)c(I)c(-c2nc3cccc(OCc4ccccc4)c3[nH]2)n1 587182756 RWXZUHXHDYKUFW-UHFFFAOYSA-N 460.231 3.615 0 1 JHAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ncc(Br)cc32)[C@@H]1c1ccc(F)cc1 587325221 XEFVRKYBSFTYBB-DYESRHJHSA-N 455.239 3.895 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355229 CQXASLLVEHFHSL-OZXSUGGESA-N 478.428 3.647 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Br)cc1)([C@@H](C)N1C(=O)CCC1=O)O2 587371176 JDZFIZOLSCJHDP-DMZKTXOQSA-N 457.324 3.738 0 1 JHAF Cc1ccc([C@]2(C[C@H](C(=O)O)n3cncn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587581820 NEASYWFQVJNRLO-SNOBZRMMSA-N 471.469 3.865 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)c(O)c1 587666430 BFHMIRGQZNUMOV-UHFFFAOYSA-N 491.569 3.707 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3CCCS3(=O)=O)cc2)N1 587843286 IDWFEFXZYAYIPM-XCLFUZPHSA-N 453.377 3.926 0 1 JHAF NS(=O)(=O)c1ccc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c(F)c1 963832102 KZKPJYVYZMPERC-HSZRJFAPSA-N 451.523 3.769 0 1 JHAF O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cc(C(=O)c2cn(CCO)c3ccncc23)ccn1 1772614980 KFMMJVIQEMAMDE-UHFFFAOYSA-N 468.435 3.855 0 1 JHAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ccc2ccncc21 1772645279 MQVSIRPHRDLCTN-MRXNPFEDSA-N 457.563 3.773 0 1 JHAF COc1ccc(-n2c(S)nnc2Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc1 1857550166 NVNNLHFSJPRVSK-UHFFFAOYSA-N 468.542 3.899 0 1 JHAF CCc1cc(Cl)c(OC)c(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1 1857574648 NRSBRNRWCATXOT-HXUWFJFHSA-N 485.028 3.695 0 1 JHAF CCCCN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]2[C@H](N2CCCC2)C1 1857644679 DPWVWCNYLHIEJF-FUPPJEDESA-N 454.442 3.712 0 1 JHAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3c(O[C@@H](C)C(F)(F)F)cccn3[nH]2)sn1 1911573676 CQKFAVNVIQGNST-ZJOBFFGXSA-N 452.506 3.573 0 1 JHAF C[C@@]1(CO)[C@H]2Cc3sc(=Nc4cccnc4)[nH]c3[C@H](CC(=O)NC3CCCCC3)[C@@]2(C)CC[C@H]1O 2356318472 SDYDZXLZAPJOFA-XSZVYHFMSA-N 498.693 3.958 0 1 JHAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356320971 DBEPUZKHXRNJNM-OYFUMBDNSA-N 468.623 3.758 0 1 JHAF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=C(C[C@@H]3O)[C@](C)(CO)[C@H](O)CC1 2356395272 NOVAZXBJXPYDOZ-OKFPZJSLSA-N 474.682 3.585 0 1 JHAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@H]2[C@@H]1O 2356457838 AJROBJGQQXJCKI-QEPGKZEGSA-N 470.639 3.702 0 1 JHAF O=C(N[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@@H]12)c1cccs1 2356826837 HKRZWGNQMUKMJO-RBBKRZOGSA-N 459.527 3.589 0 1 JHAF CCCC(=O)O[C@@H]1CC[C@@]2(C)C=CC([C@@H](C)C(=O)OC)=C(O2)[C@H]2[C@H](C)[C@H](O)C[C@H](OC(C)=O)[C@@]21C 72136697 IQYUBMKZHJERGR-DABAVWOPSA-N 492.609 3.855 0 3 JHAF COc1ccc(NC(=O)C2=CC3=N[C@H](c4ccc5c(c4)OCO5)C[C@@H](C(F)(F)F)N3N2)cc1OC 104007560 FVKZIVYSDIJSNN-XOBRGWDASA-N 490.438 3.550 0 3 JHAF COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCCCC1 203466429 WIGXFGJOFDVGEQ-LVXARBLLSA-N 454.567 3.674 0 3 JHAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccccc3F)N(C(=O)c3ccco3)C2)c1 785589 RZEOYWFAMKDMHV-JTHBVZDNSA-N 466.509 3.586 0 1 JHAF CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccs4)CC3)c(F)c2)C(=O)O1 3818208 WZWCIRRVQPGUPE-FZMUQLTDSA-N 488.610 3.511 0 1 JHAF CC(C)CC(=O)O[C@H](c1ccc2c(c1)OCO2)[C@@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2 14637225 UASRWCGDGKVOMI-QZTZHPFYSA-N 454.475 3.806 0 1 JHAF biogenic Cc1nc2cc(-c3c[nH]c(=O)c(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)c3)ccc2s1 22935287 BWPDVSFMPUAKCS-UHFFFAOYSA-N 473.602 3.960 0 1 JHAF CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCc1cccc(CC2CCCCC2)c1 26397135 JDPNDWJFSSIKLB-DEOSSOPVSA-N 488.521 3.645 0 1 JHAF CCO/C(O)=C1\C(COCc2nnn[nH]2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 26467908 GRXBARICDYAKCL-HNOLQLOCSA-N 482.324 3.515 0 1 JHAF CCC(=O)N(c1ccccc1)C1(COC)CCN(CCSc2nnc(C(F)(F)F)n2C)CC1 27986781 ITRIISXCJKRREA-UHFFFAOYSA-N 485.576 3.850 0 1 JHAF CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(Cl)cc4)cc3)C2)C1 28460360 JKXQDEDKAMWMTC-PKTZIBPZSA-N 455.002 3.909 0 1 JHAF CCN1C(=O)c2nc(Br)n(Cc3ccc(O)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12 28524595 YQLFZSHYGLGIRJ-QGZVFWFLSA-N 480.366 3.663 0 1 JHAF CC(C)(C)NC(=O)NC1CCN(CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)CC1 29394981 OVNWFFMUVPDNBX-LOSJGSFVSA-N 495.643 3.540 0 1 JHAF COc1ccc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc1F 40423410 YUVFMUVOVKMQQV-UHFFFAOYSA-N 465.554 3.868 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 82208730 IXDNOOAQTNZGRC-JRFVFWCSSA-N 497.661 3.833 0 1 JHAF C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1 95605162 SNGIXDWGPLKZOT-KCFOJUKOSA-N 487.556 3.596 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688520 KOWUZEVVBMMFIA-XFAGBWLFSA-N 499.583 3.821 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95734394 BUQVOPHSTBMFAQ-JXQFQVJHSA-N 489.576 3.528 0 1 JHAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)NCc1ccccc1Cl 95884933 GUVHMJZWWKGHIT-KOVSNXQUSA-N 493.431 3.809 0 1 JHAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 95887996 SQXWLPKWIVAZPO-ODGPQVTHSA-N 483.609 3.502 0 1 JHAF CS(=O)(=O)c1ccc(Nc2ncnc3c2cnn3C2CCN(Cc3ccccc3)CC2)cc1 103259048 IUWIIMQCTHHCCA-UHFFFAOYSA-N 462.579 3.811 0 1 JHAF Cc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1S(=O)(=O)Nc1ccccc1S(N)(=O)=O 147065819 QSCZKUJMKKBSPL-UHFFFAOYSA-N 494.982 3.741 0 1 JHAF O=C1[C@H]2[C@H]3CCC[C@@H](CC3)[C@@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1 169364872 JXPYAVLUQLNPBY-GPHNJDIKSA-N 478.559 3.814 0 1 JHAF COc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1OC[C@H]1CC1(F)F 169709942 LMVOCVVLDAEMBQ-QKYXUNIQSA-N 461.509 3.979 0 1 JHAF CC(C)c1noc(N2CCC([C@H](C)Oc3cnc(-c4ccc(S(C)(=O)=O)c(F)c4)cn3)CC2)n1 473152108 DWNSETYANILQHK-HNNXBMFYSA-N 489.573 3.877 0 1 JHAF CCS(=O)(=O)NCCCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 586942892 SJSUGDAAWGPYNY-UHFFFAOYSA-N 454.474 3.706 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(Cl)ncnc2[nH]1 587788236 SCMJKPTUQRVAEJ-UHFFFAOYSA-N 456.842 3.980 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](c2nc3ccccc3[nH]2)S(C)(=O)=O)N1 587851073 UYNKIVMSRHEQSM-APEXYLGGSA-N 452.349 3.826 0 1 JHAF COc1cc2c(cc1OC)[C@](CSC1=NNC3=NCCCN31)(c1cccs1)N(C)[C@@H](C)C2 962623451 KIKSLRBOIUESMC-NPMXOYFQSA-N 471.652 3.554 0 1 JHAF COC(=O)[C@H](C)Oc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963171300 BUTJKRPGNPCHOH-RNCGHPTOSA-N 457.832 3.987 0 1 JHAF CC[C@@]1(CC[C@H](CO)NC(=O)OCc2ccccc2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963641526 XKORASOWSUAYGS-UDJSKEQPSA-N 456.583 3.911 0 1 JHAF Cc1nc2c(NCc3ccccn3)cc(Cl)nn2c1-c1cccc(S(=O)(=O)N(C)C)c1 1772580813 ICVAJKLVLRZMFI-UHFFFAOYSA-N 456.959 3.616 0 1 JHAF CN(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2cccnc2)n1 1857579713 BCOZUBRVOSUASP-UHFFFAOYSA-N 482.606 3.686 0 1 JHAF O=C(c1c2c(nn1-c1ccccc1)CC[C@H](NCCc1ccc3c(c1)OCO3)C2)N1CCCCC1 1857609111 KRUXANLFCJDAMX-NRFANRHFSA-N 472.589 3.917 0 1 JHAF O=C(O)COc1ccc2c(c1)c(C(=O)c1cccc3ccccc13)cn2CCN1CCOCC1 1857655107 ZJKXVAVMNZYDNM-UHFFFAOYSA-N 458.514 3.821 0 1 JHAF CC(=O)OCC(=CC=C[C@](C)(O)COC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]12 2356669221 RJFKRXIQRLMSMW-DEYRHQNISA-N 462.583 3.596 0 1 JHAF CC1=C[C@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356862713 NPYJJUDRWDVSPV-CYXNTTPDSA-N 475.657 3.968 0 1 JHAF COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(F)c4)C(=O)N23)cc1 15935778 BUGBZQXPDCGXCA-QIRMHMFVSA-N 479.508 3.516 0 3 JHAF COc1ccc(CNC(=O)c2cnc(N3CCN(Cc4ccccc4)C3=O)s2)cc1OC 205219110 OJENDGYRIIGUHL-UHFFFAOYSA-N 452.536 3.533 0 3 JHAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F 768306 XUARWMCWCPKFKT-ILBGXUMGSA-N 476.548 3.880 0 1 JHAF COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 2489302 VHCVZQBRPAHTQD-AUSIDOKSSA-N 459.631 3.778 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)N1CCOCC1 4153767 KIFFENNCZPRCGV-FPOVZHCZSA-N 477.330 3.938 0 1 JHAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C 4393139 HMXUWQWZWZLSAO-KAMZKSLDSA-N 480.690 3.946 0 1 JHAF in-vitro C[C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@H](CO)c1ccc(F)c(F)c1 13520496 KPYOICRZEUJJMS-RGIAPHJHSA-N 477.511 3.633 0 1 JHAF CCc1ccc(NS(=O)(=O)c2ccccc2NCC[C@@H]2CCCN2C)c(C(=O)O)c1OC 14965127 HWYFGXPGWZCSJI-KRWDZBQOSA-N 461.584 3.653 0 1 JHAF O=C(CNC1CCCC1)Nc1nc2cc3nc(NC(=O)CNC4CCCC4)sc3cc2s1 27191578 HYRPCWMYWZNTSC-UHFFFAOYSA-N 472.640 3.847 0 1 JHAF CCCC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)nc(CCC)c2C(=O)OCC)C[C@@H]1C 35176163 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452.507 3.578 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95687432 JHGNJNSIMGGNPB-KHCICDEESA-N 487.641 3.948 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)Cc1ccc(F)cc1 95716039 GJNWUWIOUKRSKD-XHNVNVPESA-N 478.568 3.635 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O 95716652 AKQMXNIKXXYMCG-CPMMCEFRSA-N 484.662 3.967 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(C(=O)Nc2ccc(F)cc2)CC1 95864587 MNTNDSSOSNRAHQ-JOCHJYFZSA-N 480.540 3.777 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2 95892510 CAMBMBZUGZLTFF-VTZPFEBOSA-N 493.604 3.555 0 1 JHAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO 95907718 NZLQXMVOBBVVSF-FBILRYNDSA-N 495.620 3.597 0 1 JHAF O=C(c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c1)N1CCN(c2ccccc2Cl)CC1 103225556 HFXFCLGWMZUGLL-UOGRCSNTSA-N 461.949 3.614 0 1 JHAF 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3.880 0 1 JHAF 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 2356313968 RDBVGLHGYXTTIF-MSGACFILSA-N 465.585 3.728 0 1 JHAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 2356431639 YBTQYKAFFKFNGS-QFBILLFUSA-N 471.476 3.724 0 1 JHAF O=C(NCc1ccccc1)c1ccc2c(O)nc3c(C(=O)NC[C@@H]4CCCO4)sc(=S)n3c2c1 2956594 DGZDTFRKSDVUIZ-INIZCTEOSA-N 494.598 3.823 0 3 JHAF Cc1cccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12 13454730 LRBIOTSODMGLHL-URXFXBBRSA-N 476.581 3.843 0 3 JHAF CC1(C)C[C@H](N(CCCN2CCCC2=O)C(=O)NCc2ccccc2)c2cc(C(N)=O)ccc2O1 758578 ZSLADFWAZPHGJT-QFIPXVFZSA-N 478.593 3.612 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC 768856 JIJCPPXSFVOHFR-QUCCMNQESA-N 476.957 3.592 0 1 JHAF Nc1nc(NC[C@H]2CCCN2Cc2ccc(Cl)cc2Cl)nc2nc(-c3ccco3)nn12 13612456 GJNZICWUBGSRDC-CQSZACIVSA-N 459.341 3.745 0 1 JHAF COc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CCC(=O)O)C2=O)c1 13732634 GWCNKUPWOROOTO-XMMPIXPASA-N 472.501 3.502 0 1 JHAF COc1cc2c(cc1OC)CN(C(=O)CCCN1CCC[C@H](COc3ccc4c(c3)OCO4)C1)CC2 26832634 BUQBKNJDQDVQKU-FQEVSTJZSA-N 496.604 3.888 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CCCN2C(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)CC1 36248210 ZMBGSOLROXLEAB-CONSUNNSSA-N 496.696 3.531 0 1 JHAF c1ccc(-c2ccc(-c3ccnc(N[C@@H]4CO[C@@H]5[C@@H](NCc6ccccn6)CO[C@H]45)n3)cc2)cc1 36369346 UGYNRVBPVZOBAS-FICKONGGSA-N 465.557 3.942 0 1 JHAF biogenic CCn1ncc2c(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(NC)nc4)cc3)nc21 45257011 ARKRGLDVMPXTLI-BGYRXZFFSA-N 499.579 3.962 0 1 JHAF C[C@@H]1NCCn2cc(-c3nc4c(cc3F)C(=O)[C@@H](C(=O)O)CN4c3ccc(F)cc3F)cc21 45288907 HMVSWAMXNUMRIZ-NHYWBVRUSA-N 456.424 3.667 0 1 JHAF COC(=O)C1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 84586994 HRCNMOLPDBROLW-UHFFFAOYSA-N 497.947 3.863 0 1 JHAF COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccccc4)C3)n2)cc(OC)c1OC 84596418 GZASFQJHPYLYRJ-IBGZPJMESA-N 477.565 3.779 0 1 JHAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@H](N1CCC1)CC2 88260782 CCAVNVYPXNXAMY-CLJLJLNGSA-N 472.626 3.881 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(CCNc2nccc(-c3cnc4ncccn34)n2)cc1 95597934 VSRZHFWTNNMUGO-UHFFFAOYSA-N 450.506 3.675 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)Nc2ccccc2)C1 95666077 MLHHFKCNFPTCBQ-QHCPKHFHSA-N 460.578 3.731 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccncc1)CC31CCN(CC2CCOCC2)CC1 95867723 XJDQGQDSIVACGX-SANMLTNESA-N 490.648 3.881 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2 95892506 CAMBMBZUGZLTFF-PFATUAPWSA-N 493.604 3.555 0 1 JHAF COC(=O)c1cccc(NC(=O)COc2ccc(C34C[C@H]5C[C@@H](CC(C(N)=O)(C5)C3)C4)cc2)c1 101840126 BBCKAGNIWHVEIZ-HVRNZWLGSA-N 462.546 3.814 0 1 JHAF CCOc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCOCC5)cc4c23)c1 103297562 PKGIIXGGPMSMFX-UHFFFAOYSA-N 452.536 3.879 0 1 JHAF CNC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2c(F)cccc2F)c1 114349496 JKUFJTIKVQADGJ-FQEVSTJZSA-N 476.487 3.632 0 1 JHAF COc1cc(OC)cc(N(C[C@@H](O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 139690352 QECODAPTOHJSRN-NRFANRHFSA-N 476.581 3.545 0 1 JHAF CCO[C@H](C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)c1ccccc1 166437512 PFTCMOKYWFJFQE-QFIPXVFZSA-N 450.520 3.594 0 1 JHAF OC[C@@]1(CCc2ccccc2)C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@@H](O5)[C@@H]1O 169289904 HPOFBTJVKIPQOL-NWEFBHQLSA-N 475.629 3.814 0 1 JHAF CN1C(=O)N(CCCCCN2CCN(c3ccccc3F)CC2)[C@@](C)(c2ccccc2)C1=O 169311165 WYDWWGYMWKKUBI-SANMLTNESA-N 452.574 3.927 0 1 JHAF CCc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 169703558 UPZRXQHWQRDZHK-UHFFFAOYSA-N 480.454 3.687 0 1 JHAF CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN)C1=O)C1CC1 206881586 HTBBNBWHLJVPTJ-UOKFIYJESA-N 471.045 3.567 0 1 JHAF C/C=C(/C)C(=O)OC[C@](O)(COC(=O)[C@H](C)CC)c1ccc(COC(=O)[C@H](C)CC)cc1O 238764998 DJSPEHXVLALPGQ-RKLHYQKHSA-N 464.555 3.768 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C 255224065 KTUQOEPNJJMHIM-QLGCSUTDSA-N 490.637 3.740 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C 299877158 GUKLIVPIDQUPNF-CQOQZXRMSA-N 499.677 3.559 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299883829 SBJKFSXIMMAUGV-WNOPAQSVSA-N 450.560 3.958 0 1 JHAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)c1 586935173 FWDRVTOKGBYMFX-UHFFFAOYSA-N 493.998 3.699 0 1 JHAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(S(=O)(=O)N(C)C)cc3[nH]1)N2 587032471 TXCJNFRABZBQPT-PFSWGADMSA-N 477.637 3.940 0 1 JHAF O=C1c2ccc(O)cc2O[C@@](c2ccc(Br)cc2)(C(O)O)[C@H]1c1ccc(F)cc1 587322566 HPGLFFOUXDGYTA-SIKLNZKXSA-N 459.267 3.859 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587349158 YAWRUBISWMVNDO-RQBNJVACSA-N 471.481 3.971 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413731 PMUBXHAIWBLWPW-IVZQSRNASA-N 459.292 3.623 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(c1ncc(Br)cn1)CC2 587539863 GDNRONVOXXBPGZ-GOSISDBHSA-N 468.307 3.946 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(I)ncn2C)N1 587732772 MQTNNKOURZSAJU-KRTXAFLBSA-N 450.093 3.550 0 1 JHAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(N)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587760332 XTAIOSXTDLZFCN-IPQOISQHSA-N 457.347 3.654 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 587868761 RTNWUZPYEPZFSL-UHFFFAOYSA-N 497.359 3.985 0 1 JHAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)N[C@H]1CC[C@H](CO)CC1)C21CC1 653676855 LOMUBZUTIQZRBB-ATZWAVOESA-N 482.444 3.564 0 1 JHAF COc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC 653716265 JEDZGAZTQIZEIH-VWNXMTODSA-N 483.542 3.651 0 1 JHAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(C[C@H]4CCCO4)CC3)nc21 653849290 MASMFGDKQJIUML-MRXNPFEDSA-N 474.392 3.603 0 1 JHAF COc1cc2c(cc1OC)[C@]1(CCN3CCC[C@H]31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773468 DHRVTUWNZYSZMK-IGKIAQTJSA-N 459.546 3.516 0 1 JHAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC4(CC3)CNC(=O)O4)cc2)[C@@H](N(C)C)C1 1772655280 QWNVXJNNZSGENC-NOZRDPDXSA-N 466.601 3.743 0 1 JHAF C=CC(=O)N(c1ccc(OC)cc1F)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12 1857616822 QKXOZYCFGCBOHL-UHFFFAOYSA-N 496.539 3.738 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(CC2=CC(C)(C)Oc4ccc(Cl)cc42)C3=O)cn1 1857653755 GZTWUFUPZYFPHL-UHFFFAOYSA-N 450.926 3.706 0 1 JHAF O=C(N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1)c1ccnc2cccnc12 1911583806 ARDLHSGXMZNXNJ-WKILWMFISA-N 482.935 3.997 0 1 JHAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(Cc2ccc(S(C)(=O)=O)cc2)CC[C@]1(C)O 2356289369 UVGZDLHJMPYLFQ-AKFKNWHVSA-N 478.680 3.771 0 1 JHAF COC(=O)[C@H](Cc1ccccc1)NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 2356509135 DKDGWAKCXBFTMM-NRFANRHFSA-N 469.493 3.824 0 1 JHAF CCO[C@@H]1OC[C@@H]2[C@@H](c3ccc(OC(C)=O)c(OC)c3)c3cc(OC(C)=O)c(OC)cc3C[C@H]12 2356544654 XOVVANRAARCFBI-WJQBNGMASA-N 470.518 3.868 0 1 JHAF Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 4001710 QLPNSMOQPWPYDV-UHFFFAOYSA-N 474.970 3.708 0 3 JHAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)C(=O)OCc1ccccc1 13657066 KBERIYGEKPLRHZ-NQIIRXRSSA-N 462.550 3.789 0 3 JHAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 61927846 LOGSQHVCLDFIPY-RUZDIDTESA-N 456.608 3.640 0 3 JHAF COc1ccc(-c2noc(-c3ccccc3)c2C(=O)NC[C@@H](O)CO)cc1OCc1ccccc1 776468 ITFGIFODTHWLPW-OAQYLSRUSA-N 474.513 3.679 0 1 JHAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC 4207148 FHSAMTLIGWVLRK-YSNWRPKNSA-N 488.968 3.877 0 1 JHAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCOCCO 4212693 NPMXTJNBUXYMKP-OALUTQOASA-N 459.356 3.727 0 1 JHAF O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)NC1CCCCC1 12482914 UKUSBETZJOMFAO-GOTSBHOMSA-N 479.669 3.604 0 1 JHAF biogenic CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1)c1c(O)c2c(oc1=O)CCCC2 13759638 SEVMPYOOGNYJBJ-GOSISDBHSA-N 465.531 3.834 0 1 JHAF CC1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)[C@H](C)CNC5=O)n2)CC1 29127919 NLDBMECQYGNKCF-XOYHFGRZSA-N 465.579 3.963 0 1 JHAF CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1 34803967 PQVCEZVKPWHTFF-QFIPXVFZSA-N 480.565 3.708 0 1 JHAF COc1cc(/C=C/C(=O)NCc2cccc(CNC(=O)/C=C/c3ccc(O)c(OC)c3)c2)ccc1O 49111554 UTCLKEJMPWYLDM-QHKWOANTSA-N 488.540 3.774 0 1 JHAF CC(=O)NCC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1 58534804 CRQBPOBTROOFCT-UHFFFAOYSA-N 462.554 3.566 0 1 JHAF COC(=O)C[C@@H]1c2ccccc2C2=C(C[C@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)N1C(=O)OC 66138998 GKDCPXQLSLEVQI-MQBYELKHSA-N 474.513 3.930 0 1 JHAF COc1cccc(CNc2nc(NCCCN3CCCC3=O)c3cc(OC)c(OC)cc3n2)c1 82131515 WBVVHEMHCCQRLN-UHFFFAOYSA-N 465.554 3.692 0 1 JHAF COCCNC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cc(OC)c(OC)c(OC)c1 82144665 NNLDBGQTTVSDGM-UHFFFAOYSA-N 486.956 3.811 0 1 JHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)COc1ccccc1)CC(C)(C)O2 82172210 AKRJHMLXJQLSPA-ZJSXRUAMSA-N 498.620 3.734 0 1 JHAF CCOc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2C2CCCC2)cc1 82191326 RWNWHRIZGXNESN-FQEVSTJZSA-N 493.564 3.742 0 1 JHAF C[C@H](CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1)c1ccccc1 95594914 DLJYKABYNDXZOI-LJQANCHMSA-N 464.614 3.789 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)CC1CCOCC1 95699968 VYBITBKILPHWNK-WZOHSFFVSA-N 471.642 3.618 0 1 JHAF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95729153 DSEZBODCDYBDES-NTTWMNJNSA-N 480.609 3.524 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5cccnc5)cc4)[C@H]3C2)c1 95873771 GPZRUKFNYIBIIW-ZONZVBGPSA-N 477.630 3.670 0 1 JHAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95873838 SIYYEWYFNKARIB-DGWZTRNLSA-N 481.593 3.501 0 1 JHAF O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccccc1F 95879154 ASHAGVVTYFAUMP-IDJLGEMNSA-N 491.607 3.635 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95888769 OPCFEBKPVRKUOI-QRFRQXIXSA-N 473.913 3.839 0 1 JHAF CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@](C)(O)CC3)n2)CC1 100628587 GZFOTMBQLVXWAV-HMRCJKRNSA-N 483.638 3.539 0 1 JHAF COc1ccc(C)cc1-n1cc(CN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)nn1 103279622 SORQGFFORFLRLZ-UKWGHVSLSA-N 450.476 3.550 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3C[C@H]4C[C@H]([C@H]3C)C4(C)C)c(-c3ccccc3F)n2)CC1 105177870 KEJHSCWVKYROOQ-LBJGLMTLSA-N 479.600 3.752 0 1 JHAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)o1 108463498 SFPFNCWGYVWGFU-MOPGFXCFSA-N 453.292 3.897 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C2)cc1 146876866 HPUIZFVVRCFVIB-MSOLQXFVSA-N 496.460 3.749 0 1 JHAF NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148309596 GKXJIDKKPDKUMS-IBGZPJMESA-N 475.933 3.584 0 1 JHAF O[C@@H]1CCCN(c2nc(-c3n[nH]c4cnc(-c5cccnc5)cc34)ccc2Br)C1 205264062 XRSAFTMMIVQIDX-CQSZACIVSA-N 451.328 3.806 0 1 JHAF Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CC[C@@H](N)[C@H](F)CC1 209925135 DWFYJMOZOIHKDS-IUODEOHRSA-N 491.543 3.720 0 1 JHAF CN1CCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5ccc6nn[nH]c6c5)ccnc4c3)cc2)CC1 473170876 SHFMWGHKYPJCMB-UHFFFAOYSA-N 499.600 3.853 0 1 JHAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586948153 DHJYZVWIPOBJEU-UHFFFAOYSA-N 490.994 3.979 0 1 JHAF O=C(Nc1nc(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cs1)c1cccs1 587019259 IXYLXGARVPZJHF-UHFFFAOYSA-N 463.548 3.983 0 1 JHAF O=S(=O)(c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1)C(F)(F)F 587112150 JEXMJCQFHFISBR-UHFFFAOYSA-N 476.362 3.577 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnc(Cl)[nH]c-4n2)cn3C2CC2)CC1 587173639 ZECNGRUZRFLFST-UHFFFAOYSA-N 467.936 3.556 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2nc(Cl)c[nH]c-2n1 587786221 FGWSPYUOQJXTHQ-UHFFFAOYSA-N 456.842 3.932 0 1 JHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 587873340 XKOVENNQAHBWIG-UHFFFAOYSA-N 487.553 3.838 0 1 JHAF COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(OC(F)(F)F)cc1 1772573688 FZUXYTUGTOXPCU-UHFFFAOYSA-N 483.512 3.533 0 1 JHAF O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(N3CCCC3)cc2)CC1 1857559264 OLHWJJLEETZZDS-UHFFFAOYSA-N 483.634 3.900 0 1 JHAF C[C@H]1C(=O)N(c2cccc(Cc3nnc(O)c4ccccc34)c2)C(=O)N1CCN1CCCCC1 1857597252 ZWIJIYBVDHELPS-SFHVURJKSA-N 459.550 3.569 0 1 JHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4c[nH]nc4C)ccc3s1)CCNC2 1857609546 IWCGZTZMXQGGLY-UHFFFAOYSA-N 496.662 3.934 0 1 JHAF N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C2CCCCC2)cc1 1857751278 JUMAIQZRLXYAQF-LJQANCHMSA-N 482.528 3.855 0 1 JHAF CC(=CCCC(C)=CCO[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O)CCC=C(C)CC[C@@H](O)C(C)(C)O 2356334336 DPCUSWYDKNTEFG-XPNTWCBSSA-N 498.613 3.943 0 1 JHAF CCCC(=O)O[C@]1(C)CCC(=O)[C@H](C)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)[C@H](O)C[C@@](C)(OC(C)=O)[C@@H]21 2356463981 UAWCHAMWSBSOGM-XEOYXLGISA-N 466.615 3.836 0 1 JHAF NC[C@H](O)c1ccc(O)c2c1OCC(Oc1cccc(O)c1)=C2c1ccc(O)c(Br)c1 2356688481 BGHUTHSYQCTHLF-IBGZPJMESA-N 486.318 3.789 0 1 JHAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)c4c(c3C)O[C@H](C)C4(C)C)[C@H](O)[C@]2(C)[C@]1(C)O 2356717785 XEVKZSAFNVBSSK-ZNQUAMHYSA-N 472.578 3.784 0 1 JHAF CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](C3)[C@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]1O 2356720300 WBVYOHUPTWNRJD-HVQMPEMLSA-N 486.561 3.641 0 1 JHAF C[C@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(=O)O 2356864068 UUMHESNLNMWIQK-BGZQYXMFSA-N 463.659 3.983 0 1 JHAF Cc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)cc1 61908632 IZCOXRIRVJFCQN-HHHXNRCGSA-N 476.598 3.890 0 3 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F 61922796 JNBFYQYHHCPVEU-QDTKGZOSSA-N 497.445 3.533 0 3 JHAF CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](Oc2ccccc2)[C@@H]1c1ccccc1 1660580 FKCLBTSAUSGPMX-ZEQRLZLVSA-N 459.502 3.720 0 1 JHAF COc1ccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 2003430 WHYMKNOBMLCARB-FQEVSTJZSA-N 454.567 3.644 0 1 JHAF COc1cc2nc3c(c(N)c2cc1OC)CC[C@H](CNCCOc1c(OC)cccc1OC)C3 13528649 VVVAWPJJUKGKGT-INIZCTEOSA-N 467.566 3.625 0 1 JHAF COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(O)c1 15266101 HOBYJDBWEPWNOO-UHFFFAOYSA-N 482.441 3.874 0 1 JHAF biogenic CC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(CCC/C=C/c3ccccc3)CC2)c2ccccc21 28116712 SNBRKKJCZXXNNL-MRGGPSPGSA-N 458.606 3.883 0 1 JHAF CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]3[C@H](C)[C@H](O)O[C@]3(O)C=C12 40449339 VUBFFVCJUJKTKT-SIQRZIHOSA-N 450.572 3.791 0 1 JHAF C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1 43060091 IVPNFBSJVQIJTD-MRXNPFEDSA-N 487.519 3.581 0 1 JHAF O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)C[C@H](c2cccc(F)c2)CC1 49035956 ZODXLROJVMPXGA-CQSZACIVSA-N 454.433 3.765 0 1 JHAF CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21 49087795 WGUCCSGXIHCOJQ-UHFFFAOYSA-N 486.580 3.536 0 1 JHAF C[C@@H](NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)[C@H](c1ccccc1Cl)N1CCOCC1 66262734 VPBZONWSTONHKV-BFUOFWGJSA-N 454.329 3.649 0 1 JHAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2nc3cc(Cl)ccn3c2s1)C(=O)O 71330287 KFOJCCXBEQXGOL-JSZUHDFRSA-N 461.952 3.738 0 1 JHAF COc1cccc(CCNc2nc(N3CCC(CCO)CC3)nc3cc(OC)c(OC)cc23)c1 82128759 ZQAMMOANBAOHDJ-UHFFFAOYSA-N 466.582 3.909 0 1 JHAF NCCCNCCCCNCCCN1C(=O)c2cccc3c(-c4ccccc4)ccc(c23)C1=O 84703853 FKMFKCYIZUSRDM-UHFFFAOYSA-N 458.606 3.801 0 1 JHAF O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NC1(c2ccccn2)CC1 95553657 QQQMLGGCBKAPKW-QHCPKHFHSA-N 451.530 3.661 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@H](CCNC(=O)c2ccc(F)cc2)O[C@H]1CO 95677433 ONEMPWMAPHHZJV-AHRSYUTCSA-N 484.355 3.983 0 1 JHAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95679761 SNFNJZCGXQPRKL-RNHFSVANSA-N 489.657 3.658 0 1 JHAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]1C 95679805 WXKSNCNXBHOXJK-AXHZCLLHSA-N 487.641 3.948 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1nccs1)C[C@H](C)[C@H](OC)CN(C)C2=O 95680988 YMXFMJSKABUNPZ-NJNPRVFISA-N 488.654 3.888 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC(F)(F)F)[C@H](C)CO2 95687354 VMAZOCGVITXYGE-RZQQEMMASA-N 473.536 3.794 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O 95708810 CYSFTOBSFRBPOO-ONKXDHSQSA-N 486.616 3.999 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)CC1CC1 95727787 NXVHKURFMFTURR-GLDPYIMESA-N 490.666 3.671 0 1 JHAF COc1ccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C5=CCCC5)cc4)[C@@H]3C2)cc1 95874812 DELNGUYUBPNGNY-GMQQYTKMSA-N 482.646 3.876 0 1 JHAF COC(=O)c1ccccc1OCc1cn(-c2cc(=O)oc3ccc(Br)cc23)nn1 103271614 UFMKJQSPTDQHOX-UHFFFAOYSA-N 456.252 3.502 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(CC(=O)OC)cc2)n2c1COCC2)c1ccccc1 143664216 VRLADZZCLMUROT-HSZRJFAPSA-N 489.572 3.545 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc21 143937807 WPZMJRNXGPERPQ-ZNOIYHFQSA-N 469.904 3.672 0 1 JHAF CC(C)(C)[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149142779 VWAUFSHQYYNNEY-FXCLAUTBSA-N 493.574 3.827 0 1 JHAF Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1-c1ccnc(N2CCOCC2)c1 220623332 OYRCPJFWDDYQRG-UHFFFAOYSA-N 451.548 3.549 0 1 JHAF CC1=C(C(N)=O)[C@@H](c2ccc(OC(F)(F)F)cc2)N2NC(SCc3ccccc3)=NC2=N1 473135829 LMBLCFHSOBGPPW-QGZVFWFLSA-N 461.469 3.865 0 1 JHAF COC(=O)c1ccc2nc(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2n1 586915836 RWUWFAHGQYGAEX-XGICHPGQSA-N 451.479 3.559 0 1 JHAF O=C(c1ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587196391 RWHCHRIMWFMBQO-UHFFFAOYSA-N 469.589 3.520 0 1 JHAF CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1N1CCCCC1)CC2=O 587493030 PTTTWFAVNNYEAQ-VGOFRKELSA-N 487.622 3.906 0 1 JHAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587765142 BNPTUFHFCBGUAH-LJOBPSPCSA-N 455.368 3.830 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@@]23CCNC3)N1 587776655 XRNNXBCQDYOAJP-YKAGIRRDSA-N 468.411 3.938 0 1 JHAF COc1cccc(/C=C/c2nc3c(N4CCOCC4)ccnn3c2-c2ccc(C(=O)O)cc2)n1 1772638114 UCEJHLLXWKZKCX-MDZDMXLPSA-N 457.490 3.505 0 1 JHAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCO[C@@H]2CN(Cc3cccnc3)C[C@H](N3CCCC3)[C@@H]21 1857639334 NMHBJNRIZGIDFC-ARNLJNQMSA-N 489.447 3.507 0 1 JHAF COc1cc(C=CC(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(OC)c(O)c2)ccc1O 2356528468 XDTJJIJEOFWRLC-ZCYQVOJMSA-N 496.468 3.533 0 1 JHAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)OC(C)(C)[C@@H]5C[C@H]54)c3O)NC(=O)[C@H]2OC)cc1 2356589999 AISVMTZASACEBH-SBMCPXFMSA-N 465.546 3.821 0 1 JHAF CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)cc(C)c1Br 13611148 GZSXLEGZLMZBNX-UHFFFAOYSA-N 469.357 3.739 0 1 JHAF CCOC(=O)c1c(Cl)c2c(c(CCn3cnc4c3NC=NC[C@H]4O)c1Cl)CCCC2 13861951 URBLRIPCIVXUMW-OAHLLOKOSA-N 451.354 3.975 0 1 JHAF CC(C)C[C@H](C(=O)NCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958711 QGQMENXPHIJVJM-AMGIVPHBSA-N 458.562 3.935 0 1 JHAF biogenic COc1cc(NC(=O)N2CCN3C(=O)c4cc(-c5ccccc5)ccc4NC(=O)[C@H]3C2)cc(OC)c1 25208183 HPKHIBMPRCXJNA-XMMPIXPASA-N 486.528 3.681 0 1 JHAF biogenic CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(F)cc4F)CC3=O)cc2)CC1 28870349 YSNYOYDLIZWPKT-UHFFFAOYSA-N 457.521 3.705 0 1 JHAF O=C(N[C@H](CN1CCCC1)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 31145082 AUXAKKVQNNUGAN-HSZRJFAPSA-N 476.042 3.694 0 1 JHAF CCCS(=O)(=O)N1CCC(c2ccccn2)([C@@H](C)NC(=O)c2ccccc2OC(F)(F)F)CC1 40861300 PZNSZHOMCVJOPD-QGZVFWFLSA-N 499.555 3.872 0 1 JHAF Cc1ccccc1OC[C@H](O)CN1CCC(C2CCN(C[C@@H](O)COc3ccccc3C)CC2)CC1 45188819 GPDXNGKTIXQJFC-VSGBNLITSA-N 496.692 3.907 0 1 JHAF O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)[C@@H]1NS(=O)(=O)c2ccccc2[C@H]1O 49032876 NIXRJYAVIHNUGH-WOJBJXKFSA-N 463.342 3.993 0 1 JHAF CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3ccccc32)CC1 49785657 LAEJWODXALUNNC-HXUWFJFHSA-N 481.540 3.551 0 1 JHAF CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2CO)CC1 66076218 ZZESBDSWIIFEDW-UHFFFAOYSA-N 467.006 3.793 0 1 JHAF CCCCOC(=O)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82088106 PKHYSQANECNSHD-HSZRJFAPSA-N 494.544 3.852 0 1 JHAF COc1ccccc1CCNC(=O)c1cnc(N2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144801 UTLVEGOUJLZONS-UHFFFAOYSA-N 492.576 3.751 0 1 JHAF O=C(NCCO)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82197184 PKADSLMBAONJST-SXOMAYOGSA-N 488.584 3.820 0 1 JHAF O=C(N[C@@H]1CCc2ccccc21)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82218683 TYPLAENITGERPP-FBILRYNDSA-N 470.573 3.513 0 1 JHAF CN(C(=O)Cc1ccc(S(C)(=O)=O)c(F)c1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 84616558 XLRFNVGYXCZQNE-UHFFFAOYSA-N 486.531 3.914 0 1 JHAF CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1O[C@@H](O)/C=C/C=C/C=C/C=C/C(=O)O)CO2 94437879 HYDDLYZENQNVRO-VEKOXCNHSA-N 460.567 3.707 0 1 JHAF in-vitro,metabolite CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)NC[C@@H]1C 95664286 BTAIGOZCFZRKBT-PONJGIIJSA-N 458.534 3.563 0 1 JHAF CCCC(=O)N1CC2(CCN(C(=O)CC3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95665199 OFUUZJKMTPLZMC-JOCHJYFZSA-N 467.610 3.523 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95734535 BUQVOPHSTBMFAQ-IECBHUPTSA-N 489.576 3.528 0 1 JHAF CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4CC=C5CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 138566345 QKPKTUVZMMGWLF-HZRISEJCSA-N 472.622 3.625 0 1 JHAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169695622 FJLRYXQRAOORHB-BJKOFHAPSA-N 491.544 3.959 0 1 JHAF COc1cc(OC)cc(N(CCN2CCOC2=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204147823 MBVVTXSJBVWMFV-UHFFFAOYSA-N 474.521 3.638 0 1 JHAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 231378777 AGZRDPDZMSBSMV-NBCNXNJRSA-N 483.519 3.987 0 1 JHAF CCOC(=O)/C=C1\[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 253639332 DFYSALMFXVTFDB-HONCLAPTSA-N 469.545 3.985 0 1 JHAF CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(=O)(=O)CC)cc43)CC2)CC1 261125148 KCCWJPIIEYKCRC-RXAXNXDRSA-N 450.601 3.763 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 586931183 XUOAEJJFIZVTGS-UHFFFAOYSA-N 483.594 3.582 0 1 JHAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 586960527 ZJIHUWMJEPVGKL-HNNXBMFYSA-N 464.263 3.813 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c2c1 587132044 HYIPSMNQTRRGRM-CQSZACIVSA-N 458.531 3.611 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c12 587140626 DWZYKTISTMXGAU-UHFFFAOYSA-N 492.529 3.559 0 1 JHAF Cc1nc(NCCCC(=O)O)sc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612204 KZHVKUXPSWYCTA-FDDCHVKYSA-N 454.504 4.311 0 1 JHAF COc1cc2c(cc1OC)[C@@H](CC(=O)n1nc3cc1Oc1ccc(F)cc1-3)N(S(C)(=O)=O)CC2 587874726 AWWUTERQHSFIQS-GOSISDBHSA-N 487.509 3.401 0 1 JHAF COc1ccc2c(c1OC)[C@]1(C(=O)c3c(O)cc(O)cc3O[C@@H]1c1ccc(O)cc1)N(C)[C@@H](C)C2 962617931 BBHYZFQRFWVZHU-WCWLIWQRSA-N 477.513 3.909 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2ccc(N3CCOCC3)s2)N1 962926107 LNGJBPJCUHIWPZ-REWPJTCUSA-N 452.532 3.771 0 1 JHAF CN[C@@H](C)C(=O)Nc1cc(-c2cnc3cccc(Cl)n23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772618822 CYWOHIFFMYGOOT-LBPRGKRZSA-N 484.347 3.897 0 1 JHAF CN(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 1857556225 QMERQFWNSUWTJZ-UHFFFAOYSA-N 493.541 3.890 0 1 JHAF CC(C)(C(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cn1 1857567854 QLRVNBDXKFPSQS-UHFFFAOYSA-N 450.866 3.501 0 1 JHAF CC(C)(O)CONc1nc(-c2cccc(C(F)(F)F)n2)nc(=Nc2ccnc(C(F)(F)F)c2)[nH]1 1857587878 IUVYRYCDWCLWHC-UHFFFAOYSA-N 489.380 3.646 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCN(C)CC3)cc21 1857606775 HRBPYOMISWLSIR-UHFFFAOYSA-N 454.574 3.728 0 1 JHAF CN(C)C/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857632321 OCMDYVWYLOMLPH-CLOLKSBNSA-N 473.577 3.938 0 1 JHAF CC(=O)N[C@@H](CSC(=S)NCCCP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)O 1857768077 CHXZIQDUJFPEAE-IBGZPJMESA-N 496.547 3.925 0 1 JHAF 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 2356319599 QPYPEYKQWAVONX-NMDRQJJXSA-N 463.622 3.956 0 1 JHAF C=CC(C)=CC[C@@H]1[C@]2(C)CCCC(C)(C)[C@@H]2C[C@H](O)[C@@]1(O)CSC[C@H](NC(C)=O)C(=O)O 2356712852 PSUMRJNLBIVEFF-GGYSQDOYSA-N 467.672 3.776 0 1 JHAF CC[C@H](C)[C@@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NC=Cc1c[nH]c2ccccc12 2356786853 SRFCPHHRPXCPPJ-AFWDCEBSSA-N 474.605 3.875 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2)c1 4040082 YBESEKZQGWGFGX-RSXGOPAZSA-N 464.610 3.845 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCCC1=O 4153142 YFDVQDSBUWRELC-AHWVRZQESA-N 479.577 3.705 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC 4208548 UWQOUQSTERGWGG-ICSRJNTNSA-N 476.957 3.592 0 1 JHAF CC(C)NC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 4236072 IQLAUOZNZBJSMR-LJQANCHMSA-N 460.456 3.569 0 1 JHAF biogenic CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4296651 KQZJSQGPOOYDIP-ZNLUXHQJSA-N 473.932 3.755 0 1 JHAF O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNC[C@@H]2CCCNC2)CC1 13836726 CJYHMAQOCUSYCD-DEOSSOPVSA-N 450.671 3.580 0 1 JHAF COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(Cc1ccnc3ccccc13)CC2 19745818 IQIGSNFTMKIWSI-SFHVURJKSA-N 472.545 3.547 0 1 JHAF CC[C@H](C)C[C@H](NC(=O)[C@H]1CCCCN1CC(=O)c1cccc(OC)c1)C(=O)OC(C)(C)C 26251396 AAKUIDMTYIZWAR-YUXAGFNASA-N 460.615 3.995 0 1 JHAF Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)O)c2ccccc2)cc1 26991774 XVOJHRBADVNNGG-IBGZPJMESA-N 460.515 3.521 0 1 JHAF CC(=O)O[C@@]1(C)CC(=O)[C@H]2[C@H]([C@H](C(C)C)CC[C@]2(C)OC(C)=O)[C@@H]2O[C@H]1CC[C@]2(C)OC(C)=O 34515400 ASONGEUKFJZPSQ-MCKDWDGJSA-N 480.598 3.771 0 1 JHAF CC[C@H](C)[C@H](N)C(=O)OCn1ccs/c1=N\C(=O)c1cc(F)c(NC(=O)CC(C)(C)C)c(F)c1 35307965 CXYCGSUYZULCTR-ZPLAZAFXSA-N 496.580 3.818 0 1 JHAF C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CN1CCN(c2ccccn2)CC1 40617249 PLZLWFJFOYDFBB-DURRNHHZSA-N 489.660 3.956 0 1 JHAF O=C(CN1C[C@H]2CCCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 43010077 JFBJCDPDVINJFX-LBEKAKSKSA-N 493.567 3.735 0 1 JHAF Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NCCO)c3)ccc21 45484949 DMCSEJJVWUBBBX-UHFFFAOYSA-N 482.338 3.989 0 1 JHAF CN(CCCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 49013935 MPIPLJYABZVBNT-JOCHJYFZSA-N 495.368 3.998 0 1 JHAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1 82153791 HIBBORWAHJKGBI-QHCPKHFHSA-N 481.593 3.632 0 1 JHAF CC(=O)Oc1ccc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1 95580791 WZYLBHVGKKWVQR-UHFFFAOYSA-N 450.491 3.752 0 1 JHAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)NC1CCCCC1 95867037 CQIBVYHVEGTDTB-IQKBUIRBSA-N 471.598 3.538 0 1 JHAF CCC(=O)N1CC2(CN(Cc3ccc(Cl)cc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95868628 VDKOYGIOMRNMHN-QFIPXVFZSA-N 467.997 3.880 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95888768 OPCFEBKPVRKUOI-POAQFYNOSA-N 473.913 3.839 0 1 JHAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NC4CCCC4)O[C@H](CO)[C@H]2O3)cc1 95899295 MQZMZUQPMMHGMN-DFICYWPVSA-N 495.576 3.783 0 1 JHAF CC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)n1 144369279 CXAYQFMDBUKUOW-PKOBYXMFSA-N 451.564 3.805 0 1 JHAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CN3CCC[C@@H](CO)C3)cc2C)ncn1 144564575 DIJHLCJEWMLNCW-JOCHJYFZSA-N 451.615 3.868 0 1 JHAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(CCCCO)cc34)c2)cc1 167006474 NLGYPTWGAPKFAZ-UHFFFAOYSA-N 499.571 3.917 0 1 JHAF COc1cc(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)n[nH]2)c(-n2nccn2)cc1C 218124001 BTUQEMRGQGEBRH-INIZCTEOSA-N 499.453 3.855 0 1 JHAF CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@H](C(C)=O)[C@@]12C 255224064 KTUQOEPNJJMHIM-NITDKLMWSA-N 490.637 3.740 0 1 JHAF CC(C)C(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4F)csc23)CC1 299834817 ZQDCKXWIBUXQHF-UHFFFAOYSA-N 490.626 3.984 0 1 JHAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(S(C)(=O)=O)cc3[nH]1)C(=O)OC2 586914768 BRJYBRKSTSKMSX-ACAGNQJTSA-N 470.547 3.781 0 1 JHAF CC(C)CCOc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1Br 586921303 FTPJIOWWQGQZIU-UHFFFAOYSA-N 455.378 3.599 0 1 JHAF O=S(=O)(c1ccc(Cl)c(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1)N1CCC1 586956139 WFILEKUSSAFGSI-UHFFFAOYSA-N 452.245 3.692 0 1 JHAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 587042964 ODHVMFZTDQJCRX-GOSISDBHSA-N 476.562 3.909 0 1 JHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 587049184 PWCQVEYXXSOHCS-UHFFFAOYSA-N 492.001 3.777 0 1 JHAF Cc1ccc(-c2noc(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)n2)cc1 653757196 VGFXIOBWYQNBQR-VWLOTQADSA-N 480.519 3.682 0 1 JHAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962714934 RXAXKCXWOXCCRR-GHTZIAJQSA-N 486.446 3.786 0 1 JHAF CC(C)(C)OC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962894213 IETAQNZGTDCSJJ-JTWNBILESA-N 478.561 3.609 0 1 JHAF C[C@@]1(COc2ccccc2OCC(=O)O)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168097 FUEWRQBKNCINHK-XCLFUZPHSA-N 473.831 3.715 0 1 JHAF COc1ccc([C@@]2(C)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1CSc1nncn1C 963632033 DXSVZMWPQCWZHM-OYLFLEFRSA-N 454.596 3.931 0 1 JHAF COC(=O)C[C@H](C)[C@H]1c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963809514 WZJKEHHKIWKJHO-WNSKOXEYSA-N 464.518 3.693 0 1 JHAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3O[C@H](C)C(=O)NCC(F)(F)F)c12 1772587966 GXGWTRXVZVMQDR-CYBMUJFWSA-N 496.515 3.882 0 1 JHAF CO[C@H](C)C(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1 1772629686 KXQNHPZOMZYWLT-MRXNPFEDSA-N 489.567 3.543 0 1 JHAF O=C(O)C[C@H]1CCN(Cc2c[nH]c3ccccc23)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356300483 MRPBDGGQACZOPR-LUKWVAJMSA-N 488.632 3.752 0 1 JHAF COc1ccc(C(=O)N[C@H]2C[C@@H]3C(=O)Nc4ccc(C=Cc5ccc(O)cc5)cc4C(=O)N3C2)cc1 2356831143 JMLPNQMNEYVACJ-NBGIEHNGSA-N 483.524 3.536 0 1 JHAF OC[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@H](n2cnc3c(Nc4ccccc4)ncnc32)O1 61897294 BRORFQDIKYFIGC-VQTJNVASSA-N 450.930 3.615 0 3 JHAF CC(=O)N1CCc2c1cccc2S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(F)cc1Cl 201468445 OFHBCWQIISQSKF-IBGZPJMESA-N 481.977 3.720 0 3 JHAF O=C1CCc2cc(S(=O)(=O)N[C@H](C(=O)N3CCCc4ccccc43)c3ccccc3)ccc2N1 9610574 NUQDEJLZTRLUAT-VWLOTQADSA-N 475.570 3.570 0 1 JHAF Cc1ccc(S(=O)(=O)N2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1 13743440 XAVRPPMMRWERII-UHFFFAOYSA-N 471.554 3.834 0 1 JHAF CCN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3OC)cccc12 13761376 LTBGGVYTZUDEIJ-UHFFFAOYSA-N 451.346 3.658 0 1 JHAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)cc1OC 15953434 FSSUTBDDFQJFIS-AJTFRIOCSA-N 491.588 3.685 0 1 JHAF biogenic O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1cscn1 28525793 RGUHVPHGUPECBL-UHFFFAOYSA-N 485.997 3.927 0 1 JHAF Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2F)cn1 29128916 KOBKLBFNTIJTTR-UHFFFAOYSA-N 479.516 3.567 0 1 JHAF CCO[C@@H](C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 29130889 CJCCEOMVGVWFDI-XKNOFMNTSA-N 462.539 3.836 0 1 JHAF in-vivo CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](C)c1ccccc1 34803014 BALDEWOSOSUCAN-NKKJXINNSA-N 495.620 3.711 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C)NC1 45303345 HOYROTIEWOWVBR-JXRAHNLSSA-N 487.635 3.927 0 1 JHAF O=C(COc1cccc(F)c1C(=O)N[C@H](CO)Cc1ccccc1)NCCC1=CCCCC1 49068891 VXSKQZVQLOCHOZ-NRFANRHFSA-N 454.542 3.545 0 1 JHAF O=C(O)COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 49073490 AJSBLCPCJCLSBU-MZANGIHLSA-N 494.572 3.782 0 1 JHAF COc1c(/C=C/c2ccc(NS(C)(=O)=O)c(F)c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C 59185590 IPQZQHWJLZZJQG-SOFGYWHQSA-N 487.553 3.513 0 1 JHAF O=C(Nc1cnc2[nH]nc(C3CC3)c2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl 73222713 VTGGMWJPSUGDEJ-UHFFFAOYSA-N 469.901 3.981 0 1 JHAF CN(C(=O)c1cc2c(s1)-c1ccc(C(=O)NCCN)cc1OCC2)c1ccccc1Cl 73389247 AGBCEEMKXSBQLG-UHFFFAOYSA-N 455.967 3.969 0 1 JHAF O=C1C[C@H]2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 95584277 XSPSNGRGTPWRHB-QHCPKHFHSA-N 453.473 3.979 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C 95680327 UKMZBIJQCFFMBS-GOHWNWGWSA-N 494.636 3.826 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O 95699578 HWGIWWAGVCHGKZ-OSWQYVSFSA-N 493.604 3.699 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1ccncc1 95712619 CJWYUBOBXDQLNK-ISJBWFOZSA-N 499.677 3.940 0 1 JHAF COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1 96271816 OMHHLYIMYPHLCD-UHFFFAOYSA-N 469.497 3.877 0 1 JHAF COc1cccc(-c2ccc(Oc3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)cc2)c1 103301468 HQABKOHNPIUBPY-DEOSSOPVSA-N 473.462 3.886 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3cccc(C)c3)n2)CC1 105173542 AZHVEKPFMDHZHB-INDWIESVSA-N 475.637 3.921 0 1 JHAF Cc1cc(C)cc(S(=O)(=O)N2CCOc3ccc(C(=O)Nc4ccc(C(=O)O)c(F)c4)cc32)c1 114512325 WFQHUQANKYSGGM-UHFFFAOYSA-N 484.505 3.981 0 1 JHAF COC(=O)[C@@H]1C[C@H]2c3c(cnc4c(-c5ccc(Cl)c(O)c5)c(-c5ccncc5)nn34)C[C@H]1N2C 141012940 ORPGEMOJGKEZOC-QRQLOZEOSA-N 475.936 3.908 0 1 JHAF COC1CCC2(CC1)Cc1ccc(OCC3CCC3)cc1[C@@]21N=C(N)N(CC(F)(F)F)C1=O 141157694 POVPGAURIIGANI-HRCMYCDISA-N 465.516 3.912 0 1 JHAF Cc1cc(-c2ccnc(NC3CCOCC3)n2)cc(=O)n1[C@H](CO)c1ccc(Cl)c(F)c1 145007646 DUQSKUPEATXOCJ-OAQYLSRUSA-N 458.921 3.579 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@H]3CCCCO3)CC2)C1 149206563 JJHCRERUIDJGGR-GTCCEBARSA-N 491.558 3.989 0 1 JHAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NC(=O)c2ccccc2)[C@@H]1/C=C/c1ccccc1 169302815 INZLXJCIZLHOST-GANPHJGKSA-N 468.553 3.884 0 1 JHAF N[C@H]1CCCC[C@H]1NC(=O)c1c2c(c3c4c(ncnc14)[C@@H]1C=CC=C[C@@H]1C3=O)N[C@@H]1CCCC[C@H]1N2 169369184 ORPDMRSRFMGQCB-PXRSPZQOSA-N 484.604 3.800 0 1 JHAF CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1 198842813 YRXFERWZSKLCFH-UHFFFAOYSA-N 468.579 3.662 0 1 JHAF Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(F)c3)n(-c3ccccc3)c(=O)c12 208952933 AZAIEPRPFYJUGI-HNNXBMFYSA-N 471.496 3.851 0 1 JHAF C/C=C(\C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5CCO[C@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 255271226 UERGQMPBKIJIHF-HPRJKQSKSA-N 490.593 3.515 0 1 JHAF Cn1c(=O)oc2cc(S(=O)(=O)NCCCN3c4ccccc4CCc4ccccc43)ccc21 473136556 SIBRDJHHFOSTHK-UHFFFAOYSA-N 463.559 3.737 0 1 JHAF COc1ccccc1NC(=O)c1c(NCCO)cc(-c2ccc(Br)cc2)oc1=O 473154330 GIGAJHFXSBXZBF-UHFFFAOYSA-N 459.296 3.734 0 1 JHAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1 587142238 PAFAUIPSZBGYAX-UHFFFAOYSA-N 454.199 3.678 0 1 JHAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587184394 RSGMDLGDPQYPED-LBPRGKRZSA-N 486.107 3.871 0 1 JHAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584823 ASFAKGHMHHLMJZ-ADLZZSLISA-N 467.518 3.693 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Br)cc(C(=O)O)cc12 587688535 YBHGFWLEKYPCPW-VIIUKITBSA-N 484.119 3.779 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCC(=O)NC[C@@H]2CCCO2)N1 587741636 HTSOVYBXRMMXJL-WREIHNQOSA-N 477.374 3.886 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587805219 SMLUHUQLFSZMPZ-IPQOISQHSA-N 459.315 3.980 0 1 JHAF O=C(O)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c(Br)c1 962702888 SWKVSZDMTMJWIE-CABCVRRESA-N 462.193 3.994 0 1 JHAF Cc1sc2c(c1C)CCN[C@@]21c2cccc3c2N(CC3)C(=O)[C@@H]1C(=O)NCc1ccccc1 963019477 HKBQYXYQBULSCA-WXVAWEFUSA-N 457.599 3.590 0 1 JHAF CCOc1ccc2[nH]c(=O)c([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2c1 963140218 JHIBKNRCFHJOLV-ROUUACIJSA-N 471.535 3.719 0 1 JHAF CC(C)Oc1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc3cccnc23)CC1 1772583065 DDBDCLMONQROIT-UHFFFAOYSA-N 469.607 3.844 0 1 JHAF Nc1ccc2c(c1)CN(c1nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n1)CC2 1772605205 HLSXHNJBFUVIQG-GOSISDBHSA-N 473.606 3.768 0 1 JHAF COc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cc(Cl)ccc2F)CC1 1772635248 AAZAYUHSKXGNJY-UHFFFAOYSA-N 456.967 3.557 0 1 JHAF COc1cc(-n2cc(C(=O)c3c(-c4ccccc4)nc4sccn34)nn2)cc(OC)c1OC 1857574187 MQQOBSJIKIZGSY-UHFFFAOYSA-N 461.503 3.900 0 1 JHAF COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1 1857639957 LRXZVWVFJCSXSV-UHFFFAOYSA-N 472.527 3.996 0 1 JHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@H](c2cccs2)[C@H]1NC(=O)c1ccccc1 2356289128 QASXXVIYDXNZFX-OYRHQHFDSA-N 450.560 3.650 0 1 JHAF C[C@]12CC[C@@H](OC(=O)NC3CCCCC3)[C@](C)(CO)[C@@H]1CC[C@H](O)[C@H]2CC(=O)N1CCCC1 2356321784 VTNQFHVHTZGEPV-XCMNAJHXSA-N 464.647 3.612 0 1 JHAF C[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)C[C@]3(C)O[C@]4(CC[C@]3(C)[C@H]1CCC[C@]2(O)CO)COC(=O)C4 2356328776 HAXXAUGQIKCLFE-RKQSYJDQSA-N 498.616 3.806 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)C[C@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 2356380742 PJYXSTZVXBADRF-IXWRZRDUSA-N 456.579 3.932 0 1 JHAF CC(=Cc1csc(C)n1)[C@@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@H](C)CCCC=C[C@H]1O 2356754780 XHORAZNTIGWOJV-PEHSDHFGSA-N 493.666 3.847 0 1 JHAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)C2=C(CC[C@@H]1C)C(C)(C)[C@@H](O)C[C@@H]2O 2356854280 RNHORZSLRSRSDB-LKLYCGAKSA-N 455.647 3.884 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)Cc1cccc2ccccc12 61930917 YPYMRBUXCPYGQA-QHCPKHFHSA-N 456.951 3.532 0 3 JHAF N=C(N)c1ccc2nc(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccccc4F)c3O)[nH]c2c1 2047583 XCOFROALSAFROV-CQSZACIVSA-N 462.437 3.669 0 1 JHAF in-vivo COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1 4080702 AZCSQZJFFDHVSN-RSXGOPAZSA-N 474.561 3.760 0 1 JHAF CSCC[C@H](NC(=O)c1cccc(CN(Cc2ccccc2)Cc2c[nH]cn2)c1)C(=O)O 26146657 QADTXPJGMQLBEN-QFIPXVFZSA-N 452.580 3.548 0 1 JHAF Cc1nc2cc(OC[C@H](O)CN3C[C@H](C)N(CC(=O)Nc4c(C)cccc4C)C[C@@H]3C)ccc2s1 28096319 HCPZICHHYWSYQC-JAXLGGSGSA-N 496.677 3.995 0 1 JHAF CC(C)(N)CNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28332131 RDISDCOXVWGLGR-JOCHJYFZSA-N 453.583 3.953 0 1 JHAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(C(=O)c2ccccc2)CC1 28636391 JDHYTLQRORSYBS-RUZDIDTESA-N 472.585 3.700 0 1 JHAF CN1C[C@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21 29038754 YCNYZBALHNTBHN-OMXJDXKCSA-N 490.995 3.666 0 1 JHAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)C2=CC[C@@H](C3=CCNC3=O)[C@@]21C 33834130 QJFDATLJUPEHJF-LXEMIKRWSA-N 467.606 3.505 0 1 JHAF CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c3ccccc23)CC1 36184919 VPSUMVGLQZVOCZ-UHFFFAOYSA-N 481.574 3.991 0 1 JHAF Cc1c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)oc2cc(Cl)ccc2c1=O 36351877 CKLKYZJYRNDNQF-UHFFFAOYSA-N 454.910 3.878 0 1 JHAF O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCc1nnn[nH]1 38748737 VUNCSLBXILQSKB-UHFFFAOYSA-N 472.892 3.850 0 1 JHAF O=C(NCc1ccccc1)[C@H]1CNCC(=O)N1c1ccc(CCCOc2c(F)ccc(F)c2F)cc1 82155375 LDYZOIFUQHSZRV-HSZRJFAPSA-N 497.517 3.737 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1 82208831 OBIPOBKLHBJLGQ-SCEJROSVSA-N 456.627 3.887 0 1 JHAF O=C(O)[C@@H]1COc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)cc(=O)n21 84705338 FBXZMDULONVHCG-IBGZPJMESA-N 457.438 3.994 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CCN(CC2CCCC2)CC1 95666195 GREUTJCSIJZDJQ-XMMPIXPASA-N 465.638 3.996 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccnc1)O2 95708923 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CN1CCN(C(=O)c2ccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1 203003527 HPRGJQZHCAPWLK-UHFFFAOYSA-N 497.401 3.714 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CCCC[C@H]2Oc2ccc(Cl)cc2)C3=O)cn1 221534547 FJHMJYYENFIYQH-DENIHFKCSA-N 452.942 3.842 0 1 JHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN([C@@H]2CCc3ccccc3C2)CC1 299819613 ATVKUZFIIMBIEZ-JOCHJYFZSA-N 459.512 3.573 0 1 JHAF NCCCOc1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)nc2[nH]ncc12 299841234 YRZXTWXYARRXKW-UHFFFAOYSA-N 493.376 3.855 0 1 JHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1 586952204 DQPSYXZOWJGUCH-INIZCTEOSA-N 499.515 3.829 0 1 JHAF O=S(=O)(c1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1)N1CCOCC1 587241921 FDMOVVWKQZNRQB-UHFFFAOYSA-N 450.520 3.700 0 1 JHAF COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336098 YDBVZYUJCAIRMG-NQHRYMMQSA-N 468.864 3.899 0 1 JHAF COc1ccc([C@]2(CS(C)(=O)=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587361577 WBLCFTZREXHFID-UPVQGACJSA-N 456.491 3.839 0 1 JHAF CCOC(=O)C[C@@]1(c2cccc(I)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587427886 KXEDFTKBFQPYND-IERDGZPVSA-N 478.282 3.896 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(Br)cc(C(=O)O)cc12 587688534 YBHGFWLEKYPCPW-ULCDLSAGSA-N 484.119 3.779 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(I)cccc12 587736087 YSKANKYNHACZKK-CQLKUDPESA-N 487.110 3.923 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(I)cnn2C)N1 587738250 MBJVICFWXIUSQX-GLEZIHRCSA-N 464.120 3.724 0 1 JHAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587760847 MFAPFSUKXIETCU-DFFZLKDPSA-N 473.342 3.839 0 1 JHAF O=C1[C@@H](Cc2ccc3c(c2)OCO3)[C@H](Cc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1 653727927 PLRJPZUIJSDWFQ-VXKWHMMOSA-N 471.509 3.773 0 1 JHAF O=C1[C@@H]2Cc3nc[nH]c3[C@](CCc3cccc(F)c3)(c3ccc(Cl)c(F)c3)N2C(=O)[C@@H]2CCCN12 963225614 VOOYEHGNHBRFBO-MCEYFSPLSA-N 496.945 3.976 0 1 JHAF Cn1c2c(ccc1=O)[C@]1(CCC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421014 XQYZQXNEKKBNRU-NEKDWFFYSA-N 467.525 3.598 0 1 JHAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@]2(Cc3cccc4cccc2c34)N1 963664991 FPXUEJVHFSXOMN-BRWNIOCJSA-N 478.548 3.672 0 1 JHAF COc1cc(CCC(=O)[C@@H](O)C(=O)CCCC2CCCCC2)cc(CC2=C[C](N)NC=C2)c1O 2356827507 WPCWBQDQNJNQLX-MHZLTWQESA-N 469.602 3.617 0 1 JHAF COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C(C)C)c1OC 4400077 NQHDYNDGURLAKH-JOCHJYFZSA-N 488.585 3.612 0 3 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)Cc1ccccc1 13582985 HPNJDRAUXNTHCX-UVAGCALHSA-N 487.685 3.888 0 1 JHAF CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OCCOC)cc2)Cc2c1cccc2C(F)(F)F 27869202 GTMGOTXHOFKPGL-WMZHIEFXSA-N 494.510 3.555 0 1 JHAF CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2C1=O 28525408 HFDUOBCTKDZEPL-SCXXSZCASA-N 460.523 3.780 0 1 JHAF O=C(CCCN1CCN(c2ccccc2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1 29123272 UEUHPCFZDBSFPD-UHFFFAOYSA-N 499.590 3.743 0 1 JHAF CN1CCN(c2cc(Nc3cc(C4CC4)n[nH]3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1 35921860 BCDNXOSQMHQCPK-UHFFFAOYSA-N 471.569 3.840 0 1 JHAF CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@@H](O)[C@@H]2O 40862307 CNJVHHYFXJIZHZ-ANJVHQHFSA-N 456.491 3.584 0 1 JHAF biogenic CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccccc4F)cn3)CC2)c2ccccc21 45285208 SGGVMJQOWNYCPL-UHFFFAOYSA-N 483.569 3.747 0 1 JHAF COc1cc(O)cc2c1C(=O)c1c(O)cc(C)c3oc(=O)c(C(=O)c4c(C)cc(O)cc4O)c-2c13 45289904 JZRWJIYIEFXUOK-UHFFFAOYSA-N 474.421 3.683 0 1 JHAF biogenic O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc(CO)c1)C2=O 49035930 UGMVQIIKEHRJKR-UHFFFAOYSA-N 450.834 3.583 0 1 JHAF COC[C@@H](C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 73222507 PRLQJMZZLUVWAX-WBVHZDCISA-N 450.605 3.673 0 1 JHAF CCOC(=O)N1CCN(c2nc(NCc3c(F)cccc3F)c3cc(OC)c(OC)cc3n2)CC1 82129724 HBCLBACGIOIJRD-UHFFFAOYSA-N 487.507 3.816 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C 95689029 BJYPLSOQEPUFOR-RYUVBPIJSA-N 489.563 3.929 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 95700658 PUDXRUQDXIQXQP-IPVFLDMMSA-N 491.632 3.960 0 1 JHAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 95888706 GQHFZLBCKCWABI-LMNJBCLMSA-N 486.956 3.501 0 1 JHAF CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO 95899222 OWPXWWCVMFAFIQ-SKPFHBQLSA-N 483.074 3.803 0 1 JHAF O=C(C[C@@H](O)C(F)(F)F)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636922 NQDVOWABYFIGOV-KGVIQGDOSA-N 469.548 3.608 0 1 JHAF COc1ccc2c(OCc3nnc4ccc(-c5ccc6c(c5)CCC(=O)N6)nn34)ccnc2c1 166071672 DKSHTXQLMFKJRA-UHFFFAOYSA-N 452.474 3.812 0 1 JHAF O=C1[C@@H]2[C@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1 169364874 JXPYAVLUQLNPBY-MOXQZVSFSA-N 478.559 3.814 0 1 JHAF Cn1ncc(-c2nn(C)c3ncnc(N4CC(c5ccno5)C4)c23)c1-c1ccc(C2CC2)cc1 169706099 AKLHVQBHWZZEAH-UHFFFAOYSA-N 452.522 3.900 0 1 JHAF O=C(c1cccc(F)c1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](COc1cccc(C(F)(F)F)n1)C2 226051790 HIPMBQJRSFZXTP-ZQIUZPCESA-N 461.419 3.892 0 1 JHAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 299806532 WZILIUITEVVBKY-KALLWYTDSA-N 463.618 3.727 0 1 JHAF CN1CCC[C@H]1COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 299881163 NMXACVFLEWSRNF-VXKWHMMOSA-N 494.617 3.839 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(C)c3[nH]2)C(C)C)cc1 586932609 HVNZYFRWFDRVOU-IBGZPJMESA-N 493.427 3.946 0 1 JHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586995218 CTQWUVPLCVYIQF-GFCCVEGCSA-N 481.782 3.811 0 1 JHAF O=S(=O)(c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1)N1CCOCC1 587166571 WMTPRXXOWNNIHK-UHFFFAOYSA-N 497.577 3.690 0 1 JHAF CC(=O)Oc1cccc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)c1OC(C)=O 653838819 XVVNHYXUYULYCP-LBQODKDLSA-N 492.480 3.982 0 1 JHAF COCCOc1cc2ncnc(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)c2cc1OC 653845377 GZHCITFDEGBVET-UHFFFAOYSA-N 479.537 3.933 0 1 JHAF COc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1 653891106 DGKDQGNOYZSJDK-UHFFFAOYSA-N 466.933 3.577 0 1 JHAF CCOC(=O)c1c(N)oc(C)c1[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189514 WYDYRRLUSFZPHS-BFUOFWGJSA-N 460.836 3.882 0 1 JHAF CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CCNCC3)c2cn1 1772599732 CSUATDQKJHRXBT-UHFFFAOYSA-N 462.554 3.725 0 1 JHAF OC[C@@H]1[C@H](O)C[C@H](NCc2cccc(F)c2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289002 NVQQLKCHLRKLLJ-WZYRSQIMSA-N 475.486 3.992 0 1 JHAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CCCC3)c3[nH]c(=Nc4cccnc4)sc3C[C@@H]12 2356733644 LOWQYXBBKJPIHE-KHVGEYPHSA-N 484.666 3.568 0 1 JHAF CCOC(=O)C1=CC(=CCN2C=CN[C@@H]2CC(C)C)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 2356819976 FGWWYQWDNGRNMN-GOTSBHOMSA-N 484.593 3.741 0 1 JHAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 4044831 ZQUGPQNPZNZVLU-SSPYTLHUSA-N 478.593 3.970 0 1 JHAF C=Cc1cc2c(nc1CCCCC(=O)N(C)[C@@H](CC(=O)OC)c1ccc(OC)nc1)NCCC2 25999662 VSAKVGBQGGPIJH-QFIPXVFZSA-N 466.582 3.962 0 1 JHAF COC(=O)[C@@H]1C[C@H](O[C@@H]2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 29130814 QFGJOBZLFYQWNI-BCCXHRLVSA-N 474.550 3.980 0 1 JHAF in-vivo CCOC(=O)c1c(NCCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 40401420 WXRLPVAHTJRNEI-UHFFFAOYSA-N 452.580 3.898 0 1 JHAF COc1cccc([C@]2(C)CCN(C[C@@H](NC(=O)[C@H]3Cc4ccc(O)cc4CN3)C(C)C)C[C@@H]2C)c1 45289016 DXQSWBPXHPUDDS-XAOJMSMDSA-N 479.665 3.856 0 1 JHAF CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC[C@H]1C[C@H]2CC[C@@H]1C2 45291796 IAGOXDYBSMBVIL-UUNMLIRYSA-N 451.655 3.845 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCCCN(C)C)co2)cc1 82074588 XFJCXIHLXNEMBZ-DEOSSOPVSA-N 479.577 3.850 0 1 JHAF O=C(NCCO)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82197186 PKADSLMBAONJST-SVBPBHIXSA-N 488.584 3.820 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CN(C(=O)c2ccccc2)C1 95865479 RGAFRISWKUVWKC-RUZDIDTESA-N 495.579 3.770 0 1 JHAF O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](NS(=O)(=O)c3cccc(Cl)c3)CN12 96168533 XPTWLPPIYWGSNP-HIFRSBDPSA-N 475.876 3.600 0 1 JHAF CCCNC(=O)c1cccc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl 103206024 QHUPYLIGGSIQRJ-UHFFFAOYSA-N 469.929 3.684 0 1 JHAF COc1ccc2c(C(=O)NC/C=C/CN3CCN(c4ccccc4OCCF)CC3)c[nH]c2c1 103297686 OXTPXLOHKYZFSF-SNAWJCMRSA-N 466.557 3.633 0 1 JHAF NCCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114984101 NMQVGLYVUIRMSR-XMMPIXPASA-N 492.085 3.686 0 1 JHAF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccncc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 195432080 OIMWLTSBHXJDGM-JFECRIIYSA-N 499.592 3.844 0 1 JHAF O=C(NS(=O)(=O)N1CC(F)C1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 225209268 UTICZDOENGIDOA-UHFFFAOYSA-N 480.577 3.927 0 1 JHAF O=S(=O)(Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)Nc1ccc(N2CCCCC2)cc1 586951557 YIXRICLUUWDEOE-UHFFFAOYSA-N 493.593 3.554 0 1 JHAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1C=O 586967950 KGVBDKBQFAXDLK-UHFFFAOYSA-N 475.983 3.522 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587117917 XZLRMZMOALZDLP-UHFFFAOYSA-N 461.897 3.802 0 1 JHAF O=C(Nc1cccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1)c1ccc(F)cc1 587164355 TVJVXPQVVYBDSP-UHFFFAOYSA-N 480.521 3.642 0 1 JHAF O=C(O)CCC(=O)NC[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567695 JCWUSKJNFAXHMI-WIOPSUGQSA-N 483.423 3.509 0 1 JHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCN1CCN(C)CC1 587597592 VUVULDGKJLKQEE-LEAFIULHSA-N 490.556 3.730 0 1 JHAF C[C@@]1(c2cccc(OCc3cc(C(=O)O)no3)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962769687 SYFGKCNJPXZVOR-AVRDEDQJSA-N 460.408 3.861 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(C[C@@H](C(=O)O)Oc3ccc(F)cc32)N1 963171341 BVHWARHZSOKSTM-PJFSTRORSA-N 459.779 3.576 0 1 JHAF COc1cccc([C@]2(c3c[nH]c(C(=O)NCCCN(C)C)c3)NCCc3cccc(Cl)c32)c1 963390815 MYBJBUQHOSNZEE-AREMUKBSSA-N 467.013 3.796 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCNC3(CC3)C2)c(-c2cc[nH]n2)c1 1772570029 GIZTWOXMTDJYBI-UHFFFAOYSA-N 458.444 3.565 0 1 JHAF CN[C@H](C)C(=O)Nc1cc(-c2cccc3nn(C)c(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772609103 LDCYOQDORMHQPW-CYBMUJFWSA-N 477.956 3.791 0 1 JHAF C[C@]1(O)CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1 1857597096 VHHZKICUFYGJRH-FQEVSTJZSA-N 458.914 3.796 0 1 JHAF CCC(=O)O[C@H]1[C@@H]2C=C(C)[C@H](OC(C)=O)CC(=O)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H]1C 2356330654 UKPXLTIBQHNVDU-IQSROVSSSA-N 490.593 3.905 0 1 JHAF CCOc1ccccc1NC(=O)N1CCC[C@H](c2nc3n(Cc4ccc(C)cc4)[nH]nc-3c(=O)n2)C1 103953142 MCDBCSZZMFXTCG-IBGZPJMESA-N 487.564 3.633 0 3 JHAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 768571 UEXBWGRKZGPSMN-FPOVZHCZSA-N 466.340 3.673 0 1 JHAF CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1 788583 SODZFUSMKFRHMH-DNQXCXABSA-N 462.546 3.837 0 1 JHAF C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2111553 CZVMUVJLJLKJRC-LFPIHBKWSA-N 484.478 3.927 0 1 JHAF biogenic COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)cc1 16042648 RTHHDSQMKXLXJX-QDPGVEIFSA-N 495.535 3.790 0 1 JHAF biogenic CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Cc3ccccc3)c2=O)cc1 25414751 FOKSEYYYVWFRTE-IRLDBZIGSA-N 484.556 3.883 0 1 JHAF biogenic Cc1cc(C(=O)NC2CC2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 28703685 UHIYZXSEOHGEBS-FQEVSTJZSA-N 477.952 3.918 0 1 JHAF CC1=C2CC(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@]1(CO)[C@H](CC(=O)O)C(C)(C)O[C@@H]1CC(=O)O 33913802 BQKCYOXFBVKBDA-NQTYXGENSA-N 490.549 3.722 0 1 JHAF in-vitro CC[C@@H](C)C(=O)O[C@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@H](O)[C@@H]1O 44388044 WSKBKHXYHUTYKP-NPLWOEGESA-N 452.632 3.915 0 1 JHAF O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4c4nnn[nH]4)cc3)c2)c2ncccc2c1=O 72109629 ZQTAUZWIZMXKIL-PKTZIBPZSA-N 489.539 3.729 0 1 JHAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(C(=O)c2ccccc2)CC1 73166854 UNBKDWVOADMNKD-RUZDIDTESA-N 490.575 3.839 0 1 JHAF CC[C@H](NC(=O)[C@H](CC1CCCCC1)OC(=O)N1CCOCC1)C(=O)c1nnc(-c2ccccc2)o1 82065526 ZEGQSNAGYMQKQM-SFTDATJTSA-N 498.580 3.622 0 1 JHAF Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)COc1ccc(Cl)cc1)CC3 82196108 PMHPHZACIKYBLO-UHFFFAOYSA-N 468.966 3.531 0 1 JHAF Cc1ccccc1[C@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C 84652407 UIFMTIPDTXZNIG-TWJOJJKGSA-N 475.633 3.717 0 1 JHAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1ccccc1 95573603 OQEBFUIGXIXGID-UHFFFAOYSA-N 473.938 3.566 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C 95687241 LLAXLEBVNQPREO-TZPNTHKFSA-N 489.563 3.929 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccc(F)c1)CC31CCN(C(C)=O)CC1 95867567 KMOMJLPASCAXGN-HSZRJFAPSA-N 451.542 3.745 0 1 JHAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NC4CCCC4)O[C@@H](CO)[C@@H]2O3)cc1 95899293 MQZMZUQPMMHGMN-GRTAZNFBSA-N 495.576 3.783 0 1 JHAF CC(C)(C)c1n[nH]c2c1[C@H](c1cccnc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O 96177044 XFZGLEOUXGDKAH-NRFANRHFSA-N 459.506 3.878 0 1 JHAF CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(C)c5)c4)ccnc32)ccc(C(N)=O)c1F 169703533 LCTYXRZXWYVFLK-UHFFFAOYSA-N 472.528 3.931 0 1 JHAF COc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(-n2nnnc2C)c1 204603834 YVROVJDTIQYIIT-UHFFFAOYSA-N 469.569 3.715 0 1 JHAF COCCOc1ccc2c(OCCn3nc(-n4ccc5ccc(F)cc54)ccc3=O)ccnc2c1 207632086 OSUULANRTNJMIH-UHFFFAOYSA-N 474.492 3.979 0 1 JHAF N#Cc1c(N)ncnc1N1CCC(c2nc(-c3cccc(Cl)c3)cn2CCN2CCCC2)CC1 219776055 DGRRIAPTLIYFBK-UHFFFAOYSA-N 477.016 3.927 0 1 JHAF CCC(=O)N[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2[C@H]1Cc1ccccc1 221602736 QDBRZAUREOFPNF-CLJLJLNGSA-N 495.645 3.550 0 1 JHAF CN(C)CCCCNC(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Cl)c2[nH]1 222324667 LQJBYIAZYMPQTC-UHFFFAOYSA-N 466.977 3.827 0 1 JHAF CC(=O)O[C@@H]1[C@@H](C)C[C@@]2(OC(=O)c3ccccc3)C(=O)[C@]3(C)[C@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@H](O)[C@H]12 238737898 PKNFPAKXVSOBQR-IHGBUVIBSA-N 498.616 3.553 0 1 JHAF COc1ccc(C(=O)O[C@H]2CC(C)=C[C@H](OC(C)=O)[C@]3(C)[C@@H]2[C@](O)(C(C)C)C[C@H]3OC(C)=O)cc1 238747632 WAKHBUXWLXNILQ-XUSUUNJFSA-N 488.577 3.847 0 1 JHAF C[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1 299834613 BPSOFKWAYBBBCR-HNNXBMFYSA-N 476.924 3.592 0 1 JHAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299883033 QRSDYZFRPIMHON-XKGZKEIXSA-N 491.331 3.778 0 1 JHAF COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)[C@H](C)C2)c1 299885649 VULASUMXBXOASS-JMOCWXMQSA-N 454.611 3.733 0 1 JHAF Cc1ccccc1NC(=O)N1CC=C(C(=O)NCc2ccc(NC(=O)CC(=O)O)cc2)[C@@H]1C(C)C 473109179 QJWYTKOQCOXTNR-DEOSSOPVSA-N 478.549 3.523 0 1 JHAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 586939165 ZWLTVNNBNAPDIB-AWEZNQCLSA-N 496.825 3.977 0 1 JHAF O=S(=O)(c1ccc(Cl)c(-c2nc3ccc(I)cc3[nH]2)c1)N1CCC1 586954859 AHXIZSUYASOQSC-UHFFFAOYSA-N 473.723 3.882 0 1 JHAF CS(=O)(=O)c1cc2c(nc1O)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360882 QNTJYWMESBBXCZ-ZJSXRUAMSA-N 469.490 3.626 0 1 JHAF Cc1ccc([C@]2(C[C@@H](C(=O)O)n3cncn3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587757678 HJPBGCRRRFQLSL-XDCJIHQESA-N 473.346 3.982 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 587870160 XEODFVUUJOLUDB-INIZCTEOSA-N 494.495 3.714 0 1 JHAF Nc1ncc(-c2cc([C@H]3CC[C@H](N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653773152 MNZFBHKDZZPJSG-HOCLYGCPSA-N 496.509 3.536 0 1 JHAF CCOC(=O)C[C@@]1(c2sc(C)nc2C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962638454 KZHVILWFHIEEOX-ZEQRLZLVSA-N 453.564 3.604 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1cccnc1-n1cnc(Cl)n1)N(C(=O)c1ccccc1N)CC2 963135941 DISISVZZVFKXMP-NRFANRHFSA-N 490.951 3.703 0 1 JHAF COc1cc2c(cc1OC)[C@@H](c1cccc(OCCC(=O)O)c1)N(C(=O)c1ccccc1N)CC2 963145160 WQCSKLXXECEZEB-AREMUKBSSA-N 476.529 3.927 0 1 JHAF Cn1cc(C(=O)Oc2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)cn1 963168092 FTBJSCWTYCAXNC-OALUTQOASA-N 479.842 4.000 0 1 JHAF Cc1ccc2c(c1)C(=O)[C@H]([C@H]1N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)O2 963175224 BFGQPNMOUKIZTO-XIRDDKMYSA-N 453.800 3.725 0 1 JHAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(Cl)cnc32)cc1NC1CCOCC1 1772589358 JAQYDQCQHOTAQK-LJQANCHMSA-N 475.952 3.504 0 1 JHAF COc1ccc(/C=C2\CCn3c2nc2cc(NCCCN4CCOCC4)c(F)cc2c3=O)cc1 1772609629 WZQOURAJJIKXHS-XDJHFCHBSA-N 464.541 3.623 0 1 JHAF Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCNCC3)cn2)ncc1F 1772643117 AMPDZRFNHCTPTF-UHFFFAOYSA-N 454.579 3.950 0 1 JHAF Cc1ccc(C(=O)N[C@@H](CC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1N 1857545376 FNFFGFDJILZSOU-QHCPKHFHSA-N 488.592 3.569 0 1 JHAF COc1ccc(/C=C/c2nc3cc(Cl)ccc3c(=NCCCN3CCN(C)CC3)[nH]2)cc1 1857596258 CWCIMNBVAIVTPS-IZZDOVSWSA-N 452.002 3.934 0 1 JHAF COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(CCO)nn4)c3CC[C@H]21 1857645074 GTMKLRXGTBWVSQ-GDKKVTFASA-N 482.625 3.758 0 1 JHAF CC(C)C[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](F)C[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911583740 QVTPZWUJXJDSML-ZTCOLXNVSA-N 483.632 3.540 0 1 JHAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@@H]1O 2356448301 YDHNCONKYVFBDS-YEYQFSMMSA-N 455.624 3.753 0 1 JHAF O=C(O)CCCC=CC[C@H]1[C@H](C=CC2(COc3cccc(Cl)c3)OCCO2)[C@@H](O)C[C@H]1O 2356543440 RWTBSBMVEFAIJX-KJJMTIBFSA-N 466.958 3.577 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61925883 PTWPIWYLWLMCSU-SANMLTNESA-N 462.571 3.705 0 3 JHAF COc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O 13609704 LUSVRJUVWGOGKU-QHCPKHFHSA-N 459.521 3.881 0 1 JHAF CCN(CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C)[nH]1 13746794 ZNUAJMJDLWCJRT-RTWAWAEBSA-N 496.612 3.764 0 1 JHAF O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1 13778927 SDXABMONOFZDJM-RUZDIDTESA-N 483.399 3.597 0 1 JHAF CC(C)(N)CNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28332140 RDISDCOXVWGLGR-QFIPXVFZSA-N 453.583 3.953 0 1 JHAF COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@]4(C)CCC(C)(C)[C@H](O)O4)c3O)NC(=O)[C@@H]2OC)cc1 35066198 XEODWAJPLQOYPN-PLTVSLNYSA-N 483.561 3.531 0 1 JHAF CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCOC3)cc(C(=O)Nc3nccs3)c2)cc1 38563508 UQHVRVYGEAIGAH-INIZCTEOSA-N 460.533 3.759 0 1 JHAF Cc1cc(-c2ncn(CC3CCC(C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1 58661063 PBYUEXSDWHTFAM-UHFFFAOYSA-N 451.502 3.609 0 1 JHAF in-vitro COCCCNc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143219 RYGPEIKDCGKPKF-VQIMIIECSA-N 472.586 3.926 0 1 JHAF C[C@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)[C@H](O)c1ccccc1 82196786 NSGOGODCCGCHFL-VIRINCGLSA-N 476.573 3.750 0 1 JHAF CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CCN(C3CCOCC3)C2)CC1 84567182 XKSUFUUEUFNEJX-UHFFFAOYSA-N 487.666 3.637 0 1 JHAF COc1ccc(C(=O)Nc2cccc(NC(=O)NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1 84758622 YHEHQJDDUUNMSZ-UHFFFAOYSA-N 479.489 3.935 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C)C[C@H]1C 95692042 PXVIPBIFKVRXRA-DGGJZMOXSA-N 457.546 3.514 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95795615 KAFASZWAMYRSHN-ARNLJNQMSA-N 463.484 3.835 0 1 JHAF CCCc1nccn1[C@@H](CC(=O)OCC)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 96888390 RSRONESPATYYDM-IZFXNUPESA-N 458.555 3.792 0 1 JHAF CC(C)(C(=O)N[C@H](C(=O)NCCN)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 103235182 HHRSDRPDFNUAPK-KRWDZBQOSA-N 475.433 3.934 0 1 JHAF CC[C@@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN)C1=O)c1ccccc1 118692433 WICUPIKXMHXENI-NYDSKATKSA-N 491.463 3.825 0 1 JHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CCC(F)(F)F)cc2[C@H]1Cc1ccccc1 143484367 XSCRFCULFYNJDN-RTWAWAEBSA-N 456.530 3.537 0 1 JHAF CSc1ccccc1N1CCN(CCCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1 169310368 IFTMFIBUNJIWBY-VWLOTQADSA-N 494.705 3.920 0 1 JHAF COc1ccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1 169354641 ZYEFPZVKGCDVEY-OASJLCFRSA-N 452.570 3.960 0 1 JHAF CC(C)(C)OC(=O)N1CCC(c2cc3cc(C4=CCN(S(C)(=O)=O)CC4)ncc3o2)CC1 204933930 CZPCSTRPNNNCOR-UHFFFAOYSA-N 461.584 3.991 0 1 JHAF Cc1sc2ncnc(Nc3cn[nH]c3C(=O)Nc3ccc(CN4CCOCC4)cc3)c2c1C 205806423 VXGBFWNTVZKGOT-UHFFFAOYSA-N 463.567 3.859 0 1 JHAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc(CO)cc3)[nH]c12 586895549 MGHRNJVJUJADDB-UHFFFAOYSA-N 466.480 3.694 0 1 JHAF COC(=O)c1cccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587108110 HHKMXKDNKFNQEZ-OAHLLOKOSA-N 453.442 3.894 0 1 JHAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587185206 ZGFMTKMJADCXLV-LBPRGKRZSA-N 495.264 3.704 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3CN(C(=O)OC)[C@@H](C(=O)OCC)C[C@H]3C1)CC2=O 587482741 CKQYFGCRWWFDCX-SRWLNQKFSA-N 459.539 3.869 0 1 JHAF Cn1cc(I)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587572788 WUAGIZJTVOCGGW-DNVCBOLYSA-N 462.243 3.607 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)CCC(=O)O)(c2ccc(F)cc2F)N1 587725455 PXHJIPXPWDAXNY-WSVYEEACSA-N 485.300 3.625 0 1 JHAF CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758896 DRQBLCHTYCGXAL-NPMABZOXSA-N 489.341 3.567 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C2CCCC2)(C2C(=O)OC(C)(C)OC2=O)N1 587834778 STKZJMBMJPRCST-WSVYEEACSA-N 454.336 3.960 0 1 JHAF CC1=C[C@]2(CC(=O)N1CCC(=O)O)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961772255 CENGRPYDRRJYHK-VWLOTQADSA-N 455.555 3.644 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170713 AMBDVLIOPZRMLG-BTYIYWSLSA-N 469.843 3.642 0 1 JHAF Cc1cc2c(cc1O)[C@@]1(CN(C(=O)OC(C)(C)C)Cc3ccc(Cl)cc31)N[C@H](C(=O)O)C2 963472266 PPFUUOJDOHIZCN-CYFREDJKSA-N 458.942 3.947 0 1 JHAF CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1 1857567802 AUUAQVXOSSGYPF-UHFFFAOYSA-N 471.442 3.961 0 1 JHAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(S(=O)(=O)c2ccccc2)CC[C@@]1(C)O 2356288471 DZVXMSHOFZLQQN-TUNNFDKTSA-N 450.626 3.556 0 1 JHAF CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 2356794692 IBEWILVEASXVCN-XEOFYDPWSA-N 490.725 3.910 0 1 JHAF CO[C@]12C[C@@H]3c4c(O)cccc4[C@H](O)C[C@@H]3[C@@H]3CC[C@](O)([C@H](C)[C@H]([C@@H]4OC(=O)C(C)=C4C)O1)[C@]32C 2356804077 AANVIZIEDAFIIC-YPQUEWFSSA-N 484.589 3.720 0 1 JHAF COc1ccc2c(c1)CCCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 201473308 MDNZZXLYOGSSJS-HNNXBMFYSA-N 455.001 3.790 0 3 JHAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 765348 NCECHIQTIXJXGG-QFIPXVFZSA-N 455.599 3.776 0 1 JHAF CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(OP(=O)(O)O)c1 6718133 PKYLTOJBBHOYBN-VQTJNVASSA-N 467.405 3.810 0 1 JHAF O=c1ccc(-n2cnc3ccccc32)nn1CCCCN1CCN(c2ccccc2Cl)CC1 13475435 MFIVWQCUICGTSI-UHFFFAOYSA-N 462.985 3.838 0 1 JHAF O=c1[nH]ccc2c(OC[C@@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc12 22934116 AFNCJMSWYZEURT-DEOSSOPVSA-N 469.585 3.675 0 1 JHAF Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2ccco2)Cc2nccn2C)cc1 26718511 YNCQXYUROVMBNS-UHFFFAOYSA-N 464.547 3.965 0 1 JHAF Cc1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 29395019 LCJFXGJVEJVLLZ-FQEVSTJZSA-N 465.577 3.791 0 1 JHAF CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(N)cc(C(F)(F)F)c1 38336491 WUKMKDNVSITAED-VXKWHMMOSA-N 494.558 3.669 0 1 JHAF COc1cc(C(=O)c2c(N)sc3c2CCN(C(=S)NC(C)(C)C)C3)cc(OC)c1OC 40429581 SZQOPTVMRYYCPF-UHFFFAOYSA-N 463.625 3.618 0 1 JHAF NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)C4CCCC4)cc2CC3)cc1 49036405 DYWJQCINNODPCV-UHFFFAOYSA-N 463.563 3.762 0 1 JHAF CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC 53230185 QZCXPYDDDPIWCD-GJZGRUSLSA-N 495.538 3.635 0 1 JHAF CC(=O)NCCNc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2cccc(C)c2)n1 82147591 IWGFEFKWWHLVFF-UHFFFAOYSA-N 471.483 3.949 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC 82197732 YPCPUDAFTLCCKL-BEWHIGACSA-N 494.632 3.948 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 82214411 FQSSPVQSXNAJDU-GJYBCHMGSA-N 496.604 3.524 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C 95689207 ZQKSOPNYGIRHEN-OUDXUNEISA-N 467.610 3.694 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(C(=O)C2CCCCC2)C1 95867696 WMEDZRPLZKJLHD-RUZDIDTESA-N 488.632 3.791 0 1 JHAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(-c4ccccc4)cc2)[C@@H]3CO)c1 95874050 FVKYALVSVINUSV-OZNIXHKMSA-N 492.641 3.976 0 1 JHAF O=C(C[C@@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95905390 AMSDDGJTSNTYIX-GSDHBNRESA-N 490.531 3.739 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNCC34CC4)cc2)n1 205161465 CNIVKZGESGWRFV-GHTZIAJQSA-N 450.587 3.569 0 1 JHAF CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1 238782145 KLMMDOWRUHAJIA-VGEMKEAXSA-N 452.547 3.746 0 1 JHAF Cc1c(C)n(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)n(C(=O)c2ccccc2)c1=O 299829035 YSBXANFXOUHQRT-UHFFFAOYSA-N 475.589 3.618 0 1 JHAF CO[C@@H]1C=C[C@H]2C=CN(S(=O)(=O)c3ccc(Cl)cc3OCC3CCN(C)CC3)[C@@H]2C1 299870345 UCDQHDDXWKWSOW-DFQSSKMNSA-N 453.004 3.538 0 1 JHAF in-vivo O=C(O)c1ccc(F)c(-c2ccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c(F)c2)c1 587138444 JAKVLFBPAJTRMR-UHFFFAOYSA-N 499.495 3.894 0 1 JHAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)C(=O)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587412275 MSJOLAKPDRPCMR-OZXSUGGESA-N 477.469 3.569 0 1 JHAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582096 NWXINLAIACJKPC-GJZUVCINSA-N 455.470 3.537 0 1 JHAF COc1cc(CC(=O)O)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587595340 RGKBSUORCGNOJJ-WIOPSUGQSA-N 450.443 3.914 0 1 JHAF O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661267 MWGYHKOEJAQEIP-IBGZPJMESA-N 491.544 3.944 0 1 JHAF CCN(CC)c1ccc(-c2nn(-c3nnc(Cl)cc3C(=O)O)c(=O)c3ccccc23)c(O)c1 587665776 QCMKVTFURBVZRV-UHFFFAOYSA-N 465.897 3.746 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(c2ccc(I)cc2)N1 587738713 QGUHVCKQSTUAGE-DYZYQPBXSA-N 476.127 3.963 0 1 JHAF C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(C)C[C@@H]1NC(=O)[C@H]2CCCC[C@H]2N1 618013556 QUCBZMIVOCXREK-JWRIFHQMSA-N 452.624 3.701 0 1 JHAF CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)OC(=O)NC4(C)C)cc2CS1(=O)=O 653850659 AIOXFJJODLAAIZ-UHFFFAOYSA-N 476.986 3.539 0 1 JHAF CCOC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OCC)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962645969 TZEYEHUTUYKBAX-UKWMHNODSA-N 462.590 3.781 0 1 JHAF CCN(CC)C(=O)COc1ccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962646966 TXTVRDFZTLAYHP-SQHAQQRYSA-N 461.562 3.670 0 1 JHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CC(C)C)c1c[nH]c(C(=O)NCCCn2ccnc2)c1 963609216 MVXOXHWQIMRGSC-XHCCPWGMSA-N 479.625 3.872 0 1 JHAF CCOC(=O)[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963797511 YVDFZEVGJSSKER-CMJOXMDJSA-N 464.518 3.693 0 1 JHAF C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3F)c3ccc(F)cc3F)n(C)c2c1 1857591225 FJVGKCXJWSUWAM-CYBMUJFWSA-N 487.453 3.525 0 1 JHAF COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC(C)C)c1 1857637810 KXBREHXIKYPCJV-NSHDSACASA-N 456.326 3.961 0 1 JHAF O=S(=O)(Nc1ccc([C@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1cccc(F)c1 1857745938 QORRHTANWGRWAQ-OAQYLSRUSA-N 475.592 3.701 0 1 JHAF O=C(Cc1ccccc1)N1N=C(c2cccc(NC(=O)C(F)(F)F)c2)C[C@]1(O)C(F)(F)F 1857752528 YMJMHVKSZUEYOM-SFHVURJKSA-N 459.346 3.617 0 1 JHAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC2CCCCC2)C(C(=O)O)=C3C1 2356372591 INRBATQWVDNIJF-QDPLCFSFSA-N 457.615 3.648 0 1 JHAF CC(=O)N1C[C@H](Cc2cc(O)c3c(c2)OCO3)N(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1 2356830026 JDHFJTGFKAYMMX-ZEQRLZLVSA-N 472.541 3.648 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(CC2CCCCC2)C1=O 61921187 CEIAZAFITYLATJ-QTDDQOEGSA-N 491.554 3.912 0 3 JHAF CC(C)[C@@H](C(=O)NCCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2138666 NABXCDFZKCJLHA-NEKDWFFYSA-N 472.589 3.977 0 1 JHAF biogenic CCCCO[C@@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cccnc2SC)C1 4209557 RKLVJFUOAXJKAM-GGAORHGYSA-N 484.666 3.846 0 1 JHAF O=C(Cc1ccc(F)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccc(Cl)cc4)c3n2)CC1 8612506 WVHIEKFWXHLROF-UHFFFAOYSA-N 480.931 3.716 0 1 JHAF CCN(CC)CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc21 13672769 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CCN(CC)S(=O)(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1 586935805 GPWGZVWAZANMIK-HXUWFJFHSA-N 499.058 3.922 0 1 JHAF CC1=C(c2ccc3[nH]c(-c4ccc(NS(=O)(=O)C(F)(F)F)c(C)c4)nc3c2)NNC(=O)C1 587123740 GWHHVWCWAPWCFA-UHFFFAOYSA-N 465.457 3.555 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342671 GJRQYIHICGRZKF-PIBDYAPNSA-N 471.481 3.671 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](O)[C@H](c1ccccc1)[C@H]1C(=O)Oc3ccccc3C1=O)O2 587409623 SBMISHNWQSAWLV-JGLQIHMMSA-N 471.509 3.864 0 1 JHAF CCOC(=O)[C@H]1CN(Cc2ccccc2)CC(F)(F)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587424862 WPZJYAKOEQMHJH-MPCDZSKCSA-N 457.473 3.512 0 1 JHAF COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccccc5)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O 587437653 IORVSBAWXSRBLG-IDISGSTGSA-N 494.551 3.518 0 1 JHAF COC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805217 SMLUHUQLFSZMPZ-AMXDTQDGSA-N 459.315 3.980 0 1 JHAF CC(C)(C)OC(=O)N1CCO[C@H]([C@@]2(C3CC3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)C1 962710511 LSYXDHNRADVYCA-FGSXEWAUSA-N 488.478 3.685 0 1 JHAF COc1ccc([C@@H]2Oc3ccc(C)cc3[C@]3(C2=O)c2ccsc2CCN3C(N)=O)c(OC)c1 962715187 QVTLLRARWFUWDK-DHLKQENFSA-N 464.543 3.957 0 1 JHAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccc1OCC(=O)Nc1ccc(C)cc1 962910984 XYUYSOOQPNALNP-NBGIEHNGSA-N 464.493 3.849 0 1 JHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CC(=O)O[C@@H](C)C2 962988187 FUBYFIWRRYWHDI-IVCQMTBJSA-N 471.937 3.936 0 1 JHAF CNC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963062090 GTPCAISVCFPTRF-AWRGLXIESA-N 493.560 3.614 0 1 JHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 963229426 KWBHYHPEYPQHOS-AOYPEHQESA-N 458.539 3.551 0 1 JHAF C[C@H]1CN(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)C[C@@H](C)O1 1772581142 LCIXIHWUYRZTTE-XVTZWQNCSA-N 464.541 3.547 0 1 JHAF NC(=O)c1cc(-c2[nH]c3cc(C(=O)NCc4ccccc4)ccc3c(=O)c2O)ccc1N1CCCCC1 1772582213 VYNPGCZPSZTZMT-UHFFFAOYSA-N 496.567 3.920 0 1 JHAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NCc1ccccc1[C@@H](O)[C@H](C)O 1772631049 HQHDXZSLJFVDOB-FYSMJZIKSA-N 481.499 3.844 0 1 JHAF CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCc1ccccc1 1857535800 SVSTVNXTRFJTAJ-UHFFFAOYSA-N 457.415 3.919 0 1 JHAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCNc2cccc(Cl)c2C)[C@H]1NC(C)=O 1857644521 CKJBNRWGRSJZLD-YTFSRNRJSA-N 466.022 3.902 0 1 JHAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@H](O)CCC[C@@H](C)CC=C[C@H]3[C@@H]1O 1857743220 LXQIGOPEYPYPQE-MDRUZBMKSA-N 481.633 3.860 0 1 JHAF CCOc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)ccc1N1CCN(C)CC1 1911579731 WPFRGXZRXVEFTK-UHFFFAOYSA-N 459.554 3.704 0 1 JHAF COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cccnc4)o3)C[C@@H]2C(C)C)CC1 2356306191 GVLJJJFTUVBKIB-KMDXXIMOSA-N 453.631 3.793 0 1 JHAF O=C(N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccccc4)n3)CO[C@H]12)c1ccc(C(F)(F)F)cc1 2356311106 LBQWAMQWASNTRU-XRXFAXGQSA-N 470.451 3.539 0 1 JHAF COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 776676 HXLGDSFRMITROD-BJKOFHAPSA-N 493.604 3.745 0 1 JHAF CNC(=O)Nc1cccc(-c2cccc(S(=O)(=O)N[C@@H](CC(=O)O)c3ccccc3)c2)c1 13436726 WUBROTDPHWFPNM-NRFANRHFSA-N 453.520 3.599 0 1 JHAF COc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cnc4ccccc4c1)C(=O)N3CC2 13835635 FWASIVSJUXGFFC-SANMLTNESA-N 462.509 3.740 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2 22930664 YMYZKGIHGMHZDL-WCABUNDNSA-N 463.578 3.536 0 1 JHAF COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NC(=O)C(F)(F)F)c1cc(=O)c(SC)ccc12 27710993 LGXYWOGHDYYUKI-ZSZQSSIHSA-N 471.497 3.610 0 1 JHAF CCCc1nc2cc(OC[C@@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1 28086698 XHXNSZPLBKLXJR-NRFANRHFSA-N 496.677 3.862 0 1 JHAF Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CCCCN)C(=O)O)CCCC3)cc2)c1 28220830 RPESMZJIWPCFTA-XMMPIXPASA-N 495.620 3.875 0 1 JHAF CC(C)Cn1c(=O)n(CN(C(C)C)C(C)C)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21 29571093 LWTTWPIATODIHR-UHFFFAOYSA-N 490.446 3.972 0 1 JHAF COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1 45227849 AIMWEXZDOWGNME-HSZRJFAPSA-N 496.608 3.714 0 1 JHAF C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1 72316165 PRTPANUTPYMUDM-UHFFFAOYSA-N 477.912 3.887 0 1 JHAF O=C(Nc1cccc(Cl)c1)c1cccnc1NC[C@@H]1CN(Cc2ccc(F)cc2)C(=O)CO1 73163191 VLYROVXZZUXRDW-HXUWFJFHSA-N 468.916 3.966 0 1 JHAF COc1cc(-c2nc3c(NCC4CC4)ncnc3n2CCCCOC(=O)C(F)(F)F)ccc1O 82180236 GYJFRJOPWOJYGE-UHFFFAOYSA-N 479.459 3.915 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1ccc(OCC)cc1 82214422 KCDBFWDJAFTOSB-HTBOXMNVSA-N 480.605 3.905 0 1 JHAF COc1cc(N[C@@H](C)CCCNC(=O)NCCC[C@@H](N)C(=O)O)c2nc(C(C)(C)C)ccc2c1 84636055 KHIONPYJXQAOLB-QFBILLFUSA-N 473.618 3.613 0 1 JHAF CCN(CC)c1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 95580277 ZRCFZNHSUQOKDN-ZDUSSCGKSA-N 490.523 3.877 0 1 JHAF CCCN(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95716090 WRHFXLCLBRMKRM-NMMYMHLASA-N 460.640 3.772 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95888767 OPCFEBKPVRKUOI-IMFGXOCKSA-N 473.913 3.839 0 1 JHAF O=C(NC[C@H]1CN(c2ccc(N3CCCCC3=O)cc2)C(=O)O1)c1ccc(Br)s1 113086238 KBRZZTZXVQVSKY-HNNXBMFYSA-N 478.368 3.783 0 1 JHAF O=C(O)c1coc(CN2CCC(CNC(=O)c3n[nH]c4ccc(-c5cccc(F)c5F)cc34)CC2)n1 220819683 XXAOHCUJHCJTGG-UHFFFAOYSA-N 495.486 3.836 0 1 JHAF COc1ccccc1[C@@H]1[C@@H]2C(=O)C(C)(C)CO[C@]2(O)C(=O)N1c1ccc(-c2ccsc2)cn1 261131697 LHTPNMKBQSMAPX-OTPAQWSUSA-N 464.543 3.837 0 1 JHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(Cl)cc(Br)c2[nH]1 587227009 HJRZKFQFHHXIJV-UHFFFAOYSA-N 451.708 3.521 0 1 JHAF CS(=O)(=O)C[C@@]1(c2cncc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587531087 IGRMZKYWJVXOSM-HXUWFJFHSA-N 450.354 3.628 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578463 QSHDLSZGDRCMGK-HOFKKMOUSA-N 471.465 3.873 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)nc1 587661705 RZBDBWNBCHFVQR-UHFFFAOYSA-N 452.511 3.617 0 1 JHAF COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587767139 IPTGMHCMMQASIM-BFKBOQTRSA-N 457.340 3.500 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809354 PVBITIAMMXMROK-XMHCIUCPSA-N 464.331 3.897 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2ccc(S(N)(=O)=O)cc2)N1 587838028 ASQKETGKSWELMZ-MPBGBICISA-N 464.360 3.650 0 1 JHAF O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1Cl 653819685 RSGNLFDKUXBMRT-QFIPXVFZSA-N 486.977 3.835 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](CC2OCCO2)(c2ccc(Cl)nc2)N1 962919450 KFFRMMAWTOETER-SQJMNOBHSA-N 482.920 3.838 0 1 JHAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1c1occc1C(=O)O 963064180 JWYPTBGDQSBIQE-ABSDTBQOSA-N 470.478 3.546 0 1 JHAF COc1cc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc(OC)c1O 1772658083 QQEHSTCDODGLOS-MHWRWJLKSA-N 468.529 3.566 0 1 JHAF O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2)CC1 1857563795 UOQUWTVSXPYAOD-UHFFFAOYSA-N 462.015 3.867 0 1 JHAF O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1 1857772348 IOHHOMLODRFJGK-KRWDZBQOSA-N 461.337 3.616 0 1 JHAF C[C@H](CCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356345418 QHLYWGFFZVVDPY-RKMCWQTBSA-N 491.581 3.770 0 1 JHAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCC(Cc2ccccc2)CC1)c1cccs1 2356482687 ROKRHGAQIAKBKT-SMIHKQSGSA-N 473.708 3.692 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NCc2ccccc2F)C[C@H]1O 2356525075 IOIXXSSZRHSLRS-JFJDKTSWSA-N 475.486 3.992 0 1 JHAF Cc1noc(C)c1CN1CCN2C=C(C(=O)Nc3cccc(Cc4ccccc4)c3)OC2=NC1=O 205219769 CTUDLTFVTAQMJX-UHFFFAOYSA-N 471.517 3.986 0 3 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccc(OC)c(OC)c1)C(C)=O)CC(C)(C)O2 771254 NGYYSIROUPLFQL-GMAHTHKFSA-N 498.620 3.898 0 1 JHAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCCN1CCCC1=O 4310685 UHLGYSVWKHODAR-ZEQRLZLVSA-N 459.587 3.846 0 1 JHAF COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)CC3(CC(=O)O)CCCC3)n(C)n2)cc1 8635366 WAWOFWVKQDKCEK-XJUOHMSHSA-N 494.636 3.815 0 1 JHAF biogenic O=c1c2[nH]c(-c3ccccc3)cc2nc(O)n1CCCN1CCN(c2ccccc2Cl)CC1 13641880 BBFNPCMDEDNDOL-UHFFFAOYSA-N 463.969 3.963 0 1 JHAF COC(=O)C[C@]1(C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1 13799274 HRMHANGEGOZDTQ-MHZLTWQESA-N 486.528 3.711 0 1 JHAF Cc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 13815783 JGJJUDPFPXBWNF-UHFFFAOYSA-N 455.901 3.788 0 1 JHAF Brc1cccc(Nc2ncnc3cc4c(cnn4CCN4CCOCC4)cc23)c1 21289239 ZNHHYTFVIUDETO-UHFFFAOYSA-N 453.344 3.818 0 1 JHAF Cc1c(OCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 33718903 SJDWZINYOUKNJF-OAQYLSRUSA-N 481.570 3.862 0 1 JHAF biogenic CN(c1ccc([N+]#N)cc1)[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 36215826 YWQHZAFCJGFSEL-MSEJXGMSSA-O 459.570 3.946 0 1 JHAF CCOC(=O)/C=C1\[C@H]2CC=CC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40487307 KAPPETJSQKFLTM-CKOLWVQMSA-N 455.518 3.905 0 1 JHAF CN(CCCCOc1cccc(Br)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 49013668 DYBGUUNVWVQPKR-QFIPXVFZSA-N 495.368 3.998 0 1 JHAF Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)c(=O)[nH]c1=O 58617271 OQMPUIYQXGGVDT-JSHQEEPJSA-N 468.402 3.700 0 1 JHAF CNC(=O)c1cnc(N2CCC(N3CCN(Cc4ccc(Cl)cc4)C[C@@H]3C)CC2)c(Cl)c1 66076838 IQVJJNWVTJZCFF-KRWDZBQOSA-N 476.452 3.923 0 1 JHAF Cc1ncsc1CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208605 PTHWBEKPPARISA-HXUWFJFHSA-N 477.565 3.784 0 1 JHAF Cn1c(C(=O)NN2C(=O)CCS[C@@H]2c2ccc(F)cc2)cc(Br)c1Br 95558413 SDRHNQIQHBPSMW-MRXNPFEDSA-N 491.180 3.998 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95868307 JAZMVIWKDLKWHZ-RLSLOFABSA-N 482.625 3.826 0 1 JHAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@@H]34)cc2)c1 95873730 DWUAPQSICDSQRL-YIKNKFAXSA-N 471.601 3.751 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2 95889054 VCCKIFFUKDPPSP-SSPYTLHUSA-N 497.567 3.507 0 1 JHAF COc1cc(NC(=O)CSc2ccc(Br)cc2)c(C2=NCCO2)cc1OC 96283164 ATBQUQRHVXYKAV-UHFFFAOYSA-N 451.342 3.974 0 1 JHAF CC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(c2nnn[nH]2)(C4)C3)C[C@H]1COc1ccc(C(F)(F)F)cn1 100066303 JIPIIKUPMSVLEL-BEFTYDPNSA-N 490.530 3.623 0 1 JHAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)/C=C/c1cnn(C)c1)CC2 143802913 VQWBWUATPCVVNB-WEVVVXLNSA-N 463.509 3.850 0 1 JHAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2N2CCOCC2)n[nH]1 220784296 QLSGDDUGCZSPIA-UHFFFAOYSA-N 470.577 3.817 0 1 JHAF O=S(=O)(Cc1cc(Cl)cc(Cl)c1)Nc1ncc(S(=O)(=O)C2CCCC2)cc1O 222848521 SHNWFXXLVYINAD-UHFFFAOYSA-N 465.380 3.752 0 1 JHAF CCOC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](O)[C@H]2S1 253664541 KLQUNDOIRWHEPS-GUDBEXGGSA-N 486.586 3.801 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC(F)F)ncc3Cl)C2)cc1 261133557 LQRMJCOJUYVVGK-SUMWQHHRSA-N 453.921 3.686 0 1 JHAF COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2Cl)ccc1-n1cnc(C)n1 299833519 PKZWBBLJGMOPBL-UHFFFAOYSA-N 464.917 3.510 0 1 JHAF O=C1NC2(C(=O)N1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1-c1ccccc12 299852798 XQBCKMANTYFHKX-UHFFFAOYSA-N 469.316 3.614 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 299877591 HOFRSBNTGJWZCD-NHRVCYDISA-N 490.984 3.981 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2c1 586954001 XGRSJJWEJAZAFJ-UHFFFAOYSA-N 491.620 3.566 0 1 JHAF COC(=O)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587108448 MXEUJJLDEGYWLA-MRXNPFEDSA-N 453.442 3.894 0 1 JHAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)cc(Br)cc2[nH]1 587180072 KQKYRQVBTOMBND-UHFFFAOYSA-N 481.475 3.682 0 1 JHAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587184393 RSGMDLGDPQYPED-GFCCVEGCSA-N 486.107 3.871 0 1 JHAF CCOc1ccc(-c2nn(-c3ncc(F)c(N4CCOCC4)n3)c(=O)c3ccccc23)cc1OCC 587668609 ATBXPJGQWSMFPU-UHFFFAOYSA-N 491.523 3.616 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nn(C)cc2I)N1 587733821 PMVNPCHZMSNDNU-AYVTZFPOSA-N 464.120 3.724 0 1 JHAF COC(=O)C[C@]1(c2cccc(OC)c2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809455 TUQHCTAQTOINEZ-LAJNKCICSA-N 452.320 3.946 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCSCC3)nc3ccccn3c2=O)N1 587855854 KGUVBGKVLOLENQ-ZUOKHONESA-N 489.414 3.773 0 1 JHAF COc1cccc([C@@]2(c3c[nH]c(C(=O)NCc4ccco4)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962922135 OZAHVBMHXJDOFG-IGKIAQTJSA-N 489.503 3.576 0 1 JHAF Cc1cc([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)no1 963070728 VZNACQPOHRMDNZ-XFAGBWLFSA-N 455.511 3.725 0 1 JHAF COc1ccc2c(c1OC)[C@](C)(c1cccnc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963776496 NJWKVYSSRAMOHY-MHZLTWQESA-N 471.513 3.817 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1C 1772654774 RGQFDYXDPLTLRY-UHFFFAOYSA-N 472.471 3.787 0 1 JHAF CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3[nH]c(=N)sc3CCC(C)C)cn2C)cn1C 1857591153 UBXVJSRRATVDBR-UHFFFAOYSA-N 486.598 3.503 0 1 JHAF Cc1ccc(CNC(=O)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc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c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 2356748017 OORFPILQOBILTB-RBZFPXEDSA-N 452.503 3.672 0 1 JHAF COc1c(OCCCO)c(Cc2cc[nH]c2)c2c(c1OCCCO)C(=O)C[C@H](c1ccc(O)cc1)O2 2356840099 DCXRDTBXVKROOK-JOCHJYFZSA-N 497.544 3.549 0 1 JHAF CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)O[C@](c1ccccc1)(c1nnn[nH]1)O2 3788734 LAFTWALQBXCEDG-RUZDIDTESA-N 453.506 3.926 0 1 JHAF CC[C@@H](C(=O)Nc1ccccc1C(=O)OC)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O 8593463 ONLNGTBEOKXIAJ-NRFANRHFSA-N 473.533 3.884 0 1 JHAF CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CCl)O1 26256687 WWDZEXIJJNQHFV-WMURQFPXSA-N 452.950 3.665 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C=CC[C@@H]1O 27518893 AENNKGPSWPTNCT-JMTTVTNBSA-N 494.632 3.538 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCc1cccc(OC)c1OC 82214410 ATEGWFYKFGGQCJ-OFGUDUBLSA-N 496.604 3.524 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95662348 JOLNEHFVMQQSOB-HHJKRLRDSA-N 486.657 3.967 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)NC[C@H]1C 95687468 XXRTVYZBLVRFRW-ZCCHDVMBSA-N 476.524 3.702 0 1 JHAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](C2)[C@@H](c2ccc(-c4ccc(C)cc4)cc2)[C@@H]3CO)cc1 95871599 ANRYGWSWUCDGPA-CMTIAEDTSA-N 471.557 3.874 0 1 JHAF CCN(c1cc(-c2cnn(C)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 98185553 FDMCELZFEOVORK-UHFFFAOYSA-N 477.609 3.636 0 1 JHAF Cc1ccccc1N1CCN(CCC[C@H]2C(=O)c3ccccc3N(CCCN(C)C)C2=O)CC1 169319133 YPPQFRWTNGUEMW-DEOSSOPVSA-N 462.638 3.695 0 1 JHAF COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)c4ccccc4)[C@H](C2)N3C)cc(OC)c1OC 169369411 PLZLLRPGNBZDSI-RMWJPNITSA-N 481.545 3.730 0 1 JHAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2(O)CCOCC2)[nH]c1C 219046860 KIBIWGKUVJNFQK-UHFFFAOYSA-N 456.546 3.803 0 1 JHAF CCOC(=O)c1cc(CC)nc(-c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)c1 221407119 BUSZXJMWBBNTCJ-QGZVFWFLSA-N 476.581 3.598 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@H]2CC[C@@](C)(c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 221546270 VEZLUSRLXUYTBA-DVECYGJZSA-N 486.494 3.911 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1 299876789 GGXVIUPWVLGNIK-HYZYYIOASA-N 489.572 3.711 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)cc1 299886345 XAMBICYKYXVATJ-WSDFULDFSA-N 478.633 3.939 0 1 JHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(F)c(Br)cc3[nH]2)cc1 586947041 RKFIPQDFDNDSLJ-GFCCVEGCSA-N 454.321 3.589 0 1 JHAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4cccc(I)c4[nH]3)n2)cc1 587111300 DQQTXDWACBJOGW-UHFFFAOYSA-N 470.196 3.888 0 1 JHAF NS(=O)(=O)c1cccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c12 587165646 HPYKCUAMWKINSN-UHFFFAOYSA-N 462.510 3.687 0 1 JHAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587182871 TVQCPTISAYXXIV-MRVPVSSYSA-N 484.241 3.575 0 1 JHAF CCc1ccc2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2CC(=O)O 587341724 XIBCFHZYFHMIJO-JYFHCDHNSA-N 461.445 3.779 0 1 JHAF C[C@]1(c2cccc(N3C[C@H](C(=O)O)CC3=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582156 KIFOWYAKAYWCAP-MSRSRUENSA-N 459.454 3.707 0 1 JHAF Cc1nn(C)cc1C(=O)C[C@@]1(c2cn(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759975 WETOACIVAZKBPJ-YTEVENLXSA-N 474.378 3.723 0 1 JHAF CCOC(=O)[C@]1(c2c(F)cccc2Br)N[C@H](C)Cc2c(OC)ccc(OC)c21 963614624 XOHCUPBYKCBMBU-GTJPDFRWSA-N 452.320 3.946 0 1 JHAF CN1C(=O)CC[C@@H]1c1cc2[nH]c(-c3cnccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1 1772640691 SWHHKLQQVAMTGD-HXUWFJFHSA-N 463.519 3.509 0 1 JHAF CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)/C=C/c2ccccc2)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 1857533760 WVYPBVOSAZSUAV-JBJIZDRNSA-N 489.616 3.920 0 1 JHAF FC(F)(F)c1cc(-c2nc(-c3cccnc3)cc(N3CCC(N4CCOCC4)CC3)n2)ccn1 1857620298 WKIPNODTCGWTSE-UHFFFAOYSA-N 470.499 3.920 0 1 JHAF CN1CCC(Cn2nc(-c3ccc4cc(OCC(C)(C)O)ccc4c3)c3c(N)ncnc32)CC1 1857621429 RXTBOWBIOOJHHA-UHFFFAOYSA-N 460.582 3.720 0 1 JHAF COc1ccc(C[C@@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1OC 1857645616 QLEAKWMSMDXMTC-CQSZACIVSA-N 450.329 3.975 0 1 JHAF CCNC(=O)N1CCc2c(Br)c3c(c(OC)c2[C@H]1c1ccc(OC)cc1)OCO3 1857646967 WJMSRXUGSYQFLQ-QGZVFWFLSA-N 463.328 3.872 0 1 JHAF NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1 1911580754 XUZAPZXRPBHILS-UHFFFAOYSA-N 479.381 3.605 0 1 JHAF CC[C@H](O)[C@@H]1C[C@H](Cc2ccccc2)C[C@@H]2[C@@H]3C(=CCCN12)OC(=C1OC(=O)C(CO)=C1OC)[C@@H]3C 2356321996 NGTUMELONWMGOS-CCTSOVQOSA-N 495.616 3.681 0 1 JHAF CC1(C)OC(=O)[C@H](O)[C@@H]1O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3Cc4c([nH]c5ccccc45)[C@@]32C)C1=O 2356323075 HSDRIGYXHXQJQM-ALWANBHVSA-N 451.563 3.827 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@](O)([C@@H](C)OC(C)=O)[C@@]12C 2356391573 SNODXXCIXZZWAD-HUYZMBMLSA-N 490.637 3.596 0 1 JHAF CC=C(C)C(=O)O[C@]1(Cc2ccc3c(c2)OCO3)C(=O)OC[C@@H]1Cc1ccc(OC)c(OC)c1 2356473693 NXAKWBMWSGBSNY-SIBVEZHUSA-N 468.502 3.639 0 1 JHAF CC=C(C)C(=O)O[C@@H]1c2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)OC[C@@H]12)OCO3 2356516733 HNLUKMPUUDEEQB-TXCSNJEZSA-N 496.512 3.926 0 1 JHAF CCCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@H](C)CC 2356747652 MNMSMIKFGDRZDJ-ILEMEEANSA-N 472.589 3.695 0 1 JHAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)C2=C(CC[C@@H]1C)C(C)(C)[C@@H](O)C[C@H]2O 2356854279 RNHORZSLRSRSDB-FGFYRLLUSA-N 455.647 3.884 0 1 JHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cc(OC)cc(OC)c3)c21 2928088 WATCLSAKZOSLKD-UHFFFAOYSA-N 469.357 3.566 0 1 JHAF COc1ccc([C@H]2[C@H](C(=O)Nc3cc(C)on3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 3622091 KLAOXAIOYSBWIP-YADHBBJMSA-N 451.479 3.558 0 1 JHAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4205649 AEDLNZRYABFIEC-IRLDBZIGSA-N 490.000 3.916 0 1 JHAF NCCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1 13681013 RKRRCKUQQDVLGU-UHFFFAOYSA-N 481.071 3.895 0 1 JHAF in-vitro CC(=O)O[C@H](CC[C@@]1(C)O[C@@H]1COc1ccc(CCNC(=O)C=C(C)C)cc1)C(C)(C)OC(C)=O 14824257 KKYDPPWGPQTTKD-FKCDAAJZSA-N 489.609 3.901 0 1 JHAF biogenic CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)N2CCN(C)CC2)s1 28827414 YTOWKDLRTMAILU-JXFKEZNVSA-N 493.624 3.504 0 1 JHAF O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnc(O)o2)cc1)Cc1ccccn1 49035781 DNFMCJJMBTYPKK-UHFFFAOYSA-N 456.911 3.882 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)Cc2ccccc2OC)C1 82199447 MIMGPCMJZGEFFE-DQEYMECFSA-N 482.621 3.782 0 1 JHAF C[C@@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207240 RLRZVWQVNLDKRK-CYBMUJFWSA-N 464.419 3.522 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H]1C 95679803 WXKSNCNXBHOXJK-IMWIBFENSA-N 487.641 3.948 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1 95699478 MEUACUQBRHTNBO-HOOSLVGPSA-N 498.599 3.692 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1C(=O)O 95699574 HWGIWWAGVCHGKZ-CEYNDMKZSA-N 493.604 3.699 0 1 JHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95795396 UMFBOOTUKJSJFJ-ARNLJNQMSA-N 463.484 3.835 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95889498 YFXMPMZQZGSNRJ-RRPUWOKSSA-N 480.565 3.628 0 1 JHAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 95901451 LDGCPXKMKGRZSF-RLCNXLTRSA-N 484.980 3.780 0 1 JHAF COc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CCS(C)(=O)=O)CC4)nc12 96169817 GVZKXIQSWFRPKS-UHFFFAOYSA-N 491.617 3.594 0 1 JHAF O=S(=O)(N[C@H]1[C@@H]2CC[C@@H]1Cc1cc(OCCN3CCOCC3)ccc1C2)c1ccc(Cl)s1 101027716 HLOHGSQIYIKVGL-PNCHPQGNSA-N 497.082 3.584 0 1 JHAF CCCCNc1ncc(-c2ccc(NC(=O)C3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1 103242246 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LARAGNMBTFDERD-HSZRJFAPSA-N 487.487 3.880 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587773371 YLYQOVZISQDVHU-JMGHSTIFSA-N 477.330 3.813 0 1 JHAF COc1cccc(NC(=O)COc2ccc([C@@H]3NC[C@@H]4CC(=O)N(C)c5cccc3c54)cc2OC)c1 963015389 AZBGQZZGYPGZTG-JMQGSBJISA-N 487.556 3.864 0 1 JHAF Cc1nn(C)cc1C(=O)[C@@H](C)[C@@]1(c2cn(C)nc2C)c2cccc(Br)c2CCN1C 963269038 DOZLJNQPQPGCDJ-FATZIPQQSA-N 470.415 3.783 0 1 JHAF COc1cc2c(cc1OC)[C@](C)(c1cnn3c1CCC3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772871 BHVJAKOINYGHRT-MUUNZHRXSA-N 484.556 3.859 0 1 JHAF COC(=O)N[C@H]1CC(C)(C)c2ccc(Nc3nc(NC4CC4)c4occc4n3)cc2NC1=O 1772616716 IHKYWLSKEVXVIJ-KRWDZBQOSA-N 450.499 3.885 0 1 JHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc(C(F)(F)F)c2)C[C@@H]1c1ccccc1 1772642455 VQOGVEZOIGABEJ-OAQYLSRUSA-N 466.525 3.920 0 1 JHAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(NC4CC4)nc3)c(O)cc2Br)C1=O 1857556519 HOJJTAZKZQXZSV-BNCCVWRVSA-N 477.340 3.764 0 1 JHAF C[C@H]1NCCc2c1sc(NC(=O)CCN[C@H]1C[C@@H]3CNC[C@@H]3C1)c2-c1nc2cnccc2s1 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3.651 0 1 JHAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NC4CCCC4)O[C@@H](CO)[C@H]2O3)cc1 95899291 MQZMZUQPMMHGMN-YXOQKGKWSA-N 495.576 3.783 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95905853 AEFADZCEQYXFMC-RJGXRXQPSA-N 469.973 3.643 0 1 JHAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3cccnc3OCCO)cc2)o1 169696347 BMKKRIGAYCXIHA-FGZHOGPDSA-N 462.502 3.519 0 1 JHAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNC4CCC(O)CC4)CC3)cc12 226066076 MFMGZBUGOSVXOS-UHFFFAOYSA-N 480.584 3.977 0 1 JHAF CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC1(C(=O)O)CCC1 261117216 IZBCXOUJPXKGHT-UHFFFAOYSA-N 489.569 3.863 0 1 JHAF O=C1C(=O)N(C[C@@H](CO)NCCCNc2ccnc3cc(Cl)ccc23)c2ccc(Cl)cc21 299834242 RFGCFWKWESBXOY-INIZCTEOSA-N 473.360 3.524 0 1 JHAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(OCC(C)C)c(Br)cc2[nH]1 586929827 GOXFUEATMNVONP-UHFFFAOYSA-N 468.373 3.895 0 1 JHAF CC(C)CCOc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br 586938593 KRKVVFXPJQIPJB-LBPRGKRZSA-N 470.393 3.523 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1 587119058 UWCYVOMIJCAWOA-UHFFFAOYSA-N 494.337 3.814 0 1 JHAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)N1C(=O)OC(C)(C)C 587443912 MTONKPRSWRHAHO-XQWSZYERSA-N 457.523 3.533 0 1 JHAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCc1nnnn1C 587582668 MVJQBXHOQQTFEE-RDGATRHJSA-N 474.473 3.596 0 1 JHAF COc1ccc(NS(=O)(=O)c2cccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c2)cc1 587653658 CYLDSRBGDPCWCK-UHFFFAOYSA-N 469.906 3.548 0 1 JHAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587767630 JIFULSADXYNTHT-LJOBPSPCSA-N 471.367 3.890 0 1 JHAF Cn1cccc1[C@]1(C(=O)Nc2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962982325 WZFNOSCZROBVIL-AOMKIAJQSA-N 481.833 3.716 0 1 JHAF COc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)C(=O)[C@]21NCCc2c(C)ccnc21 963072489 SGFRMZIBVDTMED-KCWPFWIISA-N 476.529 3.517 0 1 JHAF COCC[C@H](NC(=O)OC(C)(C)C)[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963179593 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CCOC(=O)C[C@]1(C(=O)OCC)N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(C)nnc21 27740747 YWTXUQBFYFGTDE-DEOSSOPVSA-N 466.925 3.792 0 1 JHAF Cn1c(N2CCO[C@@H](c3ccc(NC(=O)C(C)(C)C)cc3)C2)nc(-c2ccncc2F)cc1=O 35952601 BDYKEWKCNDACOV-OAQYLSRUSA-N 465.529 3.544 0 1 JHAF Cc1ncsc1CCN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12 45201290 PHYBEPLJHUOUKK-DEOSSOPVSA-N 465.962 3.891 0 1 JHAF CC(=O)N1CCC(Nc2cc(N3CCCC3)nc3cc(-c4nc5cc(C)ccc5nc4C)nn23)CC1 72316502 ZJCDWLAKTMKECY-UHFFFAOYSA-N 484.608 3.979 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82197094 FOYJOZGNSXYKDO-OYUHNFPKSA-N 464.606 3.810 0 1 JHAF COc1ccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2ccco2)c(OC)c1 82197608 XHFWCCFVMNCDHM-DNQXCXABSA-N 492.572 3.846 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C 95689027 BJYPLSOQEPUFOR-BFIDETRKSA-N 489.563 3.929 0 1 JHAF CCC(=O)N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2cccc(OC)c2)cc1 95866598 TWFLBCPNUFYLDA-ZLILOBPGSA-N 453.579 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462.546 3.863 0 1 JHAF CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2cccs2)C(=O)N1CCC1=CCCCC1 61921888 RKLUTHNMXJXNTN-OAQYLSRUSA-N 485.650 3.626 0 3 JHAF COc1cccc(CN2CCN3C=C(C(=O)Nc4cccc(OC(F)(F)F)c4)OC3=NC2=O)c1 205225037 QJVKCXOARTYHNO-UHFFFAOYSA-N 476.411 3.698 0 3 JHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4055472 MIJYUVKUIYKBGK-LADGPHEKSA-N 469.969 3.959 0 1 JHAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(OC)c54)c3=O)C[C@@H]21 13807884 VDWLXTZJSKQKLN-MAUKXSAKSA-N 477.586 3.584 0 1 JHAF C[C@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15954886 HSXYNNCNVKVASQ-YIPKYWMUSA-N 456.546 3.786 0 1 JHAF biogenic CC(=O)C[C@@H](c1ccccc1)c1c(SC[C@@H](NC(C)=O)C(=O)O)c2ccccc2oc1=O 28818558 LVAOENGTERCJHM-RBUKOAKNSA-N 453.516 3.585 0 1 JHAF CN1CCN([C@H](Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)Nc2ccc(Cl)cc2)CC1 28976615 IENDTHGUOXANIY-RUZDIDTESA-N 492.023 3.972 0 1 JHAF O=C(O)C[C@@H]1CC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21 29128584 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489.571 3.984 0 1 JHAF Cc1cccc(C)c1NC(=O)[C@H]1C[C@H](C(=O)Nc2c(C)cccc2C)N1NC(=O)c1ccncc1 653819704 XEWYVGJEXGIFNN-FGZHOGPDSA-N 471.561 3.680 0 1 JHAF CCn1ncc([C@]2(CN3CCOCC3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1C 962632411 FRFNMZYBYOSTOR-UHSQPCAPSA-N 471.649 3.534 0 1 JHAF COC(=O)[C@@]1(CC(=O)C2CC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008343 BOQHMXZHYPYFOO-RXFWQSSRSA-N 494.931 3.711 0 1 JHAF CCOC(=O)C(F)(F)c1ccc([C@@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)n1C 963152089 UALLIXLNOZZHLO-ZSEKCTLFSA-N 499.536 3.646 0 1 JHAF COc1ccc(-c2ccc3ncnc(Nc4cccc(C(=O)N5CCOCC5)c4)c3c2)cc1C(N)=O 1772646565 DPMMVGLVTHEQMR-UHFFFAOYSA-N 483.528 3.620 0 1 JHAF COc1cc(OC)cc([C@@H]2[C@@H](C(=O)NCCNCc3ccccc3)CCC(=O)N2CC(C)C)c1 1857540180 ONBBZBHVTHJZJD-AZGAKELHSA-N 467.610 3.546 0 1 JHAF COc1ccc(S(=O)(=O)c2ccccc2-c2cn(-c3cc(OC)ccc3OC)nn2)cc1 1857567191 TVGZFBOKPXHQHC-UHFFFAOYSA-N 451.504 3.793 0 1 JHAF CCOc1ccccc1N1CCN(CN2C(=O)c3c(c(C)n(-c4ccccc4)c3C)C2=O)CC1 1857590272 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CCCCC[C@@H](CC)CNC(=N)NC(=N)NCCCCNC(=N)NC(=N)NC[C@@H](CC)CCCC 169314957 VCLZTGFCPQKHED-LEWJYISDSA-N 494.777 3.866 0 1 JHAF COC(=O)[C@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@H]2CC[C@@H]1N2CCCF 169983057 WKTKVCUYSLUEQU-GEAIKKBCSA-N 468.201 3.701 0 1 JHAF CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc([Si](C)(C)C)nn2)cc1 199839900 XNQLVZWVLMGPDD-UHFFFAOYSA-N 455.660 3.713 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3(O)CC=CC3)CC2)C1 204638186 KMQAFUVIYPPUCI-UHFFFAOYSA-N 489.542 3.501 0 1 JHAF CS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3cc(F)ccc32)nc2cc(Cl)ccc21 206895355 YVUXEKGMPUITLX-UHFFFAOYSA-N 498.001 3.670 0 1 JHAF COc1cc2[nH]c(=O)sc2cc1Nc1ncnc2sc3c(c12)CC[C@@H](C(=O)NC(C)C)C3 207169885 UXYQIOZKDSAMBJ-LLVKDONJSA-N 469.592 3.976 0 1 JHAF COC(=O)N1CC(c2nc(-c3cc(C(=O)N4CC(c5ccc(C#N)cc5)C4)ccc3C)c(C)[nH]2)C1 219029024 CXZWKKQOIZBIBD-UHFFFAOYSA-N 469.545 3.970 0 1 JHAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1 263620666 KQDDJNKQTVYZHY-HSZRJFAPSA-N 481.984 3.769 0 1 JHAF in-vitro C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(C)(=O)=O)cc3[nH]2)C[C@@H](C)O1 586969868 PGGWENAZCBWDKJ-HUUCEWRRSA-N 483.619 3.816 0 1 JHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2c(O)nc(S)nc2[nH]1 586997955 XBUYVPRJSCDYOF-GFCCVEGCSA-N 480.388 3.788 0 1 JHAF COc1cc2c3c(c1)O[C@@](C(=O)c1ccc4c(c1)OCO4)(c1ccc4c(c1)OCO4)[C@@H](C2)C3=O 587452252 KFQBKJIXEQADJO-QLXKLKPCSA-N 458.422 3.678 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(CC)CC3)nc3c(C)cccn3c1=O)CC2=O 587485192 QGZZPEKKUJGCQZ-QFIPXVFZSA-N 476.577 3.509 0 1 JHAF CCOc1ccc(-c2nn(C(=O)c3[nH]c(C)c(C(=O)NC)c3C)c(=O)c3ccccc23)cc1OCC 587669259 KAKSSWBTMLNHKS-UHFFFAOYSA-N 488.544 3.854 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Br)c(S(N)(=O)=O)c2)N1 587839804 IPFGEAGZXVIAMO-XLFHBGCDSA-N 492.208 3.796 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](c2nc3ccccc3[nH]2)S(C)(=O)=O)N1 587850989 TYSXXHMAGGZLBC-YZOQQBSESA-N 452.349 3.826 0 1 JHAF NS(=O)(=O)c1ccc2c(c1)CCC[C@]21c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962635108 ILLWGEYLVRFJOD-HOFKKMOUSA-N 459.615 3.661 0 1 JHAF CC[C@]1(CCC(=O)O)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963059174 BLWOAOXTXGNMIV-XFAGBWLFSA-N 460.527 3.635 0 1 JHAF CN1C(=O)[C@@]2(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c2cccc(Br)c21 963181179 NXTHCYCFHJRARW-RDTXWAMCSA-N 489.675 3.940 0 1 JHAF O=C(C1CCN(c2cc(Oc3ccc4c(c3)OCO4)ncn2)CC1)N1CCc2ccccc2C1 1772598895 NCFZUIHHRVESFV-UHFFFAOYSA-N 458.518 3.799 0 1 JHAF Cc1oc2cc(OC[C@@H](O)CSC(=S)N3CCN(c4ccccc4)CC3)ccc2c(=O)c1C 1772627772 ILWMBKLVAMROJR-HXUWFJFHSA-N 484.643 3.990 0 1 JHAF COc1ccc([C@@](O)(CN[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C(F)(F)F)cc1 1772648097 HYZIKIIDVVHQAC-DDVAMESESA-N 474.487 3.680 0 1 JHAF O=C(c1cn2nc(N3CCOCC3)ccc2n1)N1CCC(c2ccccc2C(F)(F)F)CC1 1857567230 CAQAARNODOPZFT-UHFFFAOYSA-N 459.472 3.605 0 1 JHAF O[C@](Cn1cncn1)(Cn1cnc(SCc2cccc(Cl)c2)n1)c1ccc(F)cc1F 1857621694 FIQDWZOHDZXHJA-HXUWFJFHSA-N 462.913 3.682 0 1 JHAF CCOC(=O)[C@@H]1CN(CCn2c(O)nc3ccccc3c2=O)CC[C@@H]1c1cccc(C(F)(F)F)c1 1857639359 SMJPJSDEOFDSNC-UYAOXDASSA-N 489.494 3.790 0 1 JHAF CCC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCNCC4)c3)cn([C@H]3CC[C@H](O)CC3)c2n1 1857771642 BTHRAPVJUCSEGQ-JBACZVJFSA-N 463.630 3.979 0 1 JHAF CO[C@]12C[C@@H]3c4c(O)cccc4[C@H](O)C[C@@H]3[C@@H]3CC[C@](O)([C@H](C)[C@H]([C@@H]4OC(=O)C(C)=C4C)O1)[C@@]32C 2356804075 AANVIZIEDAFIIC-HULRVEECSA-N 484.589 3.720 0 1 JHAF O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21 3940612 PKOUAUWPBMZQCH-FQEVSTJZSA-N 476.554 3.648 0 1 JHAF in-vitro CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4044230 GLFLHXDNDDMBAK-LADGPHEKSA-N 486.975 3.766 0 1 JHAF Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)O)CCCC1 12602084 KTSAHPUZIHHKPG-NNWRFLSQSA-N 482.600 3.945 0 1 JHAF biogenic CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1cccc(OC)c1S)CC(C)C 13888805 ZRAVEDCBYCDDKB-CTNGQTDRSA-N 458.624 3.671 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCCC2=CCCCC2)C(=O)[C@@]31C 15955818 WMYQFZTYYJFAAC-AKJBCIBTSA-N 464.566 3.607 0 1 JHAF biogenic O=C(N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccccc4)n3)CO[C@@H]12)c1ccc(C(F)(F)F)cc1 25431204 LBQWAMQWASNTRU-IVAOSVALSA-N 470.451 3.539 0 1 JHAF biogenic CCCCC[C@H](NC(=O)c1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NCc1ccccc1 26489158 JWTWKUJXURBDCE-IBGZPJMESA-N 468.437 3.909 0 1 JHAF O=C(O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 26503292 UUBAALPQXOTLGM-SDHSZQHLSA-N 459.542 3.991 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5Cl)on4)c3)nc2n(CCC)c1=O 28563696 LZJYHGFREOFXEY-UHFFFAOYSA-N 493.955 3.927 0 1 JHAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccco3)cc2)cc1 28571919 HPVNCPWBFIDQCW-UHFFFAOYSA-N 479.562 3.633 0 1 JHAF CC(=O)OC[C@H]1O[C@@H](O[C@@]2(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@@H]32)[C@H](O)[C@@H](O)[C@H]1O 28648486 NUFWENCOYDWSEV-FTWLUMHOSA-N 494.669 3.897 0 1 JHAF Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6COCCN6)c45)ccc32)c1 28901118 VLYYUZFBTALINK-QHCPKHFHSA-N 487.539 3.515 0 1 JHAF O=C(NCc1ccccc1)c1cnc(NCCCn2ccnc2)nc1NCCc1ccccc1 45290902 GPXSJXZDVPZJHE-UHFFFAOYSA-N 455.566 3.760 0 1 JHAF COc1cc2c(cn1)c(C(=O)N1CCN[C@@H](CO)C1)c(Cc1cccc(F)c1C)n2C1CCCCC1 72182615 JGZQMYWCBHMPPO-HXUWFJFHSA-N 494.611 3.995 0 1 JHAF COc1ccc(-c2nnnn2-c2cc(Br)c(OC)c(Br)c2)cc1O 84670364 TUAGFTPDSGVCJP-UHFFFAOYSA-N 456.094 3.577 0 1 JHAF COc1cc(C2=NO[C@@H](C(=O)Nc3c(C)cc(Cl)cc3C(=O)NC(C)C)C2)cc(OC)c1OC 84704533 ATIFJLRORDWIHJ-HXUWFJFHSA-N 489.956 3.944 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@H](C)CO2 95690620 DCHCVUMEJAAHBI-WZOHSFFVSA-N 497.640 3.619 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95726135 UPRXTKFDLRBFGC-WYEJZRMESA-N 478.568 3.635 0 1 JHAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3cc(F)cc(F)c3)CC2)C1 118803581 SWQZXCPMESABJL-UHFFFAOYSA-N 488.546 3.689 0 1 JHAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21N=C(N)N(CC(F)(F)F)C1=O 141301034 FOWNFEGNIVNADT-WWRGRJRASA-N 451.489 3.521 0 1 JHAF CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)C1 144048341 AOJMWYPUZRQUTK-PWRODBHTSA-N 488.673 3.502 0 1 JHAF CCOC(=O)c1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N 169704729 KJBNGJWFSNGUGW-UHFFFAOYSA-N 499.453 3.901 0 1 JHAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@@H]2Cn2cc(-c3ccc(F)cc3)cn2)n1 210619760 XZALYTFRMPIXPU-JOCHJYFZSA-N 458.497 3.738 0 1 JHAF C[C@@H](c1ccc(Cl)cc1OC1CNC1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219031952 ZEDLSCZYQROHLE-INIZCTEOSA-N 482.991 3.752 0 1 JHAF CCOC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)[C@@H]2S1 253664544 KLQUNDOIRWHEPS-QWZRYHCCSA-N 486.586 3.801 0 1 JHAF NCC[C@@H](Nc1cccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 261088689 DBBGMDHXSWKMAK-NJDAHSKKSA-N 456.598 3.975 0 1 JHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c2)o1 586923262 HTXJYMIZECCLHZ-UHFFFAOYSA-N 472.836 3.563 0 1 JHAF O=S(=O)(NCCc1nc2cc(F)c(F)cc2[nH]1)c1cc(Br)ccc1Br 586943340 RQHDZVSBRQBYPV-UHFFFAOYSA-N 495.143 3.887 0 1 JHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3nc(Br)c[nH]c-3n2)C[C@@H]2CCCC[C@H]21 586958143 GMZXOISZBICJMB-CFVMTHIKSA-N 462.373 3.762 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cccc(O)c1C(=O)c1c(O)cc(CO)cc12 587828322 SFRYSRDGDKLSGT-YDGUKXNOSA-N 484.321 3.862 0 1 JHAF COc1cc([C@H]2CC(=O)c3c(OC(C)=O)c(C)c(OC(C)=O)c(C)c3O2)ccc1OC(C)=O 685935620 WMKMGWHZUIENJJ-LJQANCHMSA-N 456.447 3.794 0 1 JHAF biogenic,in-vitro CN1CCc2cnn(C)c2[C@H]1c1coc2c(CSc3ncccn3)cc(Cl)cc2c1=O 963956527 XWMSKYMKBXEZPU-LJQANCHMSA-N 453.955 3.840 0 1 JHAF O[C@](CNC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccccc1)C(F)(F)F 1772585493 PPWMFRBJDTVYQO-XCGNWRKASA-N 458.488 3.919 0 1 JHAF Cc1ccc(OCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)s2)nc1 1857546013 HEULIPWIILPKDI-GHTZIAJQSA-N 495.653 3.918 0 1 JHAF CCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1 1857586876 UXFMHSXPORPNFB-NRFANRHFSA-N 472.611 3.670 0 1 JHAF O=C(NC[C@H]1[C@@H]2CN(C(=O)/C=C/c3cc(Cl)cc(Cl)c3)C[C@H]12)c1ccc2nc(O)oc2c1 1857638564 KHDJRCDEIYXVRS-DNTKEZPCSA-N 472.328 3.988 0 1 JHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=Nc3cccnc3)[nH]c1[C@H]2CC(=O)NC1CCCCC1 2356318469 SDYDZXLZAPJOFA-BDEKBAJZSA-N 498.693 3.958 0 1 JHAF O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1C(=O)Nc2ccccc2C(=O)N1Cc1ccccc1 95570774 XCJCOGGCEJIZTP-NRFANRHFSA-N 467.447 3.985 0 3 JHAF COc1ccc(Br)cc1-c1onc(-c2ccccc2F)c1C(=O)NCCOCCO 2483208 HWKSWWATNJGHAQ-UHFFFAOYSA-N 479.302 3.658 0 1 JHAF Cc1c(Nc2cc(-c3ccc(Br)cc3)nn(C)c2=O)c(=O)n(-c2ccccc2)n1C 2492220 PDJAEQIIAOMAHY-UHFFFAOYSA-N 466.339 3.751 0 1 JHAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1OC 4043480 PTKPZDWNYODXTR-RBBKRZOGSA-N 490.398 3.768 0 1 JHAF C[C@H]1CCC[C@@H](NC(=O)[C@H]2N(C3CC3)C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)[C@@H]1C 4127933 FGXGWBUYAAWZNV-CAFNMNIRSA-N 498.023 3.532 0 1 JHAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCOCCO 4212690 NPMXTJNBUXYMKP-RBUKOAKNSA-N 459.356 3.727 0 1 JHAF Cn1ncc(C(=O)NC[C@H]2CCN(C3CCCC3)C2)c1C1CCN(C(=O)OC(C)(C)C)CC1 9227887 AILVANUENDQCIY-GOSISDBHSA-N 459.635 3.529 0 1 JHAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)Nc1ccccc1OC 13681424 JKQXNVPYBNAZIS-YYDVJCTNSA-N 451.523 3.607 0 1 JHAF Brc1ccc(CN2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)s1 15779639 ISIAVGSYMZEEMY-UHFFFAOYSA-N 471.428 3.581 0 1 JHAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[S@@]1=O 35821825 UDCUABBHLILTLQ-CRZWEDKLSA-N 498.689 3.712 0 1 JHAF NC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)[nH]c2c1 38472042 GWOSBFWKYVPXEI-UHFFFAOYSA-N 471.336 3.892 0 1 JHAF COc1cccc(Nc2cc(Nc3cccc(C(=O)NCCCn4ccnc4)c3)nc(N)n2)c1 39301505 NDLXLLGQHLDDTE-UHFFFAOYSA-N 458.526 3.571 0 1 JHAF COc1ccc(N(C(=O)c2ccoc2Cl)[C@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 40892839 UBCLFGRFYAFENF-SZNDQCEHSA-N 490.915 3.974 0 1 JHAF COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1 58590751 AUMIZIKCBYPWJM-UHFFFAOYSA-N 453.608 3.729 0 1 JHAF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cnc(C(F)(F)F)cc2C1)C(F)(F)F 66252442 CNUSCWXBRLDDER-JTQLQIEISA-N 482.402 3.990 0 1 JHAF COc1cc(NC(=O)c2cn(Cc3ccccc3F)c3ccc(O)nc3c2=O)cc(OC)c1OC 73169581 QEPLZHHTJKDYDV-UHFFFAOYSA-N 479.464 3.568 0 1 JHAF COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC 82132089 LMPOVPSLIIAPRF-UHFFFAOYSA-N 496.656 3.526 0 1 JHAF CCC(=O)OCc1cc(OC)c2c(c1-c1c(COC(=O)CC)cc(OC)c3c1OCO3)OCO2 84741669 FMAXINHDIDWVPO-UHFFFAOYSA-N 474.462 3.735 0 1 JHAF COc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(CCCO)c1O 85568227 MUSZBEOJUUSKBE-SKCUWOTOSA-N 478.541 3.843 0 1 JHAF biogenic,in-vitro CN[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cc(F)cc(F)c1 88260997 AZXWLSKDDWEMOJ-BJKOFHAPSA-N 464.578 3.534 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(=O)CC2CC2)CC1 95661048 QYEWUZPYVVNKEZ-QHCPKHFHSA-N 451.611 3.606 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C 95688443 GLKVRACLSULUNI-DGGJZMOXSA-N 457.546 3.514 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 95702019 BCTCWMBRIVBIGV-MPCDZSKCSA-N 491.563 3.880 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)Cc1ccncc1 95708812 CYSFTOBSFRBPOO-NDOGIVJESA-N 486.616 3.999 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2 95888775 YGDVNCHYWFBWMO-UNWVZKJWSA-N 465.550 3.691 0 1 JHAF COc1ccc(Nc2c(C(C)=O)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 96271780 VRBJPKODQPKKFN-UHFFFAOYSA-N 485.338 3.908 0 1 JHAF NC(=O)c1ccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)C3CC3)cn2)cc1NCC1CC1 103025617 NMJZYFZHAJHNPH-FGZHOGPDSA-N 487.604 3.525 0 1 JHAF CCN(Cc1ccc(F)cc1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 103301276 YDWRGRPBTLUFRW-UHFFFAOYSA-N 483.565 3.633 0 1 JHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)n1ccnc1CN3S(C)(=O)=O 144102183 SAHLWKITOGRFIY-CYBMUJFWSA-N 468.510 3.684 0 1 JHAF C[C@@]1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1coc2ccccc12 147389802 IQRXHRLXJWKWSZ-DEOSSOPVSA-N 454.910 3.733 0 1 JHAF COc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)n3)S(=O)(=O)c3ccccc32)c(F)c1 149017862 RMCOEZZSFFSADO-UHFFFAOYSA-N 491.472 3.721 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O=C(NCc1ccccc1F)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82196816 MQLBYWHOVCFPCN-GMAHTHKFSA-N 450.510 3.968 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82199242 DFBDICMKENXODG-WUMKDDEVSA-N 483.584 3.561 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82209133 LQXKSGOONCKUTB-XMMPIXPASA-N 499.546 3.783 0 1 JHAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NCC1CCOCC1)C2 95593695 JPJOUNRFXKWELV-KKLQWCBXSA-N 451.533 3.950 0 1 JHAF CCC(=O)N1CC2(C1)CN(Cc1cc(F)ccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95665201 FIJFBKBHMKNPPJ-QFIPXVFZSA-N 469.532 3.504 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 95708686 UFCPYRWCPDLGEX-RLSLOFABSA-N 498.645 3.795 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O 95709378 CNGAJTGATCBZHJ-NXMSCROESA-N 476.614 3.603 0 1 JHAF Cc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95875759 GKJWAAJOXZEIGR-OHSXHVKISA-N 477.630 3.670 0 1 JHAF CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)CC2)CC1 101127726 BXGCCZDRUAOMRC-HZCBDIJESA-N 457.640 3.886 0 1 JHAF CCCNc1cc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O 103024348 MBJKKFWBEUNIPV-NHCUHLMSSA-N 489.620 3.833 0 1 JHAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC[C@@H](CN2CCOCC2)C1 144221237 FTMZTQOKVNBJTI-FQEVSTJZSA-N 497.603 3.948 0 1 JHAF CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1 147800486 GZUVMKYLFJQWGK-UHFFFAOYSA-N 498.553 3.804 0 1 JHAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1cccnc1OCCO 169695469 HQKQOHXFHFXYDS-RTWAWAEBSA-N 464.543 3.680 0 1 JHAF CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21 200582137 GYYKUBWUADLANT-UHFFFAOYSA-N 458.971 3.624 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cn5ncc6ccncc65)C4)cc23)ccn1 200831065 IWQJZQDKQPYMKC-ZBLYBZFDSA-N 481.560 3.782 0 1 JHAF COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1 221489583 MUEJCYLSAWKRDN-WQRHYEAKSA-N 474.473 3.793 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CCC[C@H]2Oc2ccccc2C(F)(F)F)C3=O)cn1 221535839 KQZAACHYOMQSHM-DYESRHJHSA-N 472.467 3.817 0 1 JHAF COc1cc(/C=C(\C)C2=N[C@H]3C[C@@]4(C(=O)N(OC)c5ccccc54)[C@H]4C[C@@H]2[C@@H]3CO4)ccc1O 238753101 IVPPDWPCTJHDMG-XPDOKTHMSA-N 460.530 3.898 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c1 299880386 MEYCRBYEBNRLRV-ONTIZHBOSA-N 455.942 3.615 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299885024 UVIPWRXUAQESEC-ZEZZXZOMSA-N 487.600 3.963 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C)c(Br)cc3[nH]2)C(C)C)cc1 586933716 WRECSRHWATZZKO-HXUWFJFHSA-N 493.427 3.946 0 1 JHAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cccc(I)c3[nH]2)cc1 586940776 FVADBSLIVONYGK-MDZDMXLPSA-N 453.305 3.566 0 1 JHAF O=C(O)[C@@H]1[C@@H](c2nc3ncc[nH]c-3n2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012015 WELZIMQNJQIDAC-KWESATGZSA-N 462.935 3.934 0 1 JHAF NC(=O)c1cccc2nc(-c3cc(I)ccc3I)[nH]c12 587178461 CQDXTAFGACOHDT-UHFFFAOYSA-N 489.054 3.538 0 1 JHAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(cc(OC)c(OC)c4O)O[C@@H]1c1ccc(O)cc1)[C@@H](C2)C3=O 587452557 DYOTYTDWPINCQZ-AAIKVBOUSA-N 490.464 3.626 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1)CC2=O 587487336 NPUUQYVLESZGJQ-XMMPIXPASA-N 475.563 3.711 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2ccc(S(=O)(=O)O)c(N)c21 587495089 ZSHBIPCUWPMOSG-RUZDIDTESA-N 479.510 3.627 0 1 JHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Cl)c1OCC(N)=O 587541486 FFWUIINCPWEJEN-DENIHFKCSA-N 455.850 3.621 0 1 JHAF CCN(CC)CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587585654 FPWYRCMJGAKDAM-KCWPFWIISA-N 458.514 3.938 0 1 JHAF COC(=O)C(=O)C[C@]1(c2c(F)cccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587721055 OISFUXKWPUDQPN-SBKAZYGRSA-N 456.258 3.776 0 1 JHAF O=C1C[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2cc(Br)ccc2O1 962969368 QKFNIXRAAVFQKW-XIKOKIGWSA-N 458.642 3.532 0 1 JHAF COc1cc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc2c1OCO2 963152975 KDOFTRXJSLBKJB-HSZRJFAPSA-N 462.502 3.811 0 1 JHAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@@H]3CCC[C@H](O)C3)c2n1 1772644211 BXKIPOGUQCAVMR-RQJHMYQMSA-N 454.095 3.523 0 1 JHAF CCn1c(C2(O)c3ccccc3CCc3ccccc32)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857619431 FYIUDTGKJMPNEP-GOSISDBHSA-N 455.558 3.550 0 1 JHAF CCOC(=O)CCCCCCCn1cc(-c2ccc(-c3c(CC)nc(=N)[nH]c3N)cc2)nn1 1911584409 PKCVRCXZHUTVLI-UHFFFAOYSA-N 451.575 3.863 0 1 JHAF CCCC(=O)O[C@]1(C)CC[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@@H]1C(=O)C[C@@]2(C)O 2356651843 FPXCGLNZBBUUMC-FEFJPXEKSA-N 466.615 3.980 0 1 JHAF NC[C@@H](O)c1ccc(O)c2c1OCC(Oc1cccc(O)c1)=C2c1ccc(O)c(Br)c1 2356688482 BGHUTHSYQCTHLF-LJQANCHMSA-N 486.318 3.789 0 1 JHAF O=C(Nc1cccc2ccccc12)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 2356842126 MLCQUAMUWUYFAM-OHUMZHCVSA-N 457.490 3.658 0 1 JHAF Cc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(C)C(=O)CCc1ccccc1 61902943 ICYJUOQXUWVKNA-UHFFFAOYSA-N 483.528 3.822 0 3 JHAF COc1ccc(CN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 763106 FVQSHJYMBIOPNE-HSZRJFAPSA-N 452.551 3.819 0 1 JHAF N=C(N)c1cccc(/C=C(\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccn2)c1 13442372 SWCHCRTXRPZXCR-QJOMJCCJSA-N 497.580 3.859 0 1 JHAF O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)/C=C/c1ccccc1 13738125 QEXWTOADSWLCPW-UGOOHZPOSA-N 486.634 3.821 0 1 JHAF C[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2ccc(Cl)c(N)c2)=NO1 25975345 YBRYARGLQPBMTO-QHCPKHFHSA-N 484.965 3.758 0 1 JHAF C[C@@H]1CCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc(cc(N(C)S(C)(=O)=O)c2)CC1 28824415 LLKXCBKWDZOBGU-IQGLISFBSA-N 458.624 3.601 0 1 JHAF O=C(NC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1)c1cc(=O)c2ccc(F)cc2o1 36126736 UGWKDYRCSUMLFR-UHFFFAOYSA-N 460.408 3.648 0 1 JHAF S=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)Nc1ccc(-n2cccn2)cc1 43527038 RPHRBJXFWYOOKX-RWCIVJTCSA-N 486.689 3.927 0 1 JHAF biogenic O=C(O)c1cc2c3ccccc3n(Cc3ccccc3)c2c(CCN2C(=O)CC[C@@H]2C(=O)O)n1 45286179 BKVZXSPLJKXJSG-JOCHJYFZSA-N 457.486 3.554 0 1 JHAF Nc1ccccc1CNC(=O)c1ccc(CNC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1 82081675 HAQYDNVPNZMDNY-UHFFFAOYSA-N 470.485 3.513 0 1 JHAF CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2C2CCCC2)c1 82191332 GGRGIBLFUBFKSJ-FQEVSTJZSA-N 491.548 3.546 0 1 JHAF C/C=C(\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@]12C 85869874 LRRBQWHWKJDDAW-ZKQQBMDDSA-N 492.697 3.700 0 1 JHAF in-man Cc1cnc(Nc2cccc3c2OC(F)(F)O3)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87613019 CEMSCYIGZDZLHS-LJQANCHMSA-N 493.470 3.886 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C 95689672 CIVNAWRIQAGZDO-HOOSLVGPSA-N 482.581 3.683 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O 95699315 FTRFRFNKJBJFOV-NXMSCROESA-N 498.599 3.692 0 1 JHAF O=C(NC[C@@]1(CC2CC2)[C@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]21)c1ccc(Cl)cc1Cl 103260030 DJGDQIAIZCPXCP-HATOLVCRSA-N 480.417 3.855 0 1 JHAF CCC[C@@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1 114106232 JJZRSCOFRNBQGS-HXUWFJFHSA-N 467.526 3.629 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ncccn2)n2c1COCC2)c1ccccc1Cl 146127479 XFAYJOUVJMAYNK-DNVCBOLYSA-N 467.957 3.834 0 1 JHAF O=C(NCCCCn1c(=O)c2c(c3cc(Cl)ccc31)[C@H](CCO)C2)N1Cc2ccncc2C1 165966539 KMALQHGFKDBCSO-MRXNPFEDSA-N 466.969 3.578 0 1 JHAF CC(C)c1ccccc1S[C@H]1C(=O)C[C@@](CCC(=O)N2CCNCC2)(c2ccccc2)OC1=O 169721685 VHDPAXCIPPTBCI-BDYUSTAISA-N 480.630 3.894 0 1 JHAF C[C@H]1C[C@@H](CNC(=O)CCc2cc(=O)[nH]o2)CCN1C(=O)OCc1cc(Cl)cc(Cl)c1 217880857 PHVRJPZKWVNPQW-KBPBESRZSA-N 470.353 3.761 0 1 JHAF NC[C@H](c1ccc(C(F)(F)F)cc1F)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219041235 PEXYGWVOMRGCMP-LJQANCHMSA-N 478.469 3.845 0 1 JHAF C[C@@H](C[C@H]1C(=O)N(C)[C@](O)(C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 238761325 SCZVSPHRZSPBCV-PEFMBERDSA-N 477.043 3.767 0 1 JHAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)[C@H](C)O)cc1 586939992 YRGJUDJWORGYPF-FVMDXXJSSA-N 463.865 3.644 0 1 JHAF CCOC(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587339932 RCQYHNXIUCBTNZ-ZEQKJWHPSA-N 461.445 3.695 0 1 JHAF COc1cc2c3c(c1)O[C@]1(C(C(O)(O)C(F)(F)F)=COc4ccc(Cl)cc41)[C@@H](C2)C3=O 587419435 GFQVVYPOQBGRAX-DJJJIMSYSA-N 454.784 3.511 0 1 JHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587617197 JBFLYHPUPCJQMY-XHNVNVPESA-N 479.510 3.855 0 1 JHAF O=C(Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657834 AJNUJCYDDCHJKU-UHFFFAOYSA-N 458.424 3.704 0 1 JHAF Cc1ccc([C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21 653826089 MKYDOQNDQXTPHE-PDHHIQCASA-N 451.563 3.700 0 1 JHAF COC(=O)[C@@H]1[C@@H](C)CC(=O)C[C@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963905701 ZYUZWEMXBHDZJX-WKUTZQSCSA-N 459.539 3.615 0 1 JHAF COc1cc(O[C@H]2C[C@H](OC)C2)cc(-c2ccc3c(c2)CC[C@H](CCc2nn[nH]n2)O3)c1F 1772646362 BFKWBUCSYXZIDB-KZNAEPCWSA-N 454.502 3.897 0 1 JHAF CCCS(=O)(=O)C1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1 1857582767 XOZWTLKJGWOTPU-UHFFFAOYSA-N 479.002 3.861 0 1 JHAF CCCCN=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)Nc1cccc(O)c1 2356317536 AAUNUFHLIIUFJL-SZGOAXHRSA-N 487.666 3.927 0 1 JHAF CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OCC=Cc4ccccc4)[C@@]12C)[C@H]3OC(C)=O 2356337000 PRXSAUGKOVQAPK-JUTNXQSVSA-N 486.605 3.923 0 1 JHAF COc1cc2c(cc1OC(C)=O)C[C@H]1Cc3cc(OC)c(OC(C)=O)cc3[C@H]2[C@@H]1COC(C)=O 2356446215 BJPFPZPVPIZCAE-JEIUEKOBSA-N 468.502 3.594 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=C[C](N)NC=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356841583 OGDOQVPKIUQGEM-UIFDUCBYSA-N 459.522 3.802 0 1 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 72135787 JZUBCNFSYRJCIP-IBGZPJMESA-N 450.354 3.993 0 3 JHAF COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@@H]3C 3872397 JMVYAMWFXLCMJM-NSHDSACASA-N 479.489 3.931 0 1 JHAF in-vitro CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4080798 VUTPORKXHLWNNS-CBQOVEMMSA-N 455.942 3.615 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4081403 MEYCRBYEBNRLRV-KCZVDYSFSA-N 455.942 3.615 0 1 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153915 GDKMJOQOXBDRDE-FESMNKHTSA-N 474.557 3.906 0 1 JHAF C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 14972020 JNAXFDJSLFWSBK-CVDCTZTESA-N 488.648 3.852 0 1 JHAF C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15953953 QBRMFMMKSDSQPE-URAKLDTCSA-N 458.562 3.729 0 1 JHAF biogenic COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)nc(N)c2cc1OC 27409748 CCAIZUYRNKORSH-GQCTYLIASA-N 488.375 3.898 0 1 JHAF COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NC(C)=O)c1cc(O)/c(=N/Cc3ccccc3)ccc12 27716125 UIHATFHITHAIMP-RIACCQAKSA-N 476.573 3.792 0 1 JHAF COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN(C)C 28822223 AUXRKQGJBCSZEG-UHFFFAOYSA-N 458.925 3.765 0 1 JHAF C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1 29125183 IPPNVYBOLRDOBW-AUUYWEPGSA-N 453.892 3.868 0 1 JHAF NCCCC[C@H](NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12)C(=O)O 34820228 QGQUJUBXBHNOOC-NRFANRHFSA-N 467.545 3.895 0 1 JHAF CN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CCNC[C@H](O)COc2ccccc2)cc1 40879262 FLMNFZLPIOZTQJ-MHZLTWQESA-N 498.627 3.709 0 1 JHAF CS(=O)(=O)c1ccc2c(c1)CC[C@@]1(CCCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2 40937931 JXGJTODYQBRZDL-OTNCWRBYSA-N 454.592 3.906 0 1 JHAF CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1 45496254 SJMCNVUMRNUOKS-UHFFFAOYSA-N 477.468 3.749 0 1 JHAF CCNc1nc(N2CC[C@@H](NC(=O)c3cc4cccc(OC)c4o3)C2)nc2cc(OC)c(OC)cc12 82119166 SWPUIRPGTLXLFU-MRXNPFEDSA-N 491.548 3.842 0 1 JHAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82126948 WQRYOOMSKQEDEV-QGZVFWFLSA-N 455.946 3.627 0 1 JHAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 82220178 AXFQGJFEKJPCTQ-LJGDZFJRSA-N 494.632 3.943 0 1 JHAF C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 82220261 QVKBDNNHIOKSJI-APTRMMRNSA-N 481.593 3.551 0 1 JHAF O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccccc2Cl)nc1NC1CCCC1 95593736 QOAQKAHJXSLGLX-UHFFFAOYSA-N 471.005 3.839 0 1 JHAF COc1ccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@@H](c4ccc(-c5ccc(C)cc5)cc4)[C@@H]3C2)cc1 95871597 ANRYGWSWUCDGPA-KLJDGLGGSA-N 471.557 3.874 0 1 JHAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 95888704 GQHFZLBCKCWABI-DSKINZAPSA-N 486.956 3.501 0 1 JHAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1 95892942 ANPNCKARMDTJMY-UNWVZKJWSA-N 481.549 3.891 0 1 JHAF Nc1cc(F)c(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1[C@@H]1CC[C@H](O)[C@H](N)C1 96177706 PFFIINKPEDRRTG-LIUKBUMOSA-N 456.468 3.524 0 1 JHAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2ccc(OC)cc2)cc1 98085063 SAJABBMRZSOQBV-IBGZPJMESA-N 456.593 3.860 0 1 JHAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C 100281524 QIRJVTXNJBBANX-QZTJIDSGSA-N 482.514 3.694 0 1 JHAF CS(=O)(=O)c1ccc(Oc2ncnc3c2cnn3C2CCN(Cc3ccccc3)CC2)cc1 103259050 KIKGPXMLOFRKEF-UHFFFAOYSA-N 463.563 3.859 0 1 JHAF CCOc1ncccc1-c1nc([C@@H]2CCN2C(=O)c2cc(Cl)c(C)cc2-n2nccn2)no1 218224624 KYNVYTOEXFMNLS-KRWDZBQOSA-N 465.901 3.660 0 1 JHAF CN1CC[C@H](n2cnc3ccc(-c4ccnc(NC[C@H](O)CN5CCc6ccccc6C5)c4)cc32)C1 219739163 MDDRTMKQCBUPQO-UIOOFZCWSA-N 482.632 3.806 0 1 JHAF CCN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1 225121594 JQSITIZHLOONRE-AWEZNQCLSA-N 494.646 3.607 0 1 JHAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 586938959 YGASBZHBKRTVEX-HNNXBMFYSA-N 495.932 3.689 0 1 JHAF Cc1ccc2c3c(cc(CCCCN4C(=O)[C@H]5[C@H](N=CN5C)N(C)C4=O)nc13)-c1ccccc1C2=O 587098799 WCNRIVQWAZFZOP-AOYPEHQESA-N 481.556 3.640 0 1 JHAF CC[C@@H](c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)n1cc(I)c(C)n1 587185471 UXJAKTLCLLJSES-AWEZNQCLSA-N 489.321 3.731 0 1 JHAF CCOc1ccc([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587599480 XMVUSCRYGHAPFQ-GJZUVCINSA-N 462.454 3.780 0 1 JHAF CCCCN(CCCC)c1ccc(-c2nn(-c3nnc(S)n3N)c(=O)c3ccccc23)c(O)c1 587666950 WASAXZYTRSPGRS-UHFFFAOYSA-N 479.610 3.759 0 1 JHAF CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587759878 HXHSUCREUZPKCD-JCQPUDPBSA-N 489.341 3.567 0 1 JHAF COC(=O)[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587760154 IWKHEYMWRNWPAZ-BFKBOQTRSA-N 457.340 3.500 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587761320 PEOXKIZGHNYVJX-RKFVTTHHSA-N 471.367 3.748 0 1 JHAF C[C@H](CCC(=O)O)Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587963534 ZBCWENZIHUPIMS-CYBMUJFWSA-N 474.500 3.529 0 1 JHAF C[C@@]1(CSc2nc3n[nH]cc3c(=O)n2-c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731214 QGMIEMPBPKOVAJ-JPYJTQIMSA-N 499.518 3.762 0 1 JHAF COc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1F 963215563 BEODUJVIGLCNQY-RLSLOFABSA-N 485.519 3.553 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(CCN3CCC[C@H]31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773471 DHRVTUWNZYSZMK-RPLLCQBOSA-N 459.546 3.516 0 1 JHAF COC(=O)N1CCc2c(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1 1772609025 IFFMFTYOPFDBFM-UHFFFAOYSA-N 472.414 3.851 0 1 JHAF Cc1ccc(/C=C/C(=O)NC[C@H]2CCN(c3ccc4ccccc4c3)C(=O)[C@@H](CCN)N2)c(C)c1 1772611401 VHVPYTCDQLUGON-DKDQRECQSA-N 470.617 3.699 0 1 JHAF O=S(=O)(Oc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1 1857545859 ISRDJACTUWHCSE-JOCHJYFZSA-N 453.560 3.990 0 1 JHAF CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)C1 2356351793 GCUGZKYJTPXIRT-KVFBUXGHSA-N 485.669 3.555 0 1 JHAF CC(=O)O[C@@H]1CC[C@](C)(OC(C)=O)[C@H]2O[C@@H](C[C@]1(C)O)[C@@H]1[C@@H]2[C@@H](C(C)C)CC[C@]1(C)OC(C)=O 2356525656 XACYSDKVVICZGB-XKPCFHOISA-N 482.614 3.562 0 1 JHAF CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 2356549204 VFEKKHXLJKMKBO-TUTXOXGNSA-N 491.628 3.946 0 1 JHAF COC(=O)[C@H]1CC2=C(CN1Cc1ccc(-c3ccccn3)cc1)N(Cc1ccc(OC)cc1)[CH]N2 2356703010 IAWJJYROMANPIL-AREMUKBSSA-N 469.565 3.941 0 1 JHAF CCOC(=O)N1CCN([C@H](c2ccnc3ccccc23)c2nnnn2-c2c(C)cccc2C)CC1 95569190 RBITXIRNGAMKRP-XMMPIXPASA-N 471.565 3.691 0 3 JHAF O=C(C1CCCCC1)N1CCC(c2nc3n(Cc4c(F)cccc4Cl)[nH]nc-3c(=O)n2)CC1 100489532 MUTDSKPASMSGFK-UHFFFAOYSA-N 472.952 3.593 0 3 JHAF COc1ccc(CN2CCN(c3ncc(C(=O)NCc4ccc(OC)c(OC)c4)s3)C2=O)cc1 205208314 SZROSOUVWQJKEC-UHFFFAOYSA-N 482.562 3.541 0 3 JHAF CCOc1ccc(N2C(=O)[C@H](c3nnnn3C(C)(C)C)N(Cc3ccc(OC)c(OC)c3)C2=O)cc1 206054119 MXWFXEVHRZNKOB-NRFANRHFSA-N 494.552 3.554 0 3 JHAF CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCCCC3)ccc1O2 787611 MWQLVWVFXVEUNB-UKILVPOCSA-N 497.636 3.545 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCC(C)C)C(=O)[C@@]31C 2109104 DQVJCCWXSWRHRS-AREMUKBSSA-N 460.534 3.802 0 1 JHAF biogenic CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4055491 TVBUMBYTMRZZQZ-VWNXMTODSA-N 469.969 3.959 0 1 JHAF CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(F)cc4)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 9598136 ACMZJJVOSXZGQX-YIIHUHPWSA-N 488.515 3.741 0 1 JHAF 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 12869315 AEAQHSDTCXEHCH-DFBJGRDBSA-N 477.671 3.653 0 1 JHAF C[C@H](NCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 13518551 DBFWHAOBJXLIKL-KDYSTLNUSA-N 468.601 3.732 0 1 JHAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2I)CC1 13526198 BRNFEWAEDMSDHL-UHFFFAOYSA-N 493.389 3.632 0 1 JHAF CCC[C@@H](C)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13526979 YSXLFHVYYAYXAV-MRXNPFEDSA-N 481.000 3.765 0 1 JHAF CC(C)[C@H](C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 16032812 ZFAFNVNBKLMKCY-QFQXNSOFSA-N 462.525 3.684 0 1 JHAF biogenic Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(CN4CCOCC4)cc3)nc(-c3ccc(C)o3)n2)n1 29127684 BZWHCCBCMLZMRR-UHFFFAOYSA-N 486.576 3.861 0 1 JHAF O=C(Nc1cc(-c2ccccc2)cn(CC2CC2)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 29128750 SRRARWAZSWSFNR-UHFFFAOYSA-N 484.560 3.832 0 1 JHAF CN(CC(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 40979826 LNOZNLGAFQICRV-OAQYLSRUSA-N 489.447 3.879 0 1 JHAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccncc2)CC1 45371646 QEYNQFZZJKWTMZ-GOSISDBHSA-N 451.546 3.769 0 1 JHAF O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1 49114249 NKVHCNUWDQBXDY-VWLOTQADSA-N 452.986 3.636 0 1 JHAF CC[C@@H](COC)Nc1nc(N2CCC(CNC(=O)c3ccoc3)CC2)nc2cc(OC)c(OC)cc12 82119336 PGMGREXILGNSFC-IBGZPJMESA-N 497.596 3.723 0 1 JHAF CC(=O)NCCNC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc(F)cc1 82141268 UOTWYGVQIFWOBN-UHFFFAOYSA-N 475.446 3.780 0 1 JHAF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95664909 MXLCRZSSJBTBSI-ARNLJNQMSA-N 463.484 3.835 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CN(Cc2ccccc2)C1 95868522 XKIGDSVRRHWMBV-DEOSSOPVSA-N 459.590 3.616 0 1 JHAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CCCCC2)O1)NCc1ccc(Cl)cc1 95885200 MCKFIEVSSLZOEI-QPXUXIHVSA-N 465.034 3.536 0 1 JHAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 95887993 SQXWLPKWIVAZPO-BGWNEDDSSA-N 483.609 3.502 0 1 JHAF CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1 95900315 LHJCGFYIVQCPBG-MDRHQERFSA-N 493.482 3.822 0 1 JHAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCOCC2)s1 96170188 PMFMODKPFQQXJU-UHFFFAOYSA-N 480.977 3.867 0 1 JHAF O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cc1)N1Cc2ccncc2C1 96283104 QGGGMKABEQLQRC-UHFFFAOYSA-N 462.453 3.554 0 1 JHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccccc3)CC2)C1 101441578 NMRHWRNUJPVSFE-CXGRPWHSSA-N 459.512 3.962 0 1 JHAF Cc1cc2occc2c(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)n1 116880365 GRSPAVQNQLAIED-GRGXKFILSA-N 454.615 3.750 0 1 JHAF COc1c([C@@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1ccc(S(C)(=O)=O)cc1 149047503 WOXBYLHBTDOGAZ-LLVKDONJSA-N 475.933 3.975 0 1 JHAF C[C@@H]1CC[C@@H]2C(=O)O[C@@H](CN3C(=O)c4ccccc4C3=O)CN2[C@@H]1c1ccc(Br)cc1 169363847 YRHPTZGPOAODBT-NVGWVTIJSA-N 483.362 3.812 0 1 JHAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4CC[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 195254931 QDFOJWNWQBMVOL-MWIVGIEESA-N 454.014 3.685 0 1 JHAF C[C@H](c1ccc(F)cc1)n1nc(-c2ccc(F)cc2)c2c1CCN(C(=O)N1CC[C@H](O)C1)C2 219221440 WQSMGKDEEZJLKO-IERDGZPVSA-N 452.505 3.982 0 1 JHAF Cc1c(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc2ccccn12 221043638 VBRNPACCSYLXRZ-MGPUTAFESA-N 467.398 3.865 0 1 JHAF C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(C)=O)C[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238760087 PJYXSTZVXBADRF-SJLRKFCCSA-N 456.579 3.932 0 1 JHAF N=C(N)c1ccc(Oc2cc(Oc3ccc(C(N)=O)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1 261189034 YKGKNZDUAYNALN-MXVIHJGJSA-N 487.560 3.654 0 1 JHAF COc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1OC[C@H]1CN(C)CCO1 299826030 QBXWBUHDMYPTFZ-MRXNPFEDSA-N 459.344 3.854 0 1 JHAF NC(=O)c1nc(Nc2ccc3cc(F)ccc3c2)sc1NC(=O)c1ccc(NCCO)cc1 473164850 CCWGSEUHDUKANX-UHFFFAOYSA-N 465.510 3.934 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(Br)c3[nH]2)C(C)C)cc1 586932701 IUJKEAOJDFATED-SFHVURJKSA-N 479.400 3.637 0 1 JHAF O=C(O)[C@H]1[C@H](c2nc3cnnc(O)c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012006 VZFZXRWZMBYCHL-XQZBLHQUSA-N 478.934 3.688 0 1 JHAF COc1cccc(-c2cc(F)cc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)c1 587160423 RGYHBTCJJMQVMD-UHFFFAOYSA-N 474.536 3.795 0 1 JHAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587230385 GAJYSTGZFDCXNE-UHFFFAOYSA-N 452.492 3.699 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578472 QSHDLSZGDRCMGK-KCWPFWIISA-N 471.465 3.873 0 1 JHAF COC(=O)Cc1c(C(=O)OC)c(OC)n(Cc2nc3ccccc3n2Cc2cccc(F)c2)c1OC 587944482 CRGVAQAQCWVOIE-UHFFFAOYSA-N 495.507 3.593 0 1 JHAF 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C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)(c2ccc(I)cc2)N1 587738714 QGUHVCKQSTUAGE-QGHHPUGFSA-N 476.127 3.963 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C1CN3CCN(C1)CC2(Cc1ccccc1)C3 587794934 WRSLOHKDUOZLMG-FYODLDEASA-N 470.430 3.808 0 1 JHAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2ccc(Br)cc2OCc2ccccc2)c1O 587942021 YICFQWXYNFXODM-OAHLLOKOSA-N 476.279 3.873 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(C)=O)[C@@H](C2)N(CC2CC2)CC[C@]315 1857768173 ICCKPNCNWPHSHH-LKKDXOCFSA-N 453.579 3.625 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C 2356598972 IHDHCFQKFYMCDW-ULPYFTAXSA-N 492.653 3.676 0 1 JHAF COCCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)c(OC)c1OC 2480406 UEJFGRIXDUDJOI-UHFFFAOYSA-N 456.495 3.809 0 1 JHAF Cc1c(C(=O)NCCC2=CCCCC2)sc2ncn(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c(=O)c12 2926567 GMERMOBFGIUMGZ-IAGOWNOFSA-N 470.639 3.891 0 1 JHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049750 WQWOWVKLVNVAHR-IFMALSPDSA-N 488.357 3.809 0 1 JHAF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1 13493215 OUUBTOPYBFYWPN-XQQSMPNESA-N 462.502 3.817 0 1 JHAF CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccccc4)CC3)c(=O)[nH]2)ccc1C 13522435 PHHQNJICBLTWTH-UHFFFAOYSA-N 476.621 3.915 0 1 JHAF CCCCc1nc2ccn(CC(=O)O)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13736758 MEIWZVPKRQJOOT-UHFFFAOYSA-N 483.532 3.521 0 1 JHAF N[C@@H](CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 22930332 YNZMVOHVKCATSX-HNNXBMFYSA-N 466.221 3.552 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4cccc5ccccc45)CC3)[C@H]1CO2 26644028 JNMSRIDVZNTYJE-YIXXDRMTSA-N 473.573 3.786 0 1 JHAF Cc1nc(-c2ccc(Cl)cc2)oc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29548733 UQSJXAAFIKZIPN-QKFKETGDSA-N 487.894 3.879 0 1 JHAF COc1ccc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)cc1OC 40423185 OAOVLLNMFCHNMZ-UHFFFAOYSA-N 461.566 3.542 0 1 JHAF CC(C)(C)OC(=O)n1ccc2cc(CNC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 45301323 BEGNUDOBMBZOAF-RUZDIDTESA-N 483.519 3.972 0 1 JHAF 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469.427 3.847 0 1 JHAF N#Cc1cc(C(F)(F)F)ccc1N1C(=O)COc2cc(S(=O)(=O)Nc3nccs3)ccc21 220312789 HYKNTXSQMNNDQG-UHFFFAOYSA-N 480.449 3.891 0 1 JHAF O=C(O)CN1CCC(c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)CC1 223040461 IJYXDXROHSCWAA-BQYQJAHWSA-N 498.587 3.549 0 1 JHAF CN1CCN(C(=O)[C@H]2CC[C@@H](N(C(=O)c3cc(Cl)c(N)c(Cl)c3)C3CC3)CC2)CC1 253731982 DFNPIZUBHLSPSK-FZNQNYSPSA-N 453.414 3.513 0 1 JHAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCCCc3cc(F)ccc3F)(CC1)CO2 299851991 LTRZIPYIMQJYKN-RCSZBHJWSA-N 499.533 3.709 0 1 JHAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)cc1OC 299882683 QDVQLVIEUNIOGP-ZECXDGGRSA-N 460.958 3.972 0 1 JHAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)C[C@H]3C[C@H]32)c2ncccc12 473159226 UVHFJFKAFOSNES-XMCHAPAWSA-N 486.450 3.766 0 1 JHAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586945355 DQTHZCLXYPIMSX-UHFFFAOYSA-N 452.252 3.962 0 1 JHAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Br)c1OCC(=O)N(C)C 587376100 HBWKLSIZOMQGJK-KRWDZBQOSA-N 463.328 3.522 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(I)cnn1[C@H]1CCCCO1)O2 587385392 CUTLYHUBABUFEM-HZPDHXFCSA-N 453.280 3.784 0 1 JHAF C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)c1ccc2c(O)nc(O)nc2n1 587562012 ZVLAGWYVWRLZEZ-BTGFWCOISA-N 451.567 3.947 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(C[C@@H]2[C@@H]1C(=O)O)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587583325 RSWRNGYUXAZJQM-CXZSOIHGSA-N 481.501 3.823 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cccc(I)c12 587731999 KBHCNRVYTHONPS-CQLKUDPESA-N 487.110 3.923 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587758706 DJNTZLKBZKLOPQ-BKTORNKPSA-N 475.358 3.539 0 1 JHAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C(N)=O)ccc5[nH]4)c3)CC2)CC1 618009391 OFQZIVVWFKAJGC-UHFFFAOYSA-N 488.680 3.518 0 1 JHAF O=C1Nc2cc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2 653717830 HQCQSFQMEQUXMC-UHFFFAOYSA-N 479.533 3.818 0 1 JHAF 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COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccc(O)cc2)c1 1857581753 KUGCQGNHBWCRJB-QFIPXVFZSA-N 499.567 3.987 0 1 JHAF CCCCN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]2[C@H](N2CCCC2)C1 1857644680 DPWVWCNYLHIEJF-GIWBLDEGSA-N 454.442 3.712 0 1 JHAF CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3ccc(F)cc3)[nH]2)C1 1911571003 DHDVNZCBVBNUML-IBGZPJMESA-N 453.518 3.756 0 1 JHAF C[C@@H]1CCCC=CC=C[C@H](O)C[C@H](O)CC=CC=C[C@H](OC(=O)CC(=O)O)CC=CC=CC(=O)O1 2356410032 ZJSLOGHFCRASLO-QPXUXIHVSA-N 488.577 3.718 0 1 JHAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O 2356732590 JVRIKPRMMKCTQA-ANULTFPQSA-N 467.603 3.854 0 1 JHAF CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4ccc(F)cc4)no3)C2)cc1 61902569 KCKNPDZXILBPBY-IBGZPJMESA-N 464.497 3.722 0 3 JHAF O=C(Nc1ccccc1)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1 28704905 HLMDZKBPECJZAW-UHFFFAOYSA-N 465.941 3.864 0 1 JHAF CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)C[P@](=O)(O)Cc1ccccc1 28973930 WWJADSQJTLFWMU-FYYLOGMGSA-N 474.538 3.601 0 1 JHAF COc1ccc(CNc2ncnc3c(CCO)c(OC)c(N(C)C(=O)C4CC4)cc23)cc1Cl 45349560 SCCDLMZULFWSNO-UHFFFAOYSA-N 470.957 3.820 0 1 JHAF Cc1nc2ccccc2n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)c1=O 45355668 AVQMYZHDLJWDEW-QFIPXVFZSA-N 492.938 3.864 0 1 JHAF COCCN(C)Cc1nc(-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)ns1 66073746 FYCHTHLJFDUTMG-UHFFFAOYSA-N 483.059 3.716 0 1 JHAF COc1cc2c(cc1OC)CN(CCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2 72105201 BQVXBDIRKQMZSD-UHFFFAOYSA-N 493.398 3.662 0 1 JHAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O 84587503 SEJHGGVKMSZDDH-ZQLHMVIYSA-N 479.617 3.636 0 1 JHAF Cc1cnc(NCC2CCOCC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 87613037 COTVSLZNRFXLCI-OAQYLSRUSA-N 469.973 3.735 0 1 JHAF CN(CCOc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@H](N)CC2)S(=O)(=O)CC1CC1 88261155 GPBWNJIKIOCLPN-BJKOFHAPSA-N 463.043 3.990 0 1 JHAF C/C=C/c1ccc([C@H]2[C@H](CO)N(S(=O)(=O)Cc3ccccc3)C23CN(C(=O)C2CCCC2)C3)cc1 95796749 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CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C(C)=O)cc3[nH]2)cc1 586933580 RZWHRMMHRAFBFU-UHFFFAOYSA-N 476.514 3.510 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc5ccccc5cc4[nH]3)cccc12 586935239 KSBSZMYQPKWCIT-QFIPXVFZSA-N 487.585 3.830 0 1 JHAF CC(C)Cn1c(SCc2nc3c(O)nc(N)nc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586964620 ALHUJKPFHRUCHI-UHFFFAOYSA-N 465.370 4.154 0 1 JHAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(I)cc4[nH]3)cc12 587037802 NHFMSZDXISPNSM-VIFPVBQESA-N 465.320 3.915 0 1 JHAF CCCc1nc(-c2nc3cc(S(=O)(=O)N(CC)CC)ccc3[nH]2)nn1-c1ccccc1F 587154521 CVXRYMKRBSQUCL-UHFFFAOYSA-N 456.547 3.933 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1 587183899 KWBOMPQGWXYPKV-TWGQIWQCSA-N 453.305 3.588 0 1 JHAF O=C(O)c1nn(Cc2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1I 587185954 QMVVAJGPGBWJTD-UHFFFAOYSA-N 474.258 3.690 0 1 JHAF O=C(O)CCC(=O)NC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334980 IVINFNHVFQEHCT-AHWVRZQESA-N 463.461 3.767 0 1 JHAF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)CC(=O)c1cc(C)cc(N)c1O2 587394025 PNSDXOQGZIVWIR-CPJSRVTESA-N 452.507 3.646 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Br)cc(C(=O)O)cc12 587688533 YBHGFWLEKYPCPW-MDTSDYNXSA-N 484.119 3.779 0 1 JHAF Cc1ccc([C@]2(C[C@H](C(=O)O)n3cncn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587758842 JOMMGNWYOAYORL-OHOGDBNVSA-N 473.346 3.982 0 1 JHAF CCCCc1ccc(-n2c(OC)c(CC(=O)O)c(CC(=O)O)c2OC)c(Br)c1 587937418 RDNXEMQTROSEKX-UHFFFAOYSA-N 454.317 3.854 0 1 JHAF CCOC(=O)c1nocc1[C@]1(c2ccc(Cl)cc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963027367 NWJVVIGQWIIBCI-LFPIHBKWSA-N 451.910 3.850 0 1 JHAF Cc1cc([C@@]2(Cc3ccccc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cs1 963223437 QIIKVBHAKNQIET-SKPFHBQLSA-N 466.994 3.677 0 1 JHAF CCOC(=O)C1([C@@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CCN(C(=O)OC(C)(C)C)CC1 963233117 TUFVNTDFUVVSNN-LVXARBLLSA-N 497.592 3.629 0 1 JHAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cccc(OC(F)(F)F)c2)C1 1772616795 AJNHRPHUZHBWDC-ZDUSSCGKSA-N 479.459 3.606 0 1 JHAF Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3ccc(C(=O)O)cc3)nn2)c1 1857649700 XTUUXECYBLYVQX-UHFFFAOYSA-N 453.458 3.552 0 1 JHAF CC(C)=CCC/C(C)=C/CCC(C)=CCn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1 1857742054 TYZUTYHCEMHWEJ-GCLDPNIWSA-N 461.436 3.921 0 1 JHAF CC=Cc1cc(OC)c(O[C@@H](COC(C)=O)[C@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 2356484251 OFNSXAPLPGBYCH-XZOQPEGZSA-N 476.522 3.807 0 1 JHAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356587047 WVETXGXKZHRROU-GGXKNNFWSA-N 497.698 3.606 0 1 JHAF CC(=O)O[C@@H]1C[C@@H](C)CN[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 2356678972 ZVKJYCIUIADOCW-UMOSYWHKSA-N 487.681 3.799 0 1 JHAF O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1 627476 JRWSQVZDSYOMSP-PMACEKPBSA-N 467.953 3.908 0 3 JHAF CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758650 LSUDFXUQAXJKPH-QFIPXVFZSA-N 485.625 3.949 0 1 JHAF CCS(=O)(=O)c1c(S(=O)(=O)CC)c2ccc(C(C)=O)cn2c1C(=O)c1ccc(C)cc1C 1030212 WXYLQPKAWIJTCJ-UHFFFAOYSA-N 475.588 3.577 0 1 JHAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)cc1OC 4296435 QDVQLVIEUNIOGP-OKQKXCLKSA-N 460.958 3.972 0 1 JHAF CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cccn1 13780911 DOMNHAGPHWGKAM-TVZXLZGTSA-N 498.624 3.600 0 1 JHAF CNc1cc(NC(=O)OC)ccc1NC1=C2C=CCC(OC)(OC)C2=N[C@H]2C1=CC=CC2(OC)OC 29336672 BGBPRBQNQVABJD-QFIPXVFZSA-N 496.564 3.830 0 1 JHAF CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)CCc2c[nH]c3ccccc23)CCc2ccccc21 29406941 YQKOOTWWMYRKPV-QFIPXVFZSA-N 461.562 3.906 0 1 JHAF C[C@@H]([C@@H]1CS[C@H]([C@@H]2CSC(c3ccccc3O)=N2)N1)C(C)(C)C1=N[C@@](C)(C(=O)O)CS1 59206754 PHMUZYMDFNDBMZ-FNTQYZHASA-N 479.693 3.936 0 1 JHAF in-vitro NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3ccccc3Cl)c(-c3ccc(F)cc3)n2)C1 82140959 CGDFHIGSUVIBDJ-KRWDZBQOSA-N 467.932 3.568 0 1 JHAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cc(F)cc(F)c1)C3 82196352 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CCCCOCCCNC(=O)[C@H](NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1)C(C)C 82082067 DVJPRYDMFUUGSJ-OAQYLSRUSA-N 477.627 3.905 0 1 JHAF COc1cc2nc(NCC(C)(C)CNC(=O)c3cc(F)ccc3C)nc(NC[C@@H](C)O)c2cc1OC 82119461 YYJVVGJKHWPSGS-MRXNPFEDSA-N 499.587 3.755 0 1 JHAF COc1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NCC3CCCCC3)c2cc1OC 82119764 NTNWJWVQOWDFBE-UHFFFAOYSA-N 499.637 3.941 0 1 JHAF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2ccccc2F)C1 82151763 WFSOQUGIEQGANK-PKOBYXMFSA-N 453.562 3.602 0 1 JHAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1 82153793 KVPZYDQQJGCISF-QHCPKHFHSA-N 481.593 3.632 0 1 JHAF CCC(CC)CNc1c2n(c(=O)n(CCc3scnc3C)c1=O)[C@H](c1ccccc1)CN2 82209327 XSCPNLJGDIDPNJ-IBGZPJMESA-N 453.612 3.881 0 1 JHAF CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Br)cc2)CC1 95578743 KFFUBLDRPVYLGQ-HXUWFJFHSA-N 459.384 3.714 0 1 JHAF COc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@@H](c2ccc(C)o2)C1 95585715 SCNDCKRAJYKFLQ-LJQANCHMSA-N 479.514 3.706 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(Cc5cccnc5)CCCCN4[C@H]3CO)cc2)c1 95873496 KXRXTXUVUAPZFH-SSBOKUKZSA-N 484.644 3.875 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95888773 OPCFEBKPVRKUOI-XKGZKEIXSA-N 473.913 3.839 0 1 JHAF Cc1ccc(N2C(=O)[C@@H](n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)[C@H]2/C=C/c2ccccc2)cc1 96904692 DMLYEUOJUPZLFE-WDXRYWIVSA-N 489.535 3.986 0 1 JHAF O=C(c1cccc(F)c1Br)N1C[C@@H]2CN(c3ncc4cc(F)ccc4n3)C[C@@H]2C1 116821920 HBAPTSNVGVATBX-OKILXGFUSA-N 459.294 3.879 0 1 JHAF Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O 117158775 FMIIIXHTXHNZIP-UHFFFAOYSA-N 492.454 3.700 0 1 JHAF COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169696493 CFUKEXXUXKVCLB-XZOQPEGZSA-N 489.528 3.794 0 1 JHAF Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(CC(F)F)c3N3CCC[C@@H](O)CC3)c(N)s2)c1 169699274 HLADDTAFJHGAQA-CYBMUJFWSA-N 494.543 3.905 0 1 JHAF O=C1NC[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)O1 169707218 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CN(CC(=O)O)S(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586994205 PRQUXFOCKINZSA-UHFFFAOYSA-N 474.494 3.524 0 1 JHAF O=C(N[C@H](Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(=O)O)OCc1ccccc1 587202439 IDTFZXVTCFHBJF-GFCCVEGCSA-N 458.343 3.534 0 1 JHAF CCOC(=O)C1CCN(C(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587770666 SMDVTAQWCXGJNR-YEJXKQKISA-N 455.368 3.529 0 1 JHAF COc1ccc(-c2ccc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c(O)c2)cc1OC 587925624 BUMZAKIRFMMHMQ-UHFFFAOYSA-N 453.520 3.870 0 1 JHAF CCOC(=O)C[C@@]1(c2ccc(Cl)cn2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962708620 ZWRWZCHCTOOADW-DNVCBOLYSA-N 460.811 3.689 0 1 JHAF CCOC(=O)[C@@]1(CC(=O)c2c[nH]c3ccccc23)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760132 DCVZRKRBHYGDOR-XXBNENTESA-N 458.436 3.845 0 1 JHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(N1)C(N1CCOCC1)=CSc1ccccc12 962973146 VCLSBPMVAVCDAX-KSFYIVLOSA-N 464.921 3.740 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cn(-c2ccc(F)cc2Cl)nn1 963146693 NOJCFTXCTSDSLR-HOTGVXAUSA-N 479.921 3.852 0 1 JHAF CO[C@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1NC(=O)c1ccc(Cl)s1 1772579930 WTMBDSYSYGKVRA-XWIAVFTESA-N 489.956 3.854 0 1 JHAF COc1ccc(OC2CCN(c3nc4c(nc3NC3CCC3)CN(C(C)=O)CC4)CC2)c(F)c1 1772615225 FWBUWGUMMSYEGD-UHFFFAOYSA-N 469.561 3.541 0 1 JHAF COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNCc3ccccn3)nc(C)n2)cc1OC 2356840635 MSYLSVOCLJPHIO-VJBMBRPKSA-N 459.594 3.832 0 1 JHAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356856128 RXJQWYRQNCATLM-ZDXQCDESSA-N 455.624 3.921 0 1 JHAF COc1ccc(CCN[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC 776016 INICIONUCURSFR-YADHBBJMSA-N 495.620 3.537 0 1 JHAF CCCCOCCCNC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2130346 SOLJRLWFADHTGR-WXVAWEFUSA-N 482.625 3.941 0 1 JHAF biogenic CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4039009 XVKLRASSOHGTFR-PBEJRMEISA-N 478.362 3.633 0 1 JHAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cccc3ccccc23)C1 4045430 GKQJCEKVMFFMQD-BBVXACFBSA-N 470.573 3.735 0 1 JHAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055127 ODAJGFNVKAITTD-CTNGQTDRSA-N 466.340 3.673 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1 4202226 SQAPCTCGSIQRKN-RPBOFIJWSA-N 481.637 3.667 0 1 JHAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCO 4212888 GTGQAPIEKMXNON-MOPGFXCFSA-N 457.365 3.589 0 1 JHAF O=C(O)CN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21 13732618 ATWKQVLIEKWIPD-JOCHJYFZSA-N 462.893 3.756 0 1 JHAF CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)C1CCCCC1 13799522 UWJXWBHXTPJNMN-IEZKXTBUSA-N 458.691 3.768 0 1 JHAF COc1ccc([C@H]2C=C3CNS(=O)(=O)[C@H]3C[C@@H]2OC(=O)c2ccc(C(F)(F)F)cc2)cc1 13830725 ITGLOEUDWRNRTM-AABGKKOBSA-N 467.465 3.655 0 1 JHAF CCO/C(O)=C1\C(COC[C@@](C)(O)CN)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 26479056 CPOJOHOXFOAJAM-WNIOTEMVSA-N 487.380 3.511 0 1 JHAF CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 28525410 HFDUOBCTKDZEPL-SRUNZJPISA-N 460.523 3.780 0 1 JHAF COCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951760 WZERXMDVFBGCAP-UHFFFAOYSA-N 484.459 3.644 0 1 JHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Br)cc2o1 35834736 YHVMAQQCYJWINX-UHFFFAOYSA-N 485.334 3.679 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CC2CCCCC2)CC1 40950469 KCDAAARENXDVSY-UHFFFAOYSA-N 466.022 3.886 0 1 JHAF COc1ccc(S(=O)(=O)c2ccc3ncc(C(N)=O)c(Nc4cccc(OC)c4)c3c2)cc1 45254189 HVBVNVQRXPVBHE-UHFFFAOYSA-N 463.515 3.927 0 1 JHAF Cc1cc(C)cc(Oc2c(Cn3ccc(N)n3)c(C)[nH]c(=O)c2I)c1 45255924 JQBXPBKLMPCSQS-UHFFFAOYSA-N 450.280 3.524 0 1 JHAF CC(=O)N[C@@H](C)C(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1 58519380 GMJCCMACNPNZPZ-KRWDZBQOSA-N 476.581 3.955 0 1 JHAF CC(=O)NCC(=O)N(C)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1 58581170 AJMCDEOPRMUKQX-UHFFFAOYSA-N 476.581 3.908 0 1 JHAF COc1cc(OC)cc(C(=O)NCC2(C(=O)O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1 72106223 DETZFOYSBMRQIB-UHFFFAOYSA-N 480.483 3.819 0 1 JHAF CN(C)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82071673 LHDVGNYFQUBJJO-OAQYLSRUSA-N 469.632 3.947 0 1 JHAF COc1cccc(CCNc2nc(NCCCN3CCCC3=O)nc3cc(OC)c(OC)cc23)c1 82127865 PQCLJDKWAIWWND-UHFFFAOYSA-N 479.581 3.735 0 1 JHAF C[C@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82211915 HBERFJRCLGJBRR-INIZCTEOSA-N 456.502 3.508 0 1 JHAF O=C(NCCN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1)c1ccc(F)cc1 84462583 SCAXYTUNSSYFCV-UHFFFAOYSA-N 472.568 3.925 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1ccccn1 95699712 QSEJYNGOCYTBNI-ISJBWFOZSA-N 499.677 3.940 0 1 JHAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95875440 XZCPBPMYSZSCPJ-ZONZVBGPSA-N 477.630 3.503 0 1 JHAF CCOC(=O)[C@@H]1CS[C@]2(N1)C(=O)N(C(=O)c1ccc(Cl)cc1)c1ccc(Br)cc12 96909003 PNSVEVLDPHCSFX-YWZLYKJASA-N 495.782 3.710 0 1 JHAF COc1cc2c(cc1OC)C(=O)N(Cc1coc(-c3ccccc3)n1)/C(=C/N1CCOCC1)N2 100534309 GGWPPISTYWDNNO-HZHRSRAPSA-N 462.506 3.558 0 1 JHAF O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1 103198195 LVIBSIJLHCAIBR-HNNXBMFYSA-N 476.398 3.788 0 1 JHAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)NC(C)(C)C 103216121 BIGYBMJQLJLKQS-CCEZHUSRSA-N 454.567 3.976 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)c2cc(OC)ccc2OC)C1 104529079 XRKIIDSAYSPTCK-UGKGYDQZSA-N 458.530 3.559 0 1 JHAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCc2ccccc2OC)n1 113973968 INUIUGLCVCUBPQ-FQEVSTJZSA-N 489.619 3.962 0 1 JHAF CC(=O)N[C@H]1CC[C@H](Nc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 115455706 MXMSHFXTVMUVPM-HDICACEKSA-N 458.994 3.890 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1 141058166 LFNMJQYGWLSCTA-QGZVFWFLSA-N 457.836 3.981 0 1 JHAF O=C(Nc1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)N1Cc2ccccc2C1 166442769 XLOXNDIJMXGJHH-UHFFFAOYSA-N 462.575 3.745 0 1 JHAF CCOCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696567 HYLCHUWSFDHNEZ-FCHUYYIVSA-N 477.517 3.916 0 1 JHAF C[C@@]1(c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1 217745868 SJWYDDZFJMFIGS-FQEVSTJZSA-N 498.502 3.805 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN4CCC[C@H]4C3)cc2)n1 261099376 FZGSRDNAVMFKNO-AJSBUHFISA-N 464.614 3.911 0 1 JHAF Cc1c(NS(=O)(=O)c2ccc3nc(-c4ncccc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587065801 ZMLZIQLZKFQVOP-UHFFFAOYSA-N 494.964 3.877 0 1 JHAF C[C@@]1(c2ccc(O)c(NS(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369882 QVWVAGGCAQMIQL-GMAHTHKFSA-N 457.479 3.883 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCN(CCO)CC2)cc1Cl 587541185 DODIZHQZMDOBST-OZXSUGGESA-N 480.948 3.863 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1 587767771 KSHNOCSVPWDTBK-PSLXWICFSA-N 477.374 3.574 0 1 JHAF COc1ccc(C=O)cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587785661 AUIQPHFOGLTXKN-UHFFFAOYSA-N 494.490 3.974 0 1 JHAF Cc1ccc(S(=O)(=O)N2CC3(C2)N(Cc2ccccc2)C[C@@]32NCCc3ccc(F)c(C)c32)cc1 962299566 OOACCBGFCMKPOR-NDEPHWFRSA-N 491.632 3.743 0 1 JHAF COC(=O)c1ccc([C@]2(C3CCNCC3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963173985 FSDGHNSEYUFKOC-WZONZLPQSA-N 496.913 3.988 0 1 JHAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@@H]2NCCC=C2c2ccncc2)cc1F 1772609339 GCWJWZUKVARVMV-KRWDZBQOSA-N 480.974 3.956 0 1 JHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2c(C)nn(C)c2C)C4)c1 1772640540 INYRLILDLYQQMS-SFHVURJKSA-N 463.607 3.512 0 1 JHAF C[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccc(S(=O)(=O)C(C)(C)C(=O)O)cc1 1857605574 LGLGYJLHTMNOBL-CYBMUJFWSA-N 462.955 3.960 0 1 JHAF C[C@H]1c2c[nH]nc2CN1C1=Nc2c(C(N)=O)cccc2[C@H](NCc2c(F)cccc2C(F)(F)F)N1 1857653211 XQNAZXGWQSZGGO-WIUDPPPLSA-N 487.461 3.622 0 1 JHAF CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)nc4)c3c2)cnc1OC 1857761114 IVJWGSPRTHGKQU-UHFFFAOYSA-N 454.487 3.740 0 1 JHAF CC[C@H](CO)N=c1[nH]c(Oc2c(F)c(F)c(F)c(F)c2F)nc(=N[C@H](C)c2cccc(F)c2)[nH]1 1857766967 IYCSVIOSWSHRQO-BXKDBHETSA-N 487.404 3.698 0 1 JHAF CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC3CC3)c3ccncc32)cc2cc(Cl)ccc21 1911572169 OXMCVLNQMURODU-UHFFFAOYSA-N 472.998 3.699 0 1 JHAF CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NCc3ccccc3)n(C)n2)cc1 2356835923 KVLUZHHTXPAFKB-ICDZXHCJSA-N 472.637 3.830 0 1 JHAF O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 4092277 SDSBDRMABSGERB-DEOSSOPVSA-N 460.534 3.628 0 3 JHAF COc1ccc(OC)c(NC(=O)C2=CC3=N[C@@H](c4ccc5c(c4)OCO5)C[C@@H](C(F)(F)F)N3N2)c1 104007761 JVQQLDNRMRQYQB-VLIAUNLRSA-N 490.438 3.550 0 3 JHAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccoc2)cc1OC 770292 GNEREWOBMFIBEN-UKILVPOCSA-N 463.534 3.814 0 1 JHAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Cc4cccc5ccccc45)CC3)cc21 13178744 BQEJEJITHPBQFV-UHFFFAOYSA-N 487.531 3.903 0 1 JHAF CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OC[C@H](CO)O4)nc21 13976371 KCIDXSZMKJKCSV-HNNXBMFYSA-N 498.337 3.691 0 1 JHAF biogenic COc1cc2c(cc1OC)CN([C@@H]1CCCN(CCCOc3ccc4c(c3)OCO4)C1)CC2 22445200 NVIVNAFZSPJJAX-OAQYLSRUSA-N 454.567 3.724 0 1 JHAF O=C(O)CCCC(=O)N1CC[C@H]2[C@@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1 25229670 DLSFYAYOAXZDAR-SIKLNZKXSA-N 487.915 3.672 0 1 JHAF biogenic COc1ccc(CCNC[C@H](O)COc2ccc(-c3ncc(-c4cccs4)[nH]3)cn2)cc1OC 26014442 CHGOMLLLZPHCNH-IBGZPJMESA-N 480.590 3.789 0 1 JHAF Cc1ccc(C[C@@H](CNC(=O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C 26388818 PAULSDWCWJSSBP-QFIPXVFZSA-N 488.650 3.782 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)OCCCCOC(=O)CCCN3CCN(C)CC3)ccc2c1 29253109 CRFOTIFBMBVZOO-NRFANRHFSA-N 470.610 3.846 0 1 JHAF O=C(c1ccc(F)cc1)[C@H]1CCN(CCn2nc3n(c2=O)CCCC3)C[C@@H]1c1ccc(F)cc1 29569547 IDCGUXMXNTZBLV-XZOQPEGZSA-N 466.532 3.648 0 1 JHAF COc1cc(NC(=O)c2cn(Cc3ccc(F)cc3)c3ccc(O)nc3c2=O)cc(OC)c1OC 73140927 WVFRFNFTIXMQOE-UHFFFAOYSA-N 479.464 3.568 0 1 JHAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4C)cc3C(=O)N2C)O1 95600970 DVZUZGMOKBYCQG-UCNVEGJOSA-N 467.522 3.583 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95687937 MZTUVCNMNHWJBB-FUMQJTLXSA-N 471.573 3.790 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H]1CO2 95888919 SBSTUTGJGVEBLG-NKXAJQEDSA-N 479.577 3.683 0 1 JHAF CN1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1 96170180 ACIPEWCYFWFMJZ-UHFFFAOYSA-N 487.991 3.721 0 1 JHAF Cc1c(S(=O)(=O)N[C@H]2CCN(Cc3cc4[nH]cccc-4n3)C2=O)sc2ccc(Cl)cc12 100754602 IBUYULCNCPHRJE-KRWDZBQOSA-N 474.995 3.770 0 1 JHAF CCCC(CCC)Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101033590 DFFVDXZIODXDSE-UHFFFAOYSA-N 454.552 3.780 0 1 JHAF CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1[C@@H]2CC[C@@H]1CC(c1ccccc1C(=O)O)C2 101467815 RHYGUZJYXTZJDR-TZBSWOFLSA-N 491.632 3.867 0 1 JHAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc4ccccc4n3)n[nH]c2C1(C)C 114184647 CRWSNQPVDJSLLC-WMZOPIPTSA-N 473.581 3.549 0 1 JHAF Fc1cc(F)c(CN2CCN(c3nc4ccncc4nc3Nc3cccnc3)CC2)cc1F 144530411 NUYNRCFWKMETQS-UHFFFAOYSA-N 451.456 3.903 0 1 JHAF COc1cccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)c1 169361398 OVDBMYJIRRBBKC-DXBVXKBHSA-N 452.570 3.960 0 1 JHAF COc1cccc([C@H]2[C@H](C(=O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2c2cc(C)on2)c1OC 169688267 GINIZLFHHANHKN-RTWAWAEBSA-N 490.468 3.911 0 1 JHAF COc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cccnc4)c3)ccnc21 169703544 DDGSMHLGJBZJTF-UHFFFAOYSA-N 453.506 3.899 0 1 JHAF CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S[C@@H]3CC[C@H](C(=O)O)C[C@H]3O)n2C)ccn1 299866164 OOLTXYZDVJJMMZ-QXAKKESOSA-N 484.553 3.953 0 1 JHAF COCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 299886711 XQWZSCAVUJBFBU-BXIUTXANSA-N 453.543 3.911 0 1 JHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(Cl)cc3[nH]2)cc1 586933598 TWMKPSVQMAFVBE-UHFFFAOYSA-N 468.922 3.960 0 1 JHAF Cc1cc(Cl)cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586934700 DLRDUHFRSGBGNT-OAHLLOKOSA-N 476.407 3.632 0 1 JHAF COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758449 XFTBBXZEWJUJFI-FPTDNZKUSA-N 479.346 3.807 0 1 JHAF CCOC(=O)c1cc(OCC)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1OCC 587946483 VPERMAHBCQDFGK-UHFFFAOYSA-N 474.514 3.922 0 1 JHAF Cc1cc(-c2cc(S(=O)(=O)N(C)C)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12 1857566293 HLJKSGJUPKVYRB-UHFFFAOYSA-N 459.474 3.924 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1O 2356406455 WYFIQVNXXJQURD-NEWJYFPISA-N 487.522 3.765 0 1 JHAF CC[C@H](C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@](O)([C@H](C)OC(C)=O)[C@@]12C 2356662242 ISTGJAJSYUTWNZ-DFPQLLKASA-N 494.669 3.755 0 1 JHAF COc1ccc(-c2cc(=O)c3c(o2)O[C@]2(C)CC[C@@]4(O)C(C)(C)[C@@]5(O)CC[C@@]4(CO5)[C@H]2C3)cc1 2356717456 RSYBHADEANEJMV-COAUUZIYSA-N 468.546 3.675 0 1 JHAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 756321 WXCSSCBFLMJDDL-XMSQKQJNSA-N 452.599 3.810 0 1 JHAF Cc1ccccc1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 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CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587848293 HWYFGHHTJOBSEC-MPBGBICISA-N 472.424 3.634 0 1 JHAF O=C(C[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)c1ccc2c(c1)OCO2 962971009 RZFMGIPISDIKIN-HXPMCKFVSA-N 477.769 3.976 0 1 JHAF CCOC(=O)c1c(N)oc(C)c1[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189516 WYDYRRLUSFZPHS-DJJJIMSYSA-N 460.836 3.882 0 1 JHAF CNC(=O)C1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1 1772598692 WHKSEYYFCPJUSL-RSXGOPAZSA-N 452.618 3.626 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)CO)cc21 1857602480 UMTQRFLJCXVMAE-UHFFFAOYSA-N 465.500 3.698 0 1 JHAF CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NC=Cc1c[nH]c2ccccc12 2356380179 UTJKZLHQWWNPPP-CLJLJLNGSA-N 474.605 3.875 0 1 JHAF CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1 61902869 XCUGISJIEILLQU-OAQYLSRUSA-N 469.028 3.738 0 3 JHAF CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OCOC)cc2)Cc2c1cccc2C(F)(F)F 13450748 IQBXJACWRXMBFK-PGRDOPGGSA-N 480.483 3.512 0 1 JHAF CC(C)NC(=O)Nc1cccc(CN2C(=O)[C@H](NC(=O)Nc3cc[nH]n3)CCc3ccccc32)c1 13799015 KPMNHOSZCODXRZ-HXUWFJFHSA-N 475.553 3.609 0 1 JHAF CCCCc1nn([C@@H](C(=O)OC)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832688 IXFBVYXKLIHYTD-HSZRJFAPSA-N 489.580 3.653 0 1 JHAF CC(C)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 16042567 RKIAKJHEHLEGBC-VWKPWSFCSA-N 492.498 3.539 0 1 JHAF biogenic CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1 20216245 VNLONNCPSRPQEM-UHFFFAOYSA-N 478.574 3.520 0 1 JHAF O=C(NC[C@@H]1CCCN1Cc1ccc(F)cc1)c1cc(I)cc2c1OCC2 26381493 YLNWTPBWQPADOJ-SFHVURJKSA-N 480.321 3.760 0 1 JHAF CCO/C(O)=C1\C(COC[C@@](C)(O)CO)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 26480246 HZQOMUFDPLLZFN-WNIOTEMVSA-N 488.364 3.545 0 1 JHAF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 39035808 RLODFSODJNFIMP-STGSRIEASA-N 460.655 3.934 0 1 JHAF CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 40421952 PXGJPRXHBFMPLD-RGFCBMLDSA-N 460.574 3.975 0 1 JHAF COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(CC[C@H](C)c1ccccc1)C2 45339253 LAJMWCASRKUMKA-KRWDZBQOSA-N 462.637 3.871 0 1 JHAF CN1CCC[C@@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82081133 SKSQPSVZSALVIJ-NHCUHLMSSA-N 464.591 3.865 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 82199808 ZKDDQJNDRDQNKP-KKUQBAQOSA-N 483.653 3.871 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82219812 SORQHEDFBMKMGK-QAPCUYQASA-N 473.035 3.626 0 1 JHAF COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@]3(OC)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 85834694 WNBKPKUETXQBPU-FGGBXUGGSA-N 476.522 3.572 0 1 JHAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95832670 KCNSNDYEXGJQPQ-GXZWQRSESA-N 494.514 3.789 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95889019 CSQGJZBEQSOQQP-HQRMLTQVSA-N 473.913 3.839 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1 95892127 YGUFTQFNTCYJBX-XKCSPQBFSA-N 499.995 3.889 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95892724 MPULVBUDJGIXBK-KPFFTGBYSA-N 492.450 3.813 0 1 JHAF CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95899134 IVUAVXPBXQRVFC-IXFSTUDKSA-N 487.037 3.634 0 1 JHAF C/C=C(\C)C(=O)O[C@@H]1[C@]23O[C@@]2(C[C@@H]2CC[C@H](OC(=O)/C=C\SC)[C@@H](C)[C@@]21C)OC(=O)[C@@H]3C 100774372 DDMWYCBISCBTIJ-QBBOAMJDSA-N 464.580 3.767 0 1 JHAF endogenous,in-man C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\[C@@H]3OC(C)(C)O[C@H]3CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 101700922 VMHRANMFBZFIPY-CNRKXILMSA-N 495.638 3.824 0 1 JHAF CC(C)C(=O)c1ccc(N2[C@H]3CC[C@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCC4CC4)c2)C3)nc1 103030015 DEZXHSQOWQWVKJ-VXKWHMMOSA-N 489.620 3.771 0 1 JHAF O=C(NCCNS(=O)(=O)c1cccnc1)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 113661689 ASSBJBDALLTKNV-UHFFFAOYSA-N 492.532 3.783 0 1 JHAF O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1 113755815 UISONOSIQKJKKZ-UHFFFAOYSA-N 471.395 3.989 0 1 JHAF C[C@@H]1CN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(C)(=O)=O)cc2)CCN1 118253401 YGGGTCCGYXPMGO-UBWHGVKJSA-N 455.407 3.735 0 1 JHAF CC(=O)O[C@@H]1[C@@H](O[C@@H]2CC[C@@H](C)[C@]3(C)C[C@H](/C(C)=C/C=C/C(C)(C)O)CC[C@@H]23)OC[C@@H](O)[C@H]1O 140454179 MRYOFKDORPTZIE-BUVAOQRVSA-N 480.642 3.507 0 1 JHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6C[C@H](C)O[C@@H](C)C6)ccc5[nH]4)c3N)ccc2[nH]1 149888477 NMNCNSNYQUWXHG-GJZGRUSLSA-N 497.559 3.601 0 1 JHAF NC1=N[C@@](c2cc(NC(=O)c3ncc(CC(F)F)cc3Cl)ccc2F)(C(F)F)COC1 169707631 LDQBTKLAXSSWHP-IBGZPJMESA-N 462.806 3.782 0 1 JHAF CCNc1ncc(-c2ccc([C@](C)(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)cn1 200229245 SRXUXZDZJCWVJC-SANMLTNESA-N 486.580 3.626 0 1 JHAF C[C@@H](O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(F)c1 221380498 MXBZZFKFYONNMS-UCTFYNGLSA-N 495.527 3.644 0 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JHAF O=C(Nc1cccc(Cl)c1)[C@@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 16042370 VEKLKEOHWPSIMO-ZRCGQRJVSA-N 490.991 3.880 0 1 JHAF biogenic COc1cc2nc(N(C)CCCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC 27628134 UDTWXACAZONAFI-UHFFFAOYSA-N 455.559 3.981 0 1 JHAF CCN(CCOCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 28766573 WXDWHNFXRKMQND-QFIPXVFZSA-N 457.567 3.765 0 1 JHAF Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3CN(C)C)nc(-c3ccc(C)o3)n2)n1 29041692 XDIDHYHAQWZUJJ-UHFFFAOYSA-N 460.538 3.927 0 1 JHAF CCn1nnc(-c2sc(NC(=O)Cc3ccc(OC)c(OC)c3)nc2-c2ccccc2)n1 35902501 SZZOCASQZRDVMZ-UHFFFAOYSA-N 450.524 3.682 0 1 JHAF CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 36066343 QPLIHXLWMJVEKT-AWCWVVDISA-N 479.621 3.640 0 1 JHAF O=C(Nc1n[nH]c2cc(C(=O)NCc3ccccc3)sc12)c1ccc(N2CCOCC2)cc1 36474221 ALRLAFCAGBGISV-UHFFFAOYSA-N 461.547 3.643 0 1 JHAF CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 50806716 CAZVVCZBZBBFDU-VQTJNVASSA-N 484.641 3.732 0 1 JHAF biogenic O=C(O)CN1CCN([C@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 71317702 AIVGHFSEWWFEAR-VWLOTQADSA-N 491.975 3.953 0 1 JHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCN)cs1 82071645 WUCKMFFAGWMNPT-FQEVSTJZSA-N 485.631 3.743 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C 95679295 CCSGNKOJECXZTG-OUDXUNEISA-N 494.636 3.826 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](OC)CN(C)C2=O 95796162 KLQKGCQUDAKEQP-FTRWYGJKSA-N 473.536 3.794 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O 95853183 MGUNUKVHMOQBTG-VWKPWSFCSA-N 485.547 3.530 0 1 JHAF O=C(Nc1cc(F)ccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@H]2C1 95873868 XNNMBMLPDQOQSL-UBFVSLLYSA-N 479.531 3.878 0 1 JHAF C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)c1ccccc1 95899652 YXOZCKNWIXJXGW-SAJFADKASA-N 464.562 3.687 0 1 JHAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NCC(F)(F)F 95900964 JNBFYQYHHCPVEU-DIZIXXEVSA-N 497.445 3.533 0 1 JHAF O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@H](O2)[C@H]1CNC(=O)CNC(=O)CCCC1CCCCC1 100665014 FROYJQAZOBNQDJ-JTCPLLLCSA-N 462.631 3.964 0 1 JHAF COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2c(C)noc2C)c1 138161933 LUBLPGZGNBRWFW-UHFFFAOYSA-N 483.550 3.713 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(OC)c3F)cc2[nH]1 141571957 VETJYUNLKSAQFW-DEOSSOPVSA-N 462.437 3.743 0 1 JHAF COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1OC1CCOCC1 141913131 XKTZEKFEXFUACU-SJLPKXTDSA-N 463.534 3.767 0 1 JHAF CC[C@@H](C)C[C@H](C)/C=C(\C)[C@H]1O[C@@H](C2=C(O)[C@@H]([C@]3(O)CCC(=O)C[C@H]3O)CN(C)C2=O)CC[C@@H]1C 169369952 ZAOBGQIVGLMBGW-VSCPYEOASA-N 491.669 3.934 0 1 JHAF COc1ccc(-c2c3c(nn2C)CCc2cnc(Nc4cnn(C5CCN(C(C)=O)CC5)c4)nc2-3)cc1 169702263 TVPNAVAKVYZWEN-UHFFFAOYSA-N 498.591 3.775 0 1 JHAF Cn1cc(C(=O)c2cncc(NC(=O)Cc3cccc(OC(F)(F)F)c3)c2)c2cncnc21 169707727 WLNJFQMMBGWVDS-UHFFFAOYSA-N 455.396 3.674 0 1 JHAF COc1ccc([C@H]2[C@H]([C@@H](O)c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 299827934 PAQOIRYSVUITCE-SGNDLWITSA-N 465.502 3.864 0 1 JHAF CC/C(C)=C/C(=O)O[C@H](C(=O)[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/[C@H](C)C(=O)O)O1)[C@@H](C)CC(=O)O 473169844 OGFVGXHKWVSOCS-ZERWQQTESA-N 496.597 3.536 0 1 JHAF COC(=O)c1ccnc2[nH]c(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)nc12 586970399 ZFAFAZJTPVLENB-ZIAGYGMSSA-N 464.551 3.594 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(O)c(I)c2)N1 587737966 IPRIKYJQFHNBGK-JKYUHCHBSA-N 463.088 3.917 0 1 JHAF C[C@H]1C[C@H](C)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 587799880 ZOBCGUPKKXKXNI-XWRFCFPJSA-N 495.433 3.804 0 1 JHAF O=C1CN(C(=O)OCc2ccccc2)C[C@@]2(C1)NC1(CC1)Cc1ccc(Br)cc12 961616477 RYABZJGDTWFKII-HSZRJFAPSA-N 455.352 3.934 0 1 JHAF CC(C)(C)OC(=O)N1CCO[C@H]([C@]2(C3CC3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)C1 962710518 LSYXDHNRADVYCA-KGVIQGDOSA-N 488.478 3.685 0 1 JHAF Cc1ccc([C@H]2NC(=S)NC3=C2[C@]2(N[C@H](C(=O)O)Cc4cccc(F)c42)c2ccccc23)cc1 962908167 UDUQSOWSCWKGGS-OSADXMDESA-N 471.557 3.920 0 1 JHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2cc(Br)ncc2Br)N1 963224474 COGDRVYVEMRXIL-RDJZCZTQSA-N 463.129 3.843 0 1 JHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1csc(C(C)(C)C)n1 1857620332 DMBVPCFCSBESBS-UHFFFAOYSA-N 478.578 3.807 0 1 JHAF Fc1cccc(-n2cnc3c(NCc4nc5ccc(F)c(F)c5[nH]4)nc(N4CCOCC4)nc32)c1F 1857763354 HNKJXRKOTXBIOV-UHFFFAOYSA-N 498.444 3.697 0 1 JHAF CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321 2356549205 VFEKKHXLJKMKBO-UFGUEXLCSA-N 491.628 3.946 0 1 JHAF COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(C)=O)CC2)c1 8619030 CVNGKRNRIUHCAW-KKXNLOMOSA-N 499.633 3.716 0 3 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61897013 UWENAOJXPIHWHD-LJQANCHMSA-N 487.430 3.973 0 3 JHAF COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)Nc4ccc5c(c4)OCO5)=CC3=N2)cc1 100472206 CEZMQBTVNXJPMO-BEFAXECRSA-N 460.412 3.541 0 3 JHAF COc1ccc(CCN[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1OC 771267 RAVFYRFADJUIMN-QFIPXVFZSA-N 468.594 3.735 0 1 JHAF CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841087 FEQKAHORKQMJQQ-RVRKADHMSA-N 479.687 3.848 0 1 JHAF biogenic CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)cc2F)C1 4077038 RUFNVTABOHOGMG-LRQRDZAKSA-N 464.324 3.961 0 1 JHAF O=c1nc2n(c(=O)n1CCN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)CCCC2 13447925 WBERZCGCXBHCMX-UHFFFAOYSA-N 478.543 3.617 0 1 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C[C@H](C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 13583074 YNJHSSRWLNKKML-BDKRGJGYSA-N 475.674 3.677 0 1 JHAF CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 26970857 KYEMJWAZJLHACI-JAXLGGSGSA-N 468.598 3.812 0 1 JHAF O=C1N[C@](c2ccccc2)(C2CC2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1 49089078 LYCDBPBFEXVJIO-RUZDIDTESA-N 452.986 3.709 0 1 JHAF COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@H](Cc1ccc(F)cc1)N2 84709393 VJYXYVOGFBAOEV-OAQYLSRUSA-N 451.473 3.970 0 1 JHAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@H](C)CO2 95689413 BLKNSIVDUMMEFS-DFIYOIEZSA-N 489.657 3.658 0 1 JHAF Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(Cl)c2)n1 100098048 KRURVPHOIGLEOS-FZNQNYSPSA-N 486.935 3.657 0 1 JHAF CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1 103299914 HJXXLWJVOUFOKH-SFHVURJKSA-N 491.997 3.936 0 1 JHAF C[C@@](O)(CN1CCCN(C2CCC2)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 148551137 ATFVOFZNOWKLOI-HSZRJFAPSA-N 463.550 3.629 0 1 JHAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OCC(F)(F)F)c2)n(-c2ccccc2)n1 169707149 NLUJCVHQAPNOFR-KDOFPFPSSA-N 458.440 3.801 0 1 JHAF CNCCOc1ccc2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@H](c3ccccc3)C[C@H](O)[C@@]21O 299869984 GIVVAJOKWGVZMD-ZCLKUGBOSA-N 451.950 3.962 0 1 JHAF in-vivo CNS(=O)(=O)c1ccc(CCc2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)cc1 586945786 BIEOEQMQJMHVIB-UHFFFAOYSA-N 482.537 3.926 0 1 JHAF CCOc1ccccc1[C@@](N)(c1nc2cc(I)cnc2[nH]1)C(F)(F)F 587093898 ZRDNPDJULISONM-OAHLLOKOSA-N 462.213 3.726 0 1 JHAF CC(C)Oc1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 587139931 TXNNVMIMRMCQDR-UHFFFAOYSA-N 498.374 3.940 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587807294 MPPBGQIQTXIARL-LAJNKCICSA-N 450.304 3.772 0 1 JHAF Cc1nn([C@H]2CCS(=O)(=O)C2)c2ncc([C@H]3c4ccsc4CCN3Cc3ccco3)cc12 962702652 FZULHUBBMKPOOY-JTSKRJEESA-N 468.604 3.902 0 1 JHAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(C)C3CC3)c(O)c2C(=O)O1 962972479 RSQDJOIMKDBVLD-KGOAWKPQSA-N 469.921 3.924 0 1 JHAF COc1c(I)cc(Br)cc1[C@@H]1NCCc2nc3ccccn3c21 962991035 DGXNZRNJHVCHOT-HNNXBMFYSA-N 484.135 3.945 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4-c4ccccc4)C3)n2)c1 1772585137 AYAZMXMLXGGJHY-UHFFFAOYSA-N 452.518 3.909 0 1 JHAF CS(=O)(=O)CCCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772617829 MRPKHPKDPZSJMP-UHFFFAOYSA-N 453.442 3.605 0 1 JHAF C[C@H](NC(=O)C1(O)CC1)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772657973 YAZILVSCXMNOCM-JTSKRJEESA-N 456.533 3.981 0 1 JHAF CC[C@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1 1857633295 HALBCWFZUWLZIA-AWEZNQCLSA-N 465.988 3.644 0 1 JHAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356394737 HLGCVGKIHRVLCF-DWQJTFDBSA-N 475.486 3.992 0 1 JHAF CC(C)[C@@H]1[C@H](O)[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=C(C[C@H]3O)C(C)(C)[C@H](O)CC1 2356552177 HOBVESLWRRPRSW-BYHAAITLSA-N 474.682 3.584 0 1 JHAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)c3ccco3)C2)c1 4313763 NSWIOIKGPJVRQN-DQEYMECFSA-N 491.588 3.731 0 1 JHAF COc1cc(O)c2c(c1)CCc1c(O)cc3c(c1-2)O[C@@H](c1cc(OC)c(O)c(OC)c1)[C@H]3CO 13380130 GQYIDNGAAYLXIV-GKVSMKOHSA-N 466.486 3.804 0 1 JHAF biogenic O=c1ccn([C@H]2C[C@H](F)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 13673356 YQCHGQGDXXQRSN-BFLUCZKCSA-N 471.532 3.744 0 1 JHAF Cc1ccc([C@@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1 13674903 ISAYVWZUNKTFRK-CYXNTTPDSA-N 475.633 3.717 0 1 JHAF CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(CN)cc4)c3)cc21 14954318 GEUNAFQIZOWNSN-UHFFFAOYSA-N 470.493 3.587 0 1 JHAF C[C@H](C[C@@H]1C(=O)N(C)[C@](O)(C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 15148570 SCZVSPHRZSPBCV-HNBLOZHYSA-N 477.043 3.767 0 1 JHAF biogenic COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)c1 15953614 HXSOYPFHHYRPNI-ZEQKJWHPSA-N 461.562 3.677 0 1 JHAF biogenic 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 15958291 DJMWWTLJPAMPTC-XZOQPEGZSA-N 458.647 3.501 0 1 JHAF biogenic COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)C4CCCCC4)C[C@@H]2C(=O)N3)cc1 25195543 RMPSDSXMIKJREM-HYBUGGRVSA-N 461.562 3.984 0 1 JHAF biogenic CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1 27878628 UCUWBWHRRQVJDP-BWKNWUBXSA-N 493.560 3.639 0 1 JHAF O=C1[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-n2cccn2)cc1F 28979444 ILGUTMWZAPDUFC-OAQYLSRUSA-N 484.940 3.902 0 1 JHAF C=C[C@]1(C)CC(=O)[C@@H]2[C@](C)(O1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]21C 34088873 DCALPWFJQOAZCX-VJVCMLDKSA-N 478.582 3.547 0 1 JHAF biogenic Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@](=O)(Oc2ccccc2)Oc2cccnc2)O1 43121701 IQCHQKJBOAEBJD-LTXJRRRASA-N 468.410 3.764 0 1 JHAF CC(C)N1CCC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1 55646898 DHDLGBHAWVJLTH-VBKZILBWSA-N 466.032 3.628 0 1 JHAF CCNc1nc(N2CC[C@H](NC(=O)c3ccc(OC(C)C)cc3)C2)nc2cc(OC)c(OC)cc12 82119169 DUYKVANJRIUECN-SFHVURJKSA-N 479.581 3.875 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 82197742 PJQYLIHMAMVZGF-AIPHPIBHSA-N 494.632 3.948 0 1 JHAF C[C@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82208618 VCGMYXIKMZLWEO-JHMXWDHMSA-N 464.610 3.794 0 1 JHAF CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Br)cc3C2)C1 95594140 MNQOOKMQPFXMOG-VILWBRSESA-N 477.443 3.676 0 1 JHAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO 95678176 XCDRDXJNPKYISK-DLVCFXQMSA-N 496.391 3.739 0 1 JHAF CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 95869048 PWUVIWLQDBWLGT-NMVJMZGASA-N 497.636 3.892 0 1 JHAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1 96270864 SUADQWNXJXYSAE-DNQXCXABSA-N 461.580 3.964 0 1 JHAF O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1 103662075 UDMZBMGUPOOPJN-RDKICWGTSA-N 480.952 3.617 0 1 JHAF CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cnc(OC)nc4)cc23)c1F 113516637 QDIMNRNQAKCATG-UHFFFAOYSA-N 469.498 3.550 0 1 JHAF N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(O)c(F)c3)CC2)C1 118804261 FSMLEFFQVXGPGK-UHFFFAOYSA-N 499.550 3.500 0 1 JHAF COCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146683968 DSHHMKZISVPJGX-UHFFFAOYSA-N 489.500 3.992 0 1 JHAF COC(=O)C1=C(C)N=C2C[C@H](c3ccc(OC)cc3)[C@H](C(=O)OC)C(O)=C2[C@@H]1c1ccccn1 169310158 MLKDIKHDPCFZKG-VOQZNFBZSA-N 462.502 3.864 0 1 JHAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cc[nH]c3)cc2)[C@@H]1c1ccccc1OCCO 169695222 LTYKDRVVAAFCCQ-XZOQPEGZSA-N 460.530 3.941 0 1 JHAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCOCC3)c(Cl)c2)CC1 205124421 PMZJKROETPVAPK-UHFFFAOYSA-N 489.844 3.924 0 1 JHAF COc1cccc([C@H](c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)CC2=O)c1OC 210352427 BYEIXIKFOVPWNG-HSZRJFAPSA-N 474.565 3.643 0 1 JHAF C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C 299887931 ZQLKTWMFWPEVKA-MMVJOZEXSA-N 490.648 3.896 0 1 JHAF Cc1ccc(-c2nnc(SCc3nc4cc(I)cnc4[nH]3)n2C)cc1 586965866 SVNCYVFKAXQSHG-UHFFFAOYSA-N 462.320 3.959 0 1 JHAF O=C1c2ccc(O)cc2O[C@](c2cccc(Br)c2)(C(O)O)[C@H]1c1ccc(F)cc1 587323232 QFBIFSOKWHFHGF-UGKGYDQZSA-N 459.267 3.859 0 1 JHAF CCOC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572202 OKHAMSHJOIQIMC-KCWPFWIISA-N 491.496 3.972 0 1 JHAF COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3cc(Cl)c(F)cc23)c1C(=O)OC 587632369 VLFJTZITZWPIEV-UHFFFAOYSA-N 472.816 3.510 0 1 JHAF COC(=O)Cc1ccccc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587783336 OTYAPKXQHNGXOA-UHFFFAOYSA-N 497.599 3.945 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3CCCS3(=O)=O)cc2)N1 587845766 SDSABLUEEIQENA-ZUOKHONESA-N 453.377 3.926 0 1 JHAF CCOC(=O)c1ccc([C@@]2(C(F)(F)F)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)o1 963136566 GDTVVXAPXHZSPD-WLRWDXFRSA-N 490.456 3.965 0 1 JHAF COc1ccc(C(=O)Oc2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)cc2OC)cc1 963488902 GTZQMMMYUOOOGN-GBXCKJPGSA-N 463.486 3.625 0 1 JHAF CSc1ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1 963706108 UIDGSICPBKGNPW-KMDXXIMOSA-N 462.571 3.611 0 1 JHAF CC(=O)c1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1Oc1c[nH]c(=N)s1 1857539289 MEHBUNGTKCSOTD-QCDXTXTGSA-N 454.327 3.979 0 1 JHAF O=C(NCc1ccccc1N1CCCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857573775 UHVHYOXGSGAEEB-UHFFFAOYSA-N 460.607 3.882 0 1 JHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356300611 NVGALWKFFANIGZ-SLQPCKNISA-N 462.521 3.728 0 1 JHAF CCCC(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)CC(C)=CCC[C@@H](C)[C@H]2CC[C@@](C)(O2)[C@@H]1OC(C)=O 2356420996 VJBRDORLUIZCKL-CHWQFLDISA-N 478.582 3.896 0 1 JHAF COc1cc(C=CC(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(OC)c(O)c2)ccc1O 2356528467 XDTJJIJEOFWRLC-UKILVPOCSA-N 496.468 3.533 0 1 JHAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCCO)C[C@H](c3ccc(Cl)c(F)c3)N12 2356603083 XGUFZHQNRYOPGP-ABDYDURRSA-N 471.960 3.887 0 1 JHAF CSCC[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)c1nc2ccccc2[nH]1 2356766279 UVXNXGKDQMTZNU-GOSISDBHSA-N 471.579 3.579 0 1 JHAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C 61959761 MTQCSFLKKIWUPW-WEGMGINNSA-N 485.334 3.919 0 3 JHAF Cc1cccc(C)c1N1C(=O)c2ccccc2NC(=O)[C@@H]1C(=O)Nc1ccc(N2CCOCC2)cc1 95601312 CZJLGLKZSJPZPQ-VWLOTQADSA-N 484.556 3.746 0 3 JHAF C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 6718194 DSCWBCYOOWFVSG-MPBPSAADSA-N 495.664 3.549 0 1 JHAF COc1ccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)NCCc2cccs2)C3)cc1 12041504 KQORFNAPIBSSGZ-AWEZNQCLSA-N 455.561 3.570 0 1 JHAF C[C@H](NC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)C12CC3CC(CC(C3)C1)C2 20466526 QUDHORGVNTYCBA-KSKOPSKJSA-N 457.644 3.602 0 1 JHAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(NC(=O)NC3CCCCC3)ccc2=O)cc1 25435860 HFEYGANDTKJBKW-MJGOQNOKSA-N 464.566 3.571 0 1 JHAF biogenic O=C(O)C[C@@H](CCC1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2 28365716 UTZKZXUOMXIIQE-OAQYLSRUSA-N 479.577 3.988 0 1 JHAF CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N/C=C\c1c[nH]c2ccccc12 29409703 UTJKZLHQWWNPPP-HXQIJUORSA-N 474.605 3.875 0 1 JHAF Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC1CCC1)C2 43197652 HHVKWRGBSXPPJI-UHFFFAOYSA-N 488.379 3.886 0 1 JHAF CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NCc1ccc(C(=O)O)cc1)CO2 45319598 DAQQSGSNPDYKBD-BOUDZANMSA-N 459.539 3.687 0 1 JHAF C[C@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)C[C@H](c2cc(F)cc(F)c2)CC1 49035386 CGDIEFVZLOERLL-HUUCEWRRSA-N 482.487 3.852 0 1 JHAF COC[C@H](C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)Nc1ccc(C)nc1)CC2 68248114 CKXJXJHXOYNPTD-HNNXBMFYSA-N 468.945 3.899 0 1 JHAF COc1cc([C@@H]2C(C)=NN(C(C)=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 72108225 PZBBDCLPVXYVJM-VXKWHMMOSA-N 458.511 3.801 0 1 JHAF CCNc1nc(NCCCCNC(=O)Cc2cc(OC)ccc2OC)nc2cc(OC)c(OC)cc12 82119836 WLEGRAHAUCCKDH-UHFFFAOYSA-N 497.596 3.647 0 1 JHAF CCN1CCN(c2nc(NCCCN(C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82136548 PRUFNYQYJMGXKU-UHFFFAOYSA-N 464.614 3.727 0 1 JHAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143892 PPPRXJYKHQWQME-CALCHBBNSA-N 454.571 3.888 0 1 JHAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1 82213459 QHDVKHYXDIJBRM-UKILVPOCSA-N 496.652 3.897 0 1 JHAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccc5ccccc35)C4)cc2)CC1 95605884 FNZJXWNYPHHXPN-UHFFFAOYSA-N 494.599 3.652 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(=O)c2cccnc2)CC1 95662986 MWMDZXHHAMDPIA-XMMPIXPASA-N 474.605 3.515 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@H](CCNC(=O)c2ccc(F)cc2)O[C@@H]1CO 95677432 ONEMPWMAPHHZJV-LSTHTHJFSA-N 484.355 3.983 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95680695 SFWDOJMIGHBNHY-RNHFSVANSA-N 497.640 3.619 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95798508 OYQKYLADJSEEFH-QYWGDWMGSA-N 485.547 3.794 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1 95899466 JETZGDKYBDLJGY-RESCMLIYSA-N 493.604 3.842 0 1 JHAF Nc1nc2c(CCNCC3CCCCC3)c3[nH]c(NCCc4ccccc4)nc3cc2c(=O)[nH]1 95920855 MTBBEHDSALYQRB-UHFFFAOYSA-N 459.598 3.749 0 1 JHAF in-vitro CC(=O)N1CCc2cc(CCN3CCN(c4cccc5cc(C(=O)N6CCC6)oc45)CC3)ccc21 114868993 JJFIAOXNXKGGSA-UHFFFAOYSA-N 472.589 3.552 0 1 JHAF CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)O)OC1=O 169368554 IJPJCRAUPZATAY-RPXSHUHRSA-N 494.625 3.647 0 1 JHAF CC(C)N1C(=O)[C@@]2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1 201224361 ATHCKLTWBPRHJY-QHCPKHFHSA-N 454.368 3.920 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncc[nH]c2=NCCO)cc1 474609279 ORXVVROJGFXMHK-UHFFFAOYSA-N 460.987 3.721 0 1 JHAF O=C(O)Cn1cc(I)c(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)n1 587186507 YVPOFBSXTSRSCI-UHFFFAOYSA-N 470.576 3.788 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)cc1)([C@@H](C)N1C(=O)CCC1=O)O2 587371180 JDZFIZOLSCJHDP-MCMMXHMISA-N 457.324 3.738 0 1 JHAF C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(CC2OCCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577177 JLXWMPPGFDBBGN-LYWOYCCESA-N 471.506 3.769 0 1 JHAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587580318 BYUGWEUFSFRVFI-OSADXMDESA-N 459.498 3.788 0 1 JHAF CCOC(=O)CCC(=O)NC[C@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587755348 NNXAJXOQRVOOLS-ASSNKEHSSA-N 457.384 3.823 0 1 JHAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(N)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587760333 XTAIOSXTDLZFCN-VERVWZFWSA-N 457.347 3.654 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCN3CCN(C)CC3)cc2)N1 587764552 FUNWVFZGOUTQGX-MWTRTKDXSA-N 462.407 3.838 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc(OC)cc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587806571 KBUIPEXKZAVHQK-VERVWZFWSA-N 480.330 3.781 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)N1 587842621 VDHOWLDMOSSSDT-SRVWHDFXSA-N 497.430 3.843 0 1 JHAF CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCC(=O)OCc1ccccc1 1772629595 ZBPVDGHLQPSONK-DEOSSOPVSA-N 496.604 3.512 0 1 JHAF COc1ccc2c(n1)CCN(C(C)=O)[C@H]2C(=O)Nc1ccc(OCc2ccccc2OC)cc1 1857605326 RNCVXSNHCXEILI-RUZDIDTESA-N 461.518 3.762 0 1 JHAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)C4CCCC4)[C@H]2C(=O)N3)cc1 2356307983 IEARPYGWXMDUKX-RPWUZVMVSA-N 459.546 3.707 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@](C)(O)[C@](C)(C=CC2=CC(=O)OC2)[C@H]2CCC=C(C)[C@]12C 2356626600 DARAPLZWBKPWQG-GEFJOPESSA-N 495.572 3.712 0 1 JHAF CC(C)=CC(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@@H]4[C@@H]3CC[C@H]2[C@@H]1O 2356664615 CEWNSGNVQGBGPN-PZJKUIPKSA-N 458.687 3.908 0 1 JHAF CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(OC)cc3OC)cc2)s1 8453788 PTUUPEUFXXCSSM-WUXMJOGZSA-N 474.564 3.570 0 3 JHAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61905572 IYWZZWDBTFNMCK-JOCHJYFZSA-N 460.983 3.566 0 3 JHAF COc1cc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4ccccc4)no3)C2)cc(OC)c1C 61906811 RTRRNFAGZAXVMV-IBGZPJMESA-N 463.534 3.950 0 3 JHAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4207419 GQIHLIAGJDKGSV-LADGPHEKSA-N 469.969 3.959 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccs4)C[C@H]2C(=O)N3)c(OC)c1 15709347 XDOXTYJBSHBIQW-KKSFZXQISA-N 491.569 3.788 0 1 JHAF biogenic COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](/C=C/CCCc4ccccc4)(CO)C[C@H]4[C@H](C2)N(C)CC[C@]341 25997245 OESAPSZYHHYFTL-SYLFOOORSA-N 475.629 3.893 0 1 JHAF CCN1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O 26376380 NYGVMFLFMGJQCG-UKILVPOCSA-N 454.565 3.917 0 1 JHAF COCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12 26496898 CAKMUDOEQMSBJG-UHFFFAOYSA-N 454.534 3.730 0 1 JHAF COc1cccc2c1[C@H](O)[C@]1(O)C[C@H](O)C(C)=C([C@@H](Sc3ccccc3)[C@@H]2OCCO)C1(C)C 26817565 YOPVRRGJQRXWES-YXEUDQQWSA-N 486.630 3.792 0 1 JHAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(Cl)cccc1Cl 27324102 RKSPIOLDCVQCDH-FQEVSTJZSA-N 495.359 3.787 0 1 JHAF COc1ccc(N(C(=O)c2ccoc2C)[C@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 40406456 NQPGFLNTBXFRQJ-CMJOXMDJSA-N 470.497 3.629 0 1 JHAF C[C@H](NC(=O)[C@]1(O)CCC(F)(F)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F 40940353 HOUDLJVCDPVQIU-FVINQWEUSA-N 498.868 3.598 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1 43025184 LYBOUGULDAGMCU-UHFFFAOYSA-N 499.011 3.592 0 1 JHAF Cc1cc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)ccc1Br 43128418 UJAZHUOSUCYRGF-LJQANCHMSA-N 459.319 3.630 0 1 JHAF C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCCc1ccccc1 43746554 WNXWJLWKBXGRKS-IPEONRORSA-N 492.579 3.501 0 1 JHAF biogenic O=C(C[C@@H](c1ccc(Cl)cc1)c1cccc(F)c1)N1CCN(Cc2nc(CO)co2)CC1 66258685 XLOARWLMXQBVDV-QFIPXVFZSA-N 457.933 3.826 0 1 JHAF COc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143880 UJISJNDLTHIYIP-UHFFFAOYSA-N 492.532 3.746 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)c2cccnc2SC)C1 82200579 UMVSJGAOZRTVQG-WIYYLYMNSA-N 459.587 3.701 0 1 JHAF C[S@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12 95595026 ZOHCTKDFWBPLPP-MGBGTMOVSA-N 465.575 3.522 0 1 JHAF CCCC(=O)N1CCC2(CC1)CN(C(=O)C1CCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95666147 ADMZKCGAMLQANG-NRFANRHFSA-N 453.583 3.513 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(F)c3)O[C@@H]1CO2 95888259 UAUXJMAFSQCHTR-UNWVZKJWSA-N 498.555 3.767 0 1 JHAF COc1ccc([C@H]2[C@H](c3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@]23CN(C)CCC3=O)cc1 96902375 CSPPEWOLZWDDNV-KGKLHAENSA-N 467.569 3.862 0 1 JHAF O=C(NC1=N[C@@H]2CCc3ccccc3[C@@H]2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 100817699 KPPSJOLXKHWRNG-GONLTWLXSA-N 465.619 3.788 0 1 JHAF COc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1 101441570 GJYACPVUIOTYOV-LMTLIKQPSA-N 489.538 3.971 0 1 JHAF O=C(c1cccc(F)c1-c1ncccn1)N1C[C@@H]2CN(c3ncc4cc(F)ccc4n3)C[C@@H]2C1 116823234 RGFCMTJNTHGNRL-CALCHBBNSA-N 458.472 3.573 0 1 JHAF CN(C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CCCC(NC(=O)c2ccccc2F)=C1 167025932 COANUJWURZDRKT-QHCPKHFHSA-N 488.567 3.634 0 1 JHAF CC(C)c1ccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cc1 169343604 GIJJDAXCLFUEOW-WXTAPIANSA-N 493.562 3.730 0 1 JHAF O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1 169352074 DCFQCUAMUNSALM-UHFFFAOYSA-N 456.593 3.533 0 1 JHAF CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3Cc3cccc(C)c3)CC4)cn2)CC1 169702293 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0 1 JHAF CCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587396916 XBSUMDLGOBBFKD-RXFWQSSRSA-N 466.534 3.893 0 1 JHAF O=C(CN1CCN(Cc2ccccc2)CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656643 KDCSBRUVFGZQOR-UHFFFAOYSA-N 474.511 3.800 0 1 JHAF CC(=O)c1ccc2c(c1)[C@]1(CC[C@@H](C(=O)O)n3cccc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621418 JQBFOSMNNILUIO-MHPIHPPYSA-N 468.506 3.600 0 1 JHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963187848 TUMGCMPLTYQNPN-UQASEVPWSA-N 468.859 3.640 0 1 JHAF COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc4ccccc34)c(NC(=O)C3CC3)cc2NC1=O 1772604123 HASUPUMJFSXXEY-LJQANCHMSA-N 487.512 3.984 0 1 JHAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)cc1OC 4296436 QDVQLVIEUNIOGP-MADREEGWSA-N 460.958 3.972 0 1 JHAF O=C(O)CCCCCCCOc1ccc(NC(=O)[C@@H]2C(=O)CN(c3ccccc3)C2=O)cc1 13440306 NUKDNWQKJXFOPO-QHCPKHFHSA-N 452.507 3.661 0 1 JHAF Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C(C)(C)C)c3)CC2)cc1 13703843 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ZFXMICZJNJXIBX-UHFFFAOYSA-N 452.532 3.828 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3cccc(C)c3)n2)CC1 82147479 IIOFQOYSVJYVSS-UHFFFAOYSA-N 451.615 3.875 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95687282 CNCCJDXAFSUEFN-IUKKYPGJSA-N 473.614 3.558 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95689584 JAZMVIWKDLKWHZ-RNHFSVANSA-N 482.625 3.826 0 1 JHAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888961 MIAQVFQIHJOEMH-LSWJPFSZSA-N 480.565 3.546 0 1 JHAF COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)O)C3=O)cc2)c2ccccc2n1 98191011 AIEBHIIYZMTCHA-LEAFIULHSA-N 491.588 3.846 0 1 JHAF COc1ccc2c(c1)CC[C@@H]1N=C(NC(=O)[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)C[C@@H]21 100846169 JITQXERYAISVPC-JHFSOIRNSA-N 495.645 3.797 0 1 JHAF CC(=O)OC[C@@]12CC[C@H]3[C@@](C)(COC(C)=O)[C@@H](OC(C)=O)C(=O)C[C@]3(C)[C@H]1CCc1cocc12 147047867 DROVIZCBNUEQBB-PSRUHSIGSA-N 474.550 3.533 0 1 JHAF 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587122234 ATNNRILCYAFYLV-ZBEGNZNMSA-N 456.494 3.812 0 1 JHAF CCCn1nc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c2ccccc2c1=O 587870134 XCOAQKQFVUZRSI-UHFFFAOYSA-N 457.412 3.781 0 1 JHAF CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2c(N)cccc2Br)c1OCC 587937759 XNBJJHLKWUHEHH-UHFFFAOYSA-N 483.359 3.829 0 1 JHAF Cc1cnc(OCCN(C)C)nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O 653666155 LSJRQFSUVPSXTH-KRWDZBQOSA-N 462.550 3.785 0 1 JHAF COc1ccccc1-c1csc2nc(N3CC[C@@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3CC(OC)C4)c12 653749356 NGJZXISYPOKAGU-IKGGRYGDSA-N 493.633 3.825 0 1 JHAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962694981 BZDZZODDRFYYJB-USVHUCMKSA-N 455.404 3.806 0 1 JHAF COC(=O)c1ccc(COc2c(OC)cc([C@H]3NCCc4nc5ccccn5c43)cc2OC)o1 962989463 QGSVKSYUKJYAEW-JOCHJYFZSA-N 463.490 3.545 0 1 JHAF CCOC(=O)C1([C@@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CCN(C(=O)OC(C)(C)C)CC1 963233124 TUFVNTDFUVVSNN-RLWLMLJZSA-N 497.592 3.629 0 1 JHAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]1[C@H](O)C[C@@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@@]21C 2356345142 WSBVSABEAXNERB-ULGTXQKVSA-N 458.617 3.915 0 1 JHAF Cc1nc(C=C(CO)[C@@H]2CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 2356443641 RPXWIALRKLAACL-NFOUQINZSA-N 493.666 3.849 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)Cc1cccc2ccccc12 61930914 YPYMRBUXCPYGQA-HSZRJFAPSA-N 456.951 3.532 0 3 JHAF Cn1c(O)c(C(=O)C[C@@H](Nc2cccc(N)c2)c2ccc3c(c2)OCO3)c(=O)c2ccccc21 3846576 NJUASHSXKYFTCK-LJQANCHMSA-N 457.486 3.981 0 1 JHAF biogenic COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](O)CC3)c1 40876485 AIEGRAUDTYHBBY-DHIUTWEWSA-N 486.977 3.928 0 1 JHAF O=C(NCCc1ccccc1)[C@@H](CCO)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 66101114 JKBVUZUVGAQOKX-HHHXNRCGSA-N 493.598 3.782 0 1 JHAF CCNc1nc(N2CC[C@H](NC(=O)c3cc4cccc(OC)c4o3)C2)nc2cc(OC)c(OC)cc12 82119165 SWPUIRPGTLXLFU-INIZCTEOSA-N 491.548 3.842 0 1 JHAF COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)NCc2ccccc2Cl)cc(OC)c1OC 82216674 FMBHJHBSTWWIIT-UHFFFAOYSA-N 498.967 3.589 0 1 JHAF CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN(CC)CC)c4C)CC3)c12 84603332 IXQLYMMGMJNIFK-UHFFFAOYSA-N 471.053 3.957 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1 95892130 YGUFTQFNTCYJBX-RRPUWOKSSA-N 499.995 3.889 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 95901453 LDGCPXKMKGRZSF-INZVZTLUSA-N 484.980 3.780 0 1 JHAF COCCCn1c(=O)nc(-c2ccc(N3CCNCC3)cc2)c2oc3ccc(Cl)cc3c21 96906334 DACVHXDVQONGAV-UHFFFAOYSA-N 452.942 3.909 0 1 JHAF Cc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCC(C)C)C(=O)[C@H]24)c1 101395185 HKFNGEMUCHQCIJ-IDQSZJKKSA-N 493.648 3.825 0 1 JHAF OCCN1CCN(c2cc(Nc3nccc4nc(-c5c(Cl)cccc5Cl)[nH]c34)ncn2)CC1 118746766 IKHRHWQMXKSPKT-UHFFFAOYSA-N 485.379 3.580 0 1 JHAF O=C(CNc1ccnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](n3ccccc3=O)CC2)C1 149128082 HWIXSXBPXFWGQM-BGYRXZFFSA-N 499.537 3.812 0 1 JHAF O=C(NCCc1ccc(Cl)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168362778 DHEZTZGQZDUZDE-UEQSERJNSA-N 470.057 3.819 0 1 JHAF N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21 205731124 UIMPCHDIZWNKAO-UHFFFAOYSA-N 461.425 3.698 0 1 JHAF Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CC[C@H](N)[C@H](F)CC1 209925101 DWFYJMOZOIHKDS-DOMZBBRYSA-N 491.543 3.720 0 1 JHAF Cn1ncc(NC(=O)c2nc(-c3ccccc3C(F)(F)F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1 216888317 QONIFAQIWPABBP-GUTXKFCHSA-N 498.506 3.914 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2ccc(F)c(Cl)c2C)C3=O)cn1 221497259 RSIKXWDIYXMYKV-OXQOHEQNSA-N 456.905 3.509 0 1 JHAF CCC[C@H](O)CCCCCCCCC[C@@H]1CC(=O)NCCCNCCCCNCCCN1 238746945 LQIPUPYLPJIPDM-RPBOFIJWSA-N 454.744 3.876 0 1 JHAF O=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 253669430 FRZNUZUVDOGPJZ-BECHRVIWSA-N 475.555 3.885 0 1 JHAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299886416 XDMSMWRDFKUAJT-NOOIUNMQSA-N 459.546 3.703 0 1 JHAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)cc1 586880382 OSHFVYJHJYHXPA-UHFFFAOYSA-N 484.556 3.654 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586962406 WXLNHKUPFDMZOC-AHRSYUTCSA-N 488.635 3.508 0 1 JHAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4nc(O)[nH]c4cc3[nH]2)C[C@@H](C)O1 586969856 OZOZPZFOUULTPP-CHWSQXEVSA-N 461.551 3.994 0 1 JHAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 586976640 BEQZCZBIXNPZLU-XHDPSFHLSA-N 469.137 3.760 0 1 JHAF COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587456343 UGYHKLKHKHRRHN-NREPNLDQSA-N 474.465 3.764 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(CN1C(=O)c3ccccc3N/C1=C/N1CCOCC1)CC2=O 587473900 CTYAFTVZCRMKSO-MZANGIHLSA-N 477.561 3.768 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)N3CCC(O)CC3)cc2)N1 587769345 PAXKMVZVZXKVII-PSLXWICFSA-N 477.374 3.574 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)N1 587837412 GSIRGPRYXKITLQ-DKHKJHLUSA-N 472.351 3.560 0 1 JHAF COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CS(C)(=O)=O 587848812 IVXUDSKSMFBREV-ODXCJYRJSA-N 456.377 3.939 0 1 JHAF Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccc(F)c(Cl)c2)n1 653688507 DKHRFZYFTCOANG-WKILWMFISA-N 472.952 3.565 0 1 JHAF O=C(NN1[C@H](C(=O)Nc2ccc(Cl)cc2)C[C@H]1C(=O)Nc1ccc(Cl)cc1)c1ccncc1 653817169 QQLABWFHGURULK-PMACEKPBSA-N 484.343 3.754 0 1 JHAF COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(C)C 653885938 DMOPRYXQRGZSPH-GMAHTHKFSA-N 491.588 3.862 0 1 JHAF Cc1ccc([C@@]2(c3c[nH]c(C(=O)NCc4cccnc4)c3)NCCc3c(C(=O)O)cccc32)cc1 963135024 VSIGBXJOJMUYAS-NDEPHWFRSA-N 466.541 3.784 0 1 JHAF COc1cccc([C@]2(c3ccc(C4OCCO4)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963527909 REPPHVOBOXVBAM-CUNXSJBXSA-N 461.514 3.645 0 1 JHAF CC(=O)OCCCCCCCCCCCCCCCCNC(=S)N1CC[C@@H](O)[C@H](O)[C@H]1CO 1772576104 ZRMLZYPPYOGEDD-WXFUMESZSA-N 488.735 3.674 0 1 JHAF Cn1nncc1-c1cnc(N)c(-c2cc(F)c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1 1772588152 SYLFCYVALSAJRH-LJQANCHMSA-N 484.894 3.521 0 1 JHAF CN(C)c1ccc(S(=O)(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 1857572663 HGAFJBXQTDAANX-UHFFFAOYSA-N 493.541 3.677 0 1 JHAF CC(C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=C(C[C@@H]3O)[C@@](C)(CO)[C@@H](O)CC1 2356395270 NOVAZXBJXPYDOZ-APPFQUMCSA-N 474.682 3.585 0 1 JHAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O 2356732593 JVRIKPRMMKCTQA-MHTWAQMVSA-N 467.603 3.854 0 1 JHAF COCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(C(C)(C)C)cc4)ccc3NC(=O)[C@@H]2C1 2356846166 OKTMVJOHQQZVIC-URXFXBBRSA-N 475.589 3.842 0 1 JHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cc(OC)ccc3OC)c21 2459209 CTCYDUOVTMHWAW-UHFFFAOYSA-N 469.357 3.566 0 1 JHAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCOCCO 4213599 SVAZNTPUAABKLL-PMACEKPBSA-N 471.392 3.597 0 1 JHAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2c(F)cccc2Cl)C1 4310326 YZXUQXGNZMZYLE-ZRCAFCQKSA-N 464.324 3.961 0 1 JHAF COc1cc(O)c2c(c1)CCc1c(O)cc3c(c1-2)O[C@H](c1cc(OC)c(O)c(OC)c1)[C@H]3CO 13380129 GQYIDNGAAYLXIV-SSOJOUAXSA-N 466.486 3.804 0 1 JHAF biogenic C[C@H]1CN(Cc2cccn2S(=O)(=O)c2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1 13587990 UHWROQNYXJOPIB-UQBPGWFLSA-N 451.592 3.624 0 1 JHAF CCCCc1nc2c(c3c1C[C@H](C)OC3)CN(S(=O)(=O)c1ccc(Cl)c3nonc13)CC2 13817610 AKBVMKVCYPMIPA-ZDUSSCGKSA-N 476.986 3.822 0 1 JHAF CC(C)(C)OC(=O)N[C@@H]1CCN(CC(=O)N[C@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 29392841 KRHQOBKALSRNJX-NHTMILBNSA-N 482.600 3.577 0 1 JHAF COc1ccc(-c2nn(-c3ccccc3)cc2[C@]2(OC)Oc3ccccc3C(=O)[C@@]2(O)OC)cc1 40423570 HZQBBOCKFPBXER-SXOMAYOGSA-N 472.497 3.957 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@]3(C)CCCO3)c2)CC1 58512257 MPYBDRDFSBFESO-GVAUOCQISA-N 458.549 3.677 0 1 JHAF CC(C)NCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1 59258867 YJTVILWLIFNCIZ-UHFFFAOYSA-N 480.999 3.683 0 1 JHAF CNc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1 71316603 FGVBXWYMYMNXGE-GDBMZVCRSA-N 466.590 3.726 0 1 JHAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCc3ccc(C)cc3)c2cc1OC 82130012 IHHKITMCYFJUEX-UHFFFAOYSA-N 471.565 3.684 0 1 JHAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCCc3ccc(F)cc3)c2cc1OC 82130116 XNHDDXFAFGSQAN-UHFFFAOYSA-N 489.555 3.557 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@@H](C)CO2 95686923 JCQCFKOORMTWJU-ZYLNGJIFSA-N 482.625 3.826 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(F)c3)O[C@@H]1CO2 95888402 VIXMYJOIJWIMQP-KAGYGMCKSA-N 469.513 3.584 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 95889049 KCUNMKLCRSDQDS-KJXAQDMKSA-N 499.995 3.889 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 95899799 WGOQMZSKBVRENS-ASASOQJESA-N 471.598 3.584 0 1 JHAF COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccc(C)cc2)cc1 101520837 AZMMBQCCOVAAAZ-VJBWXMMDSA-N 458.470 3.753 0 1 JHAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)C1=CC(NC(=O)C2(C(F)(F)F)CCC2)=CCC1 166996734 LMBOMGUIBWYBDA-CYBMUJFWSA-N 459.472 3.982 0 1 JHAF Cc1ccc(CNC(=O)[C@@H](CCN)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 169348750 SVCHNOJXGIGLPN-HHHXNRCGSA-N 456.634 3.736 0 1 JHAF Cn1ccc(C2CN(c3ncnc4c3c(-c3cnn(C)c3-c3ccc(Cl)c(F)c3)nn4C)C2)n1 169706085 NODIDANHSRWCTM-UHFFFAOYSA-N 477.935 3.561 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3ccc(Cl)s3)C[C@@H]3C[C@H]32)c2ccccc21 205038939 YRTJJUVKLHBCBC-JECHBYEQSA-N 457.943 3.594 0 1 JHAF CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@@H]3[C@H](C)[C@@H](O)O[C@]3(O)C=C12 253636193 VUBFFVCJUJKTKT-WHFSEJHUSA-N 450.572 3.791 0 1 JHAF Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2O)c(O)nc1=O 253636329 XYMZBTFKUMWINB-ZWEKWIFMSA-N 484.552 3.914 0 1 JHAF O=S(=O)(NCCc1nc2cc(Cl)cnc2[nH]1)c1cc(Br)ccc1Br 586943457 XJXVNVAPWXYFSG-UHFFFAOYSA-N 494.596 3.657 0 1 JHAF 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457.577 3.911 0 1 JHAF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874792 YFFUWONLVFWUKY-PVHODMMVSA-N 462.615 3.967 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 100098224 QVJPOMOSMZDLDS-QEIWAGNOSA-N 496.032 3.837 0 1 JHAF NC(=O)c1cccc2c(N[C@H](CCN3CCCC3)c3cccc(NC(=O)[C@@H]4CC4(F)F)c3)ncnc12 114347528 ZJWSOACIUSNLET-LEWJYISDSA-N 494.546 3.962 0 1 JHAF O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)n[nH]3)n2)cc1)NCCCn1ccnc1 139871209 KCJQIRDQIKKKFX-UHFFFAOYSA-N 471.569 3.900 0 1 JHAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCNC(=O)OC(C)(C)C)cn1 141328396 VGNVRWVRGFTTOF-UHFFFAOYSA-N 452.511 3.879 0 1 JHAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCCCCc2ccccc2)C[C@H]3[C@H]1C5 169289860 ICRFIYUMWKRNHE-LDFPSVAJSA-N 463.618 3.814 0 1 JHAF COc1cccc(CNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3O)cc2)c1 169691447 BILVGCSAHOMBKJ-UHFFFAOYSA-N 466.563 3.569 0 1 JHAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CN(C)C[C@H]1c1ccc(C(F)(F)F)c(F)c1)CC2 202133346 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494.490 3.998 0 1 JHAF CCCOc1cc2nc(CCc3ccc(S(=O)(=O)NC)cc3)[nH]c2cc1Br 586946864 QSAPOSBGMRDUBA-UHFFFAOYSA-N 452.374 3.808 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c12 587017294 KJVMFHIDTHSJAD-UHFFFAOYSA-N 450.549 4.229 0 1 JHAF O=S(=O)(c1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1)N1CCOCC1 587151492 ZATYEXBJVMQUNL-HSZRJFAPSA-N 466.538 3.924 0 1 JHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584390 XKBCFKCKIHTXPW-BIUIGEDTSA-N 469.490 3.523 0 1 JHAF COc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCCN1CCOCC1 587771912 GTDMKXUZPQIUDL-QRQCRPRQSA-N 479.390 3.931 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)[nH]c2c1 587925100 AKTYJQKCWRXQSA-UHFFFAOYSA-N 453.520 3.980 0 1 JHAF Cc1c(O)ccc2c1[C@](CC(=O)c1ccc(Br)cc1)(C(F)F)N[C@H](C(=O)O)C2 963512611 XNAKWIGNBCKYPS-VBKZILBWSA-N 454.267 3.795 0 1 JHAF CN(C)C(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772593053 CGKUWUYJLBNLOZ-UHFFFAOYSA-N 473.455 3.880 0 1 JHAF O=C(NN1C(=O)CCS[C@H]1c1cccc(F)c1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 1772634550 IQGFIAAJOKLSPC-FQEVSTJZSA-N 465.428 3.995 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@@H]3CCC[C@H]3O)cc21 1857604729 CZDDYCRNIGQCGV-ILBGXUMGSA-N 455.558 3.984 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(C)cc2)C[C@H]1OC 1857646295 LUOHYMXTGONBCD-JTHBVZDNSA-N 461.990 3.527 0 1 JHAF CC(=O)OC[C@H]1O[C@H](O[C@]2(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@H]32)[C@@H](O)[C@H](O)[C@H]1O 2356431375 NUFWENCOYDWSEV-VEODGAMUSA-N 494.669 3.897 0 1 JHAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1COc1ccc(NC(=O)c3cccnc3Cl)cc1-2 3991601 WHVRDWMVHHNTMU-UHFFFAOYSA-N 463.856 3.970 0 1 JHAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4310282 PEJXJYZVYPLHQU-CTNGQTDRSA-N 466.340 3.673 0 1 JHAF COc1ccc(CNC(=O)CCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O 13475580 CVZKHXWHEOFMNC-UHFFFAOYSA-N 458.555 3.778 0 1 JHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3cccc(Cl)c3)=NO2)cc1 13489864 LOUQVLPNZMKERD-FQEVSTJZSA-N 455.923 3.786 0 1 JHAF C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCCC1 15970061 AZTUDTFBUFNIOQ-CDSRXRBVSA-N 470.573 3.591 0 1 JHAF biogenic CCC[C@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)CCN3CCCCC3)[C@H]21 26500591 YUAGXXDKPAMZTA-USZFVNFHSA-N 497.661 3.633 0 1 JHAF Cc1cc(C)cc(Sc2c(Cn3ccnn3)c(C)[nH]c(=O)c2I)c1 45315306 CWOPQAQJWHWBLX-UHFFFAOYSA-N 452.321 3.696 0 1 JHAF COc1ccc(-c2cc(C(=O)N3CC[C@@H](c4ccccc4)C3)no2)cc1S(=O)(=O)N1CCCC1 71928042 FNPODSLGXYWFCU-HXUWFJFHSA-N 481.574 3.764 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C 82196971 GUKLIVPIDQUPNF-WPFOTENUSA-N 499.677 3.559 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688518 KOWUZEVVBMMFIA-RHGYRFJNSA-N 499.583 3.821 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CCC1 95702286 XHAFUOMMLFRIKJ-IECBHUPTSA-N 490.666 3.671 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 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COc1c([C@@H](C)n2ncc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1 206556562 KPNNLKLNEVRVPW-CYBMUJFWSA-N 465.945 3.752 0 1 JHAF Cc1cc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)nn1C 224946150 CZHQIACJGGUSQU-UHFFFAOYSA-N 465.565 3.753 0 1 JHAF O=C(OCC1CCN(C[C@H]2[C@H]3[C@@H]4C[C@H]2[C@H](C(=O)O)[C@@H]43)CC1)c1c2n(c3ccccc13)CCCO2 299830099 MNFZOFZTYRFIRF-FBBMUPNTSA-N 464.562 3.505 0 1 JHAF COc1cc(Nc2nc3n(n2)[C@@H](C2CC2)CCN3CCC(C)(C)O)ccc1-n1cnc(C)c1 299832057 KNQHLBSQWZGKBV-LJQANCHMSA-N 451.575 3.847 0 1 JHAF CCCCO[C@@H]1CCc2c(ccc3nc4c(cc23)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)O1 299839164 RVPNBGHSHAWRDW-HOFKKMOUSA-N 476.529 3.547 0 1 JHAF COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc(-c2cnc(O)nc2O)c1O 299839578 YUKWRYCQCZPIHC-UHFFFAOYSA-N 472.457 3.774 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c([C@H](N)c3cc(OC)c(OC)cc3Br)nc2c1 586974193 CHTSVYCCTYNTBN-OAHLLOKOSA-N 499.159 3.940 0 1 JHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cnc(C(F)(F)F)[nH]c-2n1 587106981 FJSQPIPSQWCCKV-LLVKDONJSA-N 465.379 3.868 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)O2 587390043 NMCZVYJXUDSQPP-DFBJGRDBSA-N 454.523 3.978 0 1 JHAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(C[C@@H](NC(C)=O)C(=O)O)cc1)[C@@H](C2)C3=O 587433746 VTDFHMPVFZYFSH-SXDGJLEOSA-N 471.509 3.518 0 1 JHAF CCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587741523 HRMIUXKXACATJX-LZHZSBQWSA-N 455.368 3.720 0 1 JHAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)C[S@](=O)c2ccc(Cl)cc2)CC1 621432707 FHXGJANVYMEGNV-UWGAKSRVSA-N 483.417 3.724 0 1 JHAF CN1C(=O)[C@@]2(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c2cccc(Br)c21 963181173 NXTHCYCFHJRARW-KBXCAEBGSA-N 489.675 3.940 0 1 JHAF C[C@@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cncnc1 1857536253 WHWZJDCGSGPQIU-JVSLFAAXSA-N 454.277 3.890 0 1 JHAF O=C(CCN1CC[C@H]2OCC[C@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857578181 NCWZNAMKRCCGCA-WMLDXEAASA-N 469.636 3.505 0 1 JHAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Nc4cccc(F)c4)CC3)c(F)cc2c1=O 1857595061 JYCLCJQDCGJBPN-UHFFFAOYSA-N 484.528 3.832 0 1 JHAF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@@H]2[C@@H]1[C@@]1(C)C=C[C@@]23[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]3(C)O 2356367934 GPVQVBJKPBRHQX-DFARXFGKSA-N 496.644 3.802 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3cncnc3)C=C2C)cc1 2356440078 MMZUZUKKQWPADC-AWRGLXIESA-N 450.583 3.776 0 1 JHAF Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1Cl 8600233 LBOVPTSFMHXXLN-HXUWFJFHSA-N 461.971 3.715 0 1 JHAF COc1ccc([C@@H]2Nc3ccccc3C(=O)N2CCO)cc1COc1ccc(NC(C)=O)cc1 13828653 BGORZFIKXRBCMW-RUZDIDTESA-N 461.518 3.791 0 1 JHAF CC[C@H](C)[C@H](NC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C)C(=O)O 15956560 MYPBMKRYFCAMOK-PSLXWICFSA-N 453.491 3.771 0 1 JHAF biogenic Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)c(C)c1 28463215 IKSNNLKJMWGKQX-UXHICEINSA-N 454.640 3.934 0 1 JHAF COc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCN3CCOCC3)n2)cc1OC 28530690 OYXUZOAXMJROLV-UHFFFAOYSA-N 450.539 3.668 0 1 JHAF Cc1cc(C2=N[C@H](C)CN2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 28703699 QQDQTWDEUJPACU-JLTOFOAXSA-N 476.968 3.764 0 1 JHAF COc1cc(CN(C)C)ccc1OCC(=O)Nc1cc(-n2nc(C)cc2C)nc(-c2ccc(C)o2)n1 29041704 VDDMGPIPCZFWJX-UHFFFAOYSA-N 490.564 3.935 0 1 JHAF COc1cccc([C@@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)c1OC 38382269 SJBHAUHEWRTYDX-XMMPIXPASA-N 477.540 3.677 0 1 JHAF CN(c1cc2ncc(=O)[nH]c2cc1NC(=S)NC(=O)c1ccc(Cl)nc1)C1CCCCC1 72105546 CGISGNBMJSOQEG-UHFFFAOYSA-N 470.986 3.867 0 1 JHAF O=C(NCCC1=CCCCC1)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081171 JSIAFPLLKMSKET-LJQANCHMSA-N 451.523 3.929 0 1 JHAF CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82141550 PRFUCWDQTDDJEW-LJQANCHMSA-N 455.578 3.739 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)CC1CC1 95701391 JGNQIWALOVNPJK-GLDPYIMESA-N 462.656 3.754 0 1 JHAF CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291732 MOOFFMOBSCDZJK-WCAVRKLYSA-N 494.418 3.765 0 1 JHAF O=C1c2nnc(-c3ncc(F)cn3)n2C[C@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 225760344 IZKPFCKAFKWGNQ-CQSZACIVSA-N 466.826 3.981 0 1 JHAF Cn1cnc2cc(-c3ccc([C@H]4CC[C@H](N5CCOCC5)CC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O 261191410 ZGZOXQWMKBKWHW-YMPZKCBVSA-N 489.620 3.555 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2c(F)cccc2Cl)C1 299887520 YZXUQXGNZMZYLE-QFIXIFRTSA-N 464.324 3.961 0 1 JHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(C)cc(C)c3[nH]2)cc1 586932759 FGZIHOAVNBIPBB-UHFFFAOYSA-N 462.531 3.924 0 1 JHAF COC(=O)c1cc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2cn1 586969266 UWFBGFOCDCJQPB-ZIAGYGMSSA-N 464.551 3.594 0 1 JHAF O=S(=O)(c1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1)N1CCOCC1 587077418 SSWDAGUENDKNLU-NRFANRHFSA-N 460.987 3.574 0 1 JHAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(C(=O)OC)c(OC)cc2[nH]1 587181464 RJINYWOIWAESBN-VIFPVBQESA-N 454.268 3.797 0 1 JHAF O=C(O)c1cc(O)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cccc(O)c1C2=O 587605961 CGTCIOOHZGREPL-FIPFOOKPSA-N 496.427 3.951 0 1 JHAF CCCCCc1c(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)[nH]c2cccc(F)c12 587635373 GDESVCPODLQEEY-DRTRTFRYSA-N 492.632 3.975 0 1 JHAF COC(=O)C[C@]1(c2ccc(C(=O)OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811867 XNUNRALNFWKWQW-LAJNKCICSA-N 450.304 3.716 0 1 JHAF COc1ccccc1CC(=O)c1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2[nH]1 587929770 KSDIRXOLVNAPCV-UHFFFAOYSA-N 451.504 3.806 0 1 JHAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2c(O)cccc2[C@]12c1c(N)ccc3c1CCN2C3 962963988 XRQBJXCYLJYXRU-PRRYLYCMSA-N 454.526 3.888 0 1 JHAF CC[C@@]1(c2ccc(Cl)cc2NC(=O)OC(C)(C)C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226926 YOKNHGYCTKQQGN-XHNVNVPESA-N 499.999 3.822 0 1 JHAF O=C(NC[C@](O)(c1ccc(F)cc1)C(F)(F)F)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772620587 WWQDQLOQTFEAOM-OKHZJLECSA-N 490.461 3.585 0 1 JHAF C=CC(=O)Nc1cc(N=c2ccnc(-c3cn(C)c4ccccc34)[nH]2)c(OC)cc1N(C)CCN(C)C 1857762808 BVNDWJSTWPXVCD-UHFFFAOYSA-N 499.619 3.932 0 1 JHAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CCCCC3)c3[nH]c(=Nc4cccnc4)sc3C[C@@H]12 2356318470 SDYDZXLZAPJOFA-FHUWYTBFSA-N 498.693 3.958 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@@H](CO)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356573000 WJIFGCPZQNCQCO-KKLVCKDHSA-N 474.638 3.561 0 1 JHAF C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356587046 WVETXGXKZHRROU-DEONUEHRSA-N 497.698 3.606 0 1 JHAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@H]2[C@H]3O[C@H]4OC(=O)C[C@]4(O3)[C@@H](O)C[C@H]21 2356784574 PEAYFPDEBGBHOZ-SXVJYZGQSA-N 476.610 3.954 0 1 JHAF CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)CC1 4035018 FQRNZPAJPCGYMG-HNNXBMFYSA-N 471.558 3.501 0 3 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61902756 RIPHHOJODAJGKO-IBGZPJMESA-N 475.781 3.685 0 3 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)c1ccccc1CCc1ccccc1 61929958 OIOKVKFWOLDNJT-SANMLTNESA-N 498.551 3.860 0 3 JHAF O=C(NCc1ccc(F)c(F)c1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1 201458639 SUNJGIIOQAMHPU-UHFFFAOYSA-N 473.545 3.914 0 3 JHAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2488317 UIZQCZQQBYFMRY-FDDCHVKYSA-N 484.616 3.992 0 1 JHAF CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1 21289381 QCDZPARUOUZGLL-UHFFFAOYSA-N 475.424 3.742 0 1 JHAF CC(=O)N1CCc2ccc(N(C(=O)/C=C/C3N=CC=N3)C3CCN(Cc4ccccc4)CC3)cc21 28245652 PZPRARUTCOBCOY-MDZDMXLPSA-N 469.589 3.631 0 1 JHAF COCOc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 29564963 GXMYJDJUGLWQHB-ICCROSPGSA-N 475.585 3.596 0 1 JHAF COc1cccc(F)c1[C@H](C)Oc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1 43152967 MHUIXNPUEJMNCS-JTQLQIEISA-N 474.441 3.866 0 1 JHAF O=C(NCc1ccccc1F)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82196814 MQLBYWHOVCFPCN-GGAORHGYSA-N 450.510 3.968 0 1 JHAF CC(C)[C@@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206084 PRSNMYQWDHQOTO-QHCPKHFHSA-N 456.546 3.979 0 1 JHAF CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CP(=O)(OCC)OCC 82211056 WVQHDIFRCMKKQO-VQTJNVASSA-N 460.552 3.735 0 1 JHAF O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1ccc(I)cc1 84723105 YDMYNDTXJAFGGX-UHFFFAOYSA-N 491.314 3.803 0 1 JHAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc([C@@H]3CC=CC[C@@H]3NC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C 95576743 BACNANPWQSGDKW-BPSDGTDKSA-N 499.579 3.682 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 95687273 DRCQADPFMJDHSK-GGUMNFRJSA-N 499.583 3.821 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95699476 MEUACUQBRHTNBO-GGUMNFRJSA-N 498.599 3.692 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95889501 YFXMPMZQZGSNRJ-LSWJPFSZSA-N 480.565 3.628 0 1 JHAF COc1ccc(-c2noc(C)c2C(=O)NCCCN2CCCC2=O)cc1OCc1ccccc1 104324199 ZIMLJZYHMHUFKW-UHFFFAOYSA-N 463.534 3.980 0 1 JHAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)/C=C/c1cc(C)nn1C)CC2 143985108 FMIBDBNFYGEDRS-WEVVVXLNSA-N 463.509 3.768 0 1 JHAF Cc1nc(C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c(-c2cccc(C(F)(F)F)c2)o1 200098694 FUOFKVZDCRZVQJ-UHFFFAOYSA-N 476.415 3.776 0 1 JHAF COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C#N 205313579 YXQKRIGXEJURFS-UHFFFAOYSA-N 464.529 3.627 0 1 JHAF CN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4nccs4)cc3)cc2Cl)CS1(=O)=O 219607914 TVKYFRVIGVQDAT-SFHVURJKSA-N 453.014 3.997 0 1 JHAF CCn1cc(CNC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(C)c3[nH]2)cn1 222325141 HULWJMNNXJKYPW-UHFFFAOYSA-N 455.526 3.557 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299883271 RALCGHZNQVYHLK-VWPQPMDRSA-N 455.942 3.615 0 1 JHAF Cc1nn(CCS(C)(=O)=O)c(C)c1-c1nc2ccc(O)c3c2c(c1C)-c1ccccc1C3=O 586994613 YUVCHZMVWLWHRL-UHFFFAOYSA-N 461.543 3.985 0 1 JHAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Br)c1OCC(N)=O 587499660 OBGKYWWJYKZXQT-SFHVURJKSA-N 460.324 3.907 0 1 JHAF O=C(COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)NC[C@@H]1CCCO1 587580150 QYLAVPCXYQRHEQ-SZJUTTIESA-N 475.497 3.769 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)cc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599631 HBGNTEHLOWLVED-RCZVLFRGSA-N 450.443 3.830 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587773379 YLYQOVZISQDVHU-PSMUNZOPSA-N 477.330 3.813 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587835863 RAICPTRBEPMYCP-AMXDTQDGSA-N 478.314 3.617 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2c[nH]c3ccccc23)N1 587851962 YPBVXLPZDLHDKL-YUNKPMOVSA-N 451.361 3.892 0 1 JHAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2cc3ccccc3n2S(=O)(=O)c2ccccc2)N1 962915246 UTLQEHBAVPHHDZ-WMZHIEFXSA-N 450.491 3.706 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(C)o2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952495 IEOLOZOPRDJMML-QFIPXVFZSA-N 451.441 3.900 0 1 JHAF Cc1ccc2c(c1)[C@@]1(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(C(=O)O)=CN2C 963182747 RUTWLBRKTLHKPA-DYESRHJHSA-N 466.843 3.928 0 1 JHAF Cc1cccc(CC[C@@]2(c3ccc(F)c(F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963223470 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CN(C)CCN1C(=O)C(=O)[C@@H](C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 1818795 XZKKFXUWLCFRKN-UXHICEINSA-N 469.335 3.708 0 1 JHAF O=C1C(=O)N(CCCO)[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccc(Br)cc1 2330874 HACRXUWYOKRPRP-IAGOWNOFSA-N 495.167 3.546 0 1 JHAF CCCCc1nnc(SCC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 3787920 WLAITKXCPFIYJZ-UHFFFAOYSA-N 482.562 3.885 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC 4077677 JIJCPPXSFVOHFR-ICSRJNTNSA-N 476.957 3.592 0 1 JHAF CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CN2CCOCC2)c1 14974881 OXELVDYLRHGBFR-UHFFFAOYSA-N 457.914 3.655 0 1 JHAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N23)c(OC)c1 26772258 PLQALGLXTNFLJE-GJZUVCINSA-N 471.513 3.663 0 1 JHAF biogenic C[C@H](CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCNCCCCN)C[C@@H]1C[C@H]3O 29049125 NEFGJLSHHZIGIH-MUHPNKRVSA-N 477.778 3.921 0 1 JHAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1 59203325 WVHOOARJHLELEM-QHCPKHFHSA-N 465.303 3.629 0 1 JHAF FC(F)Oc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 62225075 DTWGUIFZDLYNPR-HSZRJFAPSA-N 468.552 3.972 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cccc5O4)ccc3O[C@H]2CO)ccc1O 71316095 ULLXWHUHJMBELZ-OPHFCASCSA-N 450.443 3.686 0 1 JHAF O=C(CSc1nnc(-c2cccc(NC(=S)NCCO)c2)o1)c1ccc(Br)cc1 73157463 FIJVTJOQKUFTEP-UHFFFAOYSA-N 493.408 3.753 0 1 JHAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO 95678178 XCDRDXJNPKYISK-VMRPVKRXSA-N 496.391 3.739 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 95888679 SDSAGCWMRFKOFQ-NWSQWKLXSA-N 471.598 3.502 0 1 JHAF Cc1cc(C2CCN(C(=O)NCCc3ccccc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1 96934838 KFZHLTJIKUQCAE-UHFFFAOYSA-N 466.607 3.716 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2c(F)cccc2Cl)CC1 104284814 VKBHJYPTOAZENY-GGAORHGYSA-N 493.410 3.978 0 1 JHAF O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1 114599371 XILFFKQSRRILNP-UHFFFAOYSA-N 466.632 3.940 0 1 JHAF C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2cc(C(C)(C)C(F)(F)F)ncc2OC3)[C@@H]1C(N)=O 145020228 WNEKFVMVOWZCDM-OTYXRUKQSA-N 469.489 3.665 0 1 JHAF Cc1ccc(-n2nc([C@H]3CCCN(Cc4ncco4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145877243 USFMSACQTNQDMH-IBGZPJMESA-N 482.548 3.843 0 1 JHAF O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2noc3cc(Cl)ccc23)CC1 299820680 DHRZDAYRHIYCJZ-UHFFFAOYSA-N 461.849 3.891 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c2c1 586954208 CRLKVQSIJKMJMH-UHFFFAOYSA-N 490.651 3.518 0 1 JHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(S)nc(S)nc3[nH]2)C[C@H](C)O1 586970078 UVDGOQRHHFFGFM-QWRGUYRKSA-N 471.637 3.779 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccccc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354526 UVXRQNFSPKMPTN-JYFHCDHNSA-N 464.445 3.927 0 1 JHAF C[C@H](O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]4(C)[C@@H]3CC[C@@]21C 587561123 NUMLCXRQKRXTJS-XLHSXCOGSA-N 451.567 3.730 0 1 JHAF COC(=O)[C@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587770849 RMYGKVPWLSNEMV-ALHNEKMOSA-N 471.367 3.890 0 1 JHAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)c(OC)c1 962896293 JPMFNEHIMOJMJX-OCDQVXHZSA-N 463.461 3.654 0 1 JHAF C=CN1CC[C@H]([C@@]2(c3ccccn3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C1=O 962950032 DJXZHVVTVGZZGQ-CYFREDJKSA-N 457.496 3.987 0 1 JHAF C[C@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963228925 OYEPNOASLUZHBZ-VQIMIIECSA-N 452.725 3.978 0 1 JHAF Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(Br)cc2)c2c(N)ncnc21 1857773698 TYGQBFNVKZVKKI-UHFFFAOYSA-N 463.339 3.507 0 1 JHAF CCc1cnc(N2CC=C(c3nc(COc4ccc(-n5cnnn5)cc4Cl)cs3)CC2)nc1 1911580278 BXFPBPKYMNFYQG-UHFFFAOYSA-N 480.985 3.997 0 1 JHAF CCCC(=O)O[C@]1(C)CC[C@H](O)[C@](C)(O)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@@H]21 2356421580 NZZIMSYNSHSKMZ-OIEQIRDDSA-N 468.631 3.772 0 1 JHAF C[C@@H]1C(=CC(=O)N(C)CCO)CC[C@@H]2[C@@H]1C(=O)C[C@@H]1C(C)(C)[C@H](OC(=O)CC(C)(C)O)CC[C@]12C 2356596774 SCEAGOMJMLTCOO-UOUVDOHNSA-N 491.669 3.514 0 1 JHAF Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 886124 WNHKIMURVQWGSB-QFIPXVFZSA-N 494.577 3.725 0 3 JHAF COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 13508050 LIBACCKGYJPCBT-VWLOTQADSA-N 490.560 3.636 0 3 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C)[C@H]1c1cccc(Br)c1 72141105 IYLWLZVQZXXJRD-IBGZPJMESA-N 450.354 3.993 0 3 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(F)cc2Cl)C1 772247 HJXSMLSFUGDDQB-BSIFCXSSSA-N 464.324 3.961 0 1 JHAF COc1ccc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)cc1OC 790609 WSEQXCSKARYLOD-VXKWHMMOSA-N 484.593 3.836 0 1 JHAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)cc1 792075 VPCFWGNGRQHATJ-ACESQOTJSA-N 468.594 3.797 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)[C@H](C)CC)c1 4045167 LISPUWOMIKBZRY-UTAGYXNQSA-N 453.583 3.766 0 1 JHAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4081108 SNXOUEPQKUSRSF-VWNXMTODSA-N 486.975 3.766 0 1 JHAF C[C@@H]1CCCC[C@H]1N(Cc1ccccc1F)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 12469747 WWIUOXQKYOVTSP-VGOFRKELSA-N 468.616 3.846 0 1 JHAF CC(C)CCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 15970411 QOQLJFAWHPEFKJ-BFLUCZKCSA-N 486.616 3.941 0 1 JHAF biogenic CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cccnc4)C[C@@H]2C(=O)N3)cc1 25195660 ANNAWAITOOUCIW-AUSIDOKSSA-N 472.570 3.826 0 1 JHAF biogenic CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1 35922078 KLJYBGHIYLAIJK-FQEVSTJZSA-N 477.600 3.998 0 1 JHAF CCCCOC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2OCC)n1 82073616 CWAXDZFFXQBLNB-SFHVURJKSA-N 460.552 3.700 0 1 JHAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCCC(C)(C)C)c2cc1OC 82128887 JOEAVEJQVDGGCU-UHFFFAOYSA-N 451.575 3.612 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cccnc2SC)C1 82199500 FFQZOZQBANYUPX-UYAOXDASSA-N 487.622 3.537 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(C3=CCCC3)cc2C1=O 95700403 MUVXOXXSWMUCBM-IMWIBFENSA-N 469.626 3.908 0 1 JHAF CCCOc1nc(Cl)nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 96172404 DQXRQLOTMDMWSD-CRAIPNDOSA-N 481.988 3.794 0 1 JHAF O=C(O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@](=O)(O)c1ccc(Br)cc1 98207919 YMPWYPMPNHEEBQ-CQSZACIVSA-N 450.225 3.943 0 1 JHAF in-vitro COc1ccc2[nH]cc(C(=O)NC/C=C/CN3CCN(c4ccccc4OCCF)CC3)c2c1 103297683 JFNOMZIRJGWDKM-SNAWJCMRSA-N 466.557 3.633 0 1 JHAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1 114345641 FWCNPQPYGXFFSI-HNNXBMFYSA-N 469.501 3.925 0 1 JHAF CN1CCN(c2ccc(C(=O)Nc3sc(Nc4cccc5cccnc45)nc3C(N)=O)cc2)CC1 143008765 FZELPUUWRFBLBE-UHFFFAOYSA-N 487.589 3.538 0 1 JHAF Cn1nc(-c2ccccc2)cc1NC(=O)[C@@H]1CCCN1C(=O)Nc1cn(C(N)=O)c2ccccc12 148382822 MJAOYRRVZKCINT-NRFANRHFSA-N 471.521 3.604 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@]23CCCC[C@@H]2C3(F)F)cc1F 216263928 YXSMNJJREGDZRE-AZUAARDMSA-N 458.502 3.588 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CNc1ccc(OC)cc1 299827306 XEWQQVNIEFOGQV-NDEPHWFRSA-N 483.524 3.700 0 1 JHAF CCCCC[C@H](O)c1cn(Cc2ccccc2-n2c(C)nc3cc(OC)c(OC)cc3c2=O)nn1 299862923 OBDYOVGTXGMNQH-QHCPKHFHSA-N 477.565 3.965 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)c(Cl)nc3[nH]2)C(C)C)cc1 586932671 IPZRUAZXYUCCMO-MRXNPFEDSA-N 470.382 3.576 0 1 JHAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC(C)C)c(Br)cc3[nH]2)[C@@H](C)O)cc1 586939971 YNZOXLBGYMSZTH-BLVKFPJESA-N 498.399 3.522 0 1 JHAF Nc1c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)sc2cc(Br)ccc12 587033313 YOPMVKDXMMBYAI-UHFFFAOYSA-N 493.408 3.810 0 1 JHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(OC)c(C(=O)OC)cc4[nH]3)ccc2s1 587033829 NNPMYBBTXPFNDY-UHFFFAOYSA-N 497.529 3.905 0 1 JHAF COC(=O)Nc1ccc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cn1 587244173 BCVWDHMDEGDIJR-UHFFFAOYSA-N 499.575 3.803 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OC(=O)c3nn(C)cc3Br)cc1)O2 587370213 CFHLMIOFQZMIQY-SFHVURJKSA-N 456.296 3.999 0 1 JHAF O=C1c2c(O)cccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(CO)cc(O)c21 587606305 DLVNIFUSRJLLLX-UFHPHHKVSA-N 482.444 3.746 0 1 JHAF COC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587801906 IBJIJPUXEGBBAS-YTEVENLXSA-N 459.315 3.980 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805220 DTHXYCDLQSTLMX-LAJNKCICSA-N 450.304 3.507 0 1 JHAF CC(C)Oc1ccccc1N1CC[C@@H]2CN(CCCSc3nnc(-c4cnccn4)n3C)C[C@@H]21 653719607 QNDFBMWALLMDKL-KNQAVFIVSA-N 479.654 3.752 0 1 JHAF COC(=O)c1ccc(OC2=COc3cc(O)ccc3[C@]23NCCc2nc4ccccn4c23)cc1 962984765 NQSXQXBSWNHIFP-SANMLTNESA-N 455.470 3.529 0 1 JHAF COc1cc2c(cc1OC)[C@@H](c1ccc([S@@](C)=O)cc1)N(C(=O)c1ccccc1N)CC2 963162632 YCNBGDWGOMKRLX-GPNASLBKSA-N 450.560 3.811 0 1 JHAF Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)c2ccccc2C(=O)c2cccc(Br)c21 963491337 MEDZPUQCSIAVBX-UUOWRZLLSA-N 464.315 3.898 0 1 JHAF Cc1cc2c(cc1O)[C@](c1cccc(CN3CCOCC3)c1)(C1CCCCC1)N[C@H](C(=O)O)C2 963558107 ZZLWTQOOZQGAOO-LBNVMWSVSA-N 464.606 3.956 0 1 JHAF Cc1cc(-c2cn(CC3CNC3)c(C3CCN(c4ncnc(N)c4OC(C)C)CC3)n2)ccc1F 1772580530 NTSTWVKDSHLTLO-UHFFFAOYSA-N 479.604 3.760 0 1 JHAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCCN(C)CC1 1772618654 QPASNHHGRLZCGS-VPUSJEBWSA-N 466.645 3.750 0 1 JHAF COc1ccc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ccnc2c1 1772638459 PQSUBHPSDPGUOS-UHFFFAOYSA-N 471.565 3.710 0 1 JHAF O=S(=O)(Nc1ccc([C@@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1cccs1 1857631179 LHIUJQUZFJRKDO-IBGZPJMESA-N 463.631 3.623 0 1 JHAF C[C@]1(CO)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2O)C1 2356442428 BWUHBYAUQSZOCK-DWUZAFATSA-N 476.698 3.809 0 1 JHAF CC(C)=CC[C@]12C[C@@H]3C(=O)N4[C@H](C[C@]5(C)c6ccccc6N[C@H]45)C(=O)N3[C@H]1N(C)c1ccccc12 2356714955 ATLREEVABDWJKO-ZEBDHCANSA-N 468.601 3.982 0 1 JHAF COc1ccc([C@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 1876726 VKAZDQDHIIEBSV-YADHBBJMSA-N 460.442 3.903 0 1 JHAF CCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4041495 SJQYDNHYSAMMPU-RBBKRZOGSA-N 455.555 3.787 0 1 JHAF COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)c1 8662557 UFGIAYPXOWRVAI-UHFFFAOYSA-N 461.474 3.672 0 1 JHAF CN(C[C@H]1COCCO1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 12025813 AVMWCZPZTAZSEX-INIZCTEOSA-N 487.482 3.713 0 1 JHAF COc1ccccc1N1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 13531203 VXWPNYXJBHALNG-UHFFFAOYSA-N 451.592 3.960 0 1 JHAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1cccc(F)c1F)O2 14966316 KQGVDKCLJSQXOY-NRFANRHFSA-N 469.492 3.652 0 1 JHAF O=C(O)[C@@H]1CN(CCCP(=O)(O)O)CCN1CCCCC(c1ccccc1)c1ccccc1 26737127 PLTCUGUYCFUEDX-DEOSSOPVSA-N 474.538 3.627 0 1 JHAF CCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12 28263524 UTMKXMAVCNRTBJ-QGZVFWFLSA-N 465.941 3.562 0 1 JHAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 28895873 QJOHVBLHDNNUNC-AREMUKBSSA-N 477.630 3.774 0 1 JHAF CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N/C=C\c1c[nH]c2ccccc12 29409698 UTJKZLHQWWNPPP-WKMYZCNOSA-N 474.605 3.875 0 1 JHAF N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCC(N)CC3)c2)cc1 68247999 PCTUHSSCHRLPLB-UHFFFAOYSA-N 486.576 3.839 0 1 JHAF in-vitro O=C(O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)COCC3)c1 73166281 IURNZHLUDMSWMR-UHFFFAOYSA-N 477.951 3.811 0 1 JHAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C1OCCO1 82061026 RSOFEISJPOBILT-GOTSBHOMSA-N 454.567 3.818 0 1 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82196576 SDOCGSODZHLOHA-MIDNQKINSA-N 492.616 3.705 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCO)cc1 82197415 UHCUWDFVTKTTAW-SIAKNELWSA-N 464.606 3.551 0 1 JHAF COc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1OC 95574284 DCBVVSSLZZMNEF-UHFFFAOYSA-N 481.524 3.513 0 1 JHAF CCCNC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)c2ccccc2)c1 95592982 JDIUUPSHCNWZNH-COFKYPDJSA-N 473.617 3.879 0 1 JHAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 95689412 BLKNSIVDUMMEFS-OHUGHZGNSA-N 489.657 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474.588 3.625 0 1 JHAF CC1(C)OC[C@H]([C@H]2O[P@](=O)(c3ccccc3)[C@H](NCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)O1 299823684 SFTOZIBEPGKZDW-AEALTLHGSA-N 473.506 3.776 0 1 JHAF COc1ccc2cc([C@@H](C)c3nc4s/c(=C\c5cccc(OC(C)=O)c5)c(=O)n4n3)ccc2c1 299867249 QAACJONHLGEQHT-HQXWYHRWSA-N 471.538 3.938 0 1 JHAF Nc1nc(O)c2nc(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)[nH]c2n1 586948579 JMPLELJLCLRKTA-UHFFFAOYSA-N 474.502 3.901 0 1 JHAF COc1ccc(Cc2nc3ccc(Oc4ccccc4)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956970 MUBXCQINUUIOCM-UHFFFAOYSA-N 479.558 3.976 0 1 JHAF COC(=O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1OC 587108518 SXBZHGNRKQSMNA-HNNXBMFYSA-N 483.468 3.903 0 1 JHAF COc1nccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c12 587173163 RJWRVQORALWSOT-CQSZACIVSA-N 462.529 3.740 0 1 JHAF C[C@H](NC(=O)CCC(=O)O)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573893 UZWGQZXKHSNIHI-XEVPPGCJSA-N 461.470 3.619 0 1 JHAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582094 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CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](CC=C6C=CCC(=O)[C@@]65C)[C@]3(O)CC[C@@H]42)C1 31500023 LNINXSFPCHLADE-UENQGIQXSA-N 466.574 3.973 0 1 JHAF Cc1cccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 32138365 XFHMVSHTEOTFNB-NCXUSEDFSA-N 455.363 3.555 0 1 JHAF O=C(NC1CCN([C@@H]2CCc3c2ccc2c3OCO2)CC1)c1cc(=O)c2cc(F)ccc2o1 36126700 HBSVFKQUQSKJAY-LJQANCHMSA-N 450.466 3.543 0 1 JHAF CC(=O)c1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)cc1 38270350 WTMLMFQKUPUNEO-IBGZPJMESA-N 495.601 3.562 0 1 JHAF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2cccnc2)cc1OC 40422730 QXTAWNHYFDPOOV-HSZRJFAPSA-N 491.588 3.574 0 1 JHAF C=CCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CCCCC1 44681449 ZKKUNNLSYGDOJU-WDOULJOOSA-N 461.672 3.996 0 1 JHAF biogenic CCN(CC)C(=O)c1c(N2CCN(Cc3ccccc3)CC2)c2cccnc2n2c(C)cnc12 45320304 DCSDEQKUDSLYPM-UHFFFAOYSA-N 456.594 3.995 0 1 JHAF CC(C)N1CCC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1 55646899 DHDLGBHAWVJLTH-JLTOFOAXSA-N 466.032 3.628 0 1 JHAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCc2ccccn2)cs1 82071863 XVOSGMIHOQIXCX-HXUWFJFHSA-N 455.605 3.918 0 1 JHAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCCCN(C)C)C3)cs2)c1 82081550 LHHKZSSVCAYICJ-QGZVFWFLSA-N 475.611 3.565 0 1 JHAF CCOc1ccc(CCNc2ncc(C(=O)NCCOC)c(-c3ccccc3)n2)cc1OC 82134124 AHCJVVNYNBIOPU-UHFFFAOYSA-N 450.539 3.582 0 1 JHAF O=C(COCc1ccccc1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196086 NVKMGMSFDUEXKY-UHFFFAOYSA-N 474.483 3.656 0 1 JHAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82220053 CUXYVCSOMHFWKB-COFKYPDJSA-N 478.633 3.960 0 1 JHAF 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 86050035 MAYJEFRPIKEYBL-SFQJBPJRSA-N 454.519 3.925 0 1 JHAF in-man CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@H](C)CO2 95690616 DCHCVUMEJAAHBI-DFIYOIEZSA-N 497.640 3.619 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CN(Cc2ccccc2)C1 95868521 XKIGDSVRRHWMBV-XMMPIXPASA-N 459.590 3.616 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888088 QDSIQZBQUFCWNR-ODGPQVTHSA-N 494.592 3.936 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1 95901207 QIOMYHALEWQKEN-DFICYWPVSA-N 497.567 3.591 0 1 JHAF CC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 100644543 IQHFOESFDBWYCM-JRSBBXGCSA-N 486.012 3.677 0 1 JHAF CC(C)(C)n1ncc(OCc2nnc(-c3c(F)c(F)c(F)c(F)c3F)o2)c(Cl)c1=O 103215889 PUOYQJCVAQKIPO-UHFFFAOYSA-N 450.751 3.976 0 1 JHAF CC(=O)N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1 114764097 HQXPOYRHGQLBJW-NRFANRHFSA-N 465.642 3.861 0 1 JHAF CC1(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN(C(=O)C2CCCCC2)CC1 118798898 DLPLELNVVGUNFT-UHFFFAOYSA-N 486.624 3.707 0 1 JHAF O=C(c1ccccc1)C1CCN(c2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)CC1 169351208 NQEZYRSRLINRNS-MUUNZHRXSA-N 474.601 3.850 0 1 JHAF COC(=O)C[C@@H]1c2ccccc2C2=C(C[C@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)N1C(=O)OC 254042438 GKDCPXQLSLEVQI-CLRBFKQDSA-N 474.513 3.930 0 1 JHAF COc1ccc(COc2nc(N3CCC4(CC4)C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl 261184423 WXEZZMYEXDEVQT-IYARVYRRSA-N 487.000 3.741 0 1 JHAF CCCCO[C@H]1CCc2c(ccc3nc4c(cc23)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)O1 299839166 RVPNBGHSHAWRDW-KCWPFWIISA-N 476.529 3.547 0 1 JHAF CCCCCCNS(=O)(=O)c1ccc(OCC)c(-c2nc(O)c3c(n2)c(CCC)nn3C)c1 299861629 IMJXYAAPYNFYLP-UHFFFAOYSA-N 475.615 3.946 0 1 JHAF CN1CCC[C@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 299879583 KXRHDPSSOMLACN-ICSRJNTNSA-N 494.573 3.697 0 1 JHAF Cc1cc(Cl)cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586934698 DLRDUHFRSGBGNT-HNNXBMFYSA-N 476.407 3.632 0 1 JHAF CC(C)COc1cc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2cc1Br 586942460 LXJJDUOZAPOPSS-UHFFFAOYSA-N 487.807 3.930 0 1 JHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(OC)nc4[nH]2)cn3C2CC2)CC1 587173065 TYIWMJANKLNNPQ-UHFFFAOYSA-N 462.529 3.564 0 1 JHAF CCn1ncc([C@@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587343030 RBBBPYGSNLVIOE-AOYPEHQESA-N 465.525 3.643 0 1 JHAF Cc1nn(C)c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1Br 587653146 DNCTXHRVPNECMH-UHFFFAOYSA-N 459.250 3.835 0 1 JHAF CC[C@@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587849747 NNFSGFMMNHHBJX-MPBGBICISA-N 472.424 3.634 0 1 JHAF COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)c3ccccn3)C3CC3)c2=O)cc1C 653851983 SFSRYGQZPDNWCU-GOSISDBHSA-N 469.929 3.864 0 1 JHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3ccc(OCCN4CCOCC4)c(Cl)c3)N12 962673313 UKMJFOXRVGUJTC-SHQCIBLASA-N 496.007 3.787 0 1 JHAF COc1ccc(OC)c([C@@]2(c3ccccc3OC(C)=O)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963014792 AMNWJBMIQUAMFI-WRHNGFHOSA-N 472.541 3.974 0 1 JHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1c(F)cccc1N1CCOCC1 963149808 QYMORKYKTRBVPF-UZUQRXQVSA-N 477.558 3.629 0 1 JHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)C[C@@H]1c1cccs1 1772574514 SLKYBRZEZAXYCM-GOSISDBHSA-N 472.554 3.982 0 1 JHAF NCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1 1772651387 IDKQUMURVQLNFM-UHFFFAOYSA-N 496.905 3.807 0 1 JHAF Cc1cc(C(=O)NCCNC(=N)N)ccc1NS(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 1857538711 JYCPSBNFEASLAD-UHFFFAOYSA-N 487.670 3.604 0 1 JHAF O=C(CCN1CC[C@H]2OCC[C@@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857578180 NCWZNAMKRCCGCA-RHSMWYFYSA-N 469.636 3.505 0 1 JHAF Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12 1857601224 JGEOHIVQVGBPIH-UHFFFAOYSA-N 462.506 3.755 0 1 JHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CN(Cc3c[nH]c4ccc(Cl)cc34)C[C@@H]2C1 1857629883 HTHTZBDFQBOXDD-YYDVJCTNSA-N 461.997 3.763 0 1 JHAF COc1ccccc1CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1857633219 KZMNZYMQVXSJFI-HXUWFJFHSA-N 466.921 3.643 0 1 JHAF CN(C)C1=N[C@@H](c2ccc3cc(OCC(=O)c4ccc(Br)cc4)ccc3c2)NC(=N)N1 1857653769 MUXYKKGEXZYSBG-NRFANRHFSA-N 480.366 3.908 0 1 JHAF C[C@H](CO)C(=CCO)CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2C3=C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@]21C 2356411133 IQFXYYQXYHWLIR-JUIYWVLTSA-N 474.682 3.751 0 1 JHAF CC(C)[C@H](C)[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C=C[C@@H](O)C(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356598610 VLHHDCPLZKAFIF-LJCVIITGSA-N 474.682 3.582 0 1 JHAF C[C@@H](CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 2356660684 PZIRUHCJZBGLDY-ZNEDPSJVSA-N 462.627 3.862 0 1 JHAF CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356670193 CVXIEYXJQSRIAC-KANCKMFJSA-N 466.703 3.598 0 1 JHAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 768573 UEXBWGRKZGPSMN-PZJWPPBQSA-N 466.340 3.673 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 770188 OVPCSKXOYUZREY-RMTZWNOUSA-N 470.573 3.783 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4056018 NKVTYNLWURPSAM-ZEYPLWLESA-N 455.942 3.568 0 1 JHAF COc1ccc(-c2nc3c4ccccc4n(CC(=O)Nc4cc(F)ccc4F)c(=O)n3n2)cc1 8601952 PFLOCGDRZCVSAY-UHFFFAOYSA-N 461.428 3.637 0 1 JHAF CCOC(=O)Cn1c(=O)n(C2CCCCC2)c2nc(-c3ccc(C(C)C)cc3)nc(C(N)=O)c21 8610390 LDKYQDXUQUDJIN-UHFFFAOYSA-N 465.554 3.551 0 1 JHAF COc1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 13529927 YMPMBNSALFUAEJ-UHFFFAOYSA-N 462.531 3.756 0 1 JHAF CCNC(=O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21 13601418 NZXDRBDVKHQYDO-MRXNPFEDSA-N 451.267 3.520 0 1 JHAF CC(C)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13819767 MDBNXBYTYXBEOF-SFTDATJTSA-N 488.531 3.533 0 1 JHAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCCCCc2ccccc2)C[C@@H]3[C@@H]1C5 25999940 ICRFIYUMWKRNHE-WYGKXPGCSA-N 463.618 3.814 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)c1ccccc1 28102478 BCHRVCDBKIFELQ-LWSSLDFYSA-N 476.573 3.621 0 1 JHAF CCc1cc(NC(=O)N[C@@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 28341497 YWAOFPGSUKFCJO-JOCHJYFZSA-N 465.577 3.797 0 1 JHAF C=C(N)NCCC(=O)N[C@@H]1C[C@@H]2C[C@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1 28523022 FXXYFMCSKFAZQV-MGAWLJPUSA-N 476.665 3.661 0 1 JHAF O=C(CNCc1ccc(Cl)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 29559775 OQMVEWCTQRVEHK-SANMLTNESA-N 489.019 3.997 0 1 JHAF Cc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)n1-c1cccc2ccccc12 35002935 FTXWCLXVYKWGNP-UHFFFAOYSA-N 487.994 3.761 0 1 JHAF COc1cc(C(=O)OCCn2c3c(c4ccccc42)C[C@@H](N(C)C)CC3)cc(OC)c1OC 39214084 BHRQDCAZOJXVTK-SFHVURJKSA-N 452.551 3.943 0 1 JHAF C#CCN(C)C(=O)C[C@@H]1c2nc(NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553247 YENQTUIPJPIWJO-KFJFRPCUSA-N 481.662 3.652 0 1 JHAF biogenic Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CCN(Cc3ccc4nsnc4c3)C2)no1 45195154 RWCJJIFZYJOHPT-LJQANCHMSA-N 460.563 3.877 0 1 JHAF OC[C@H]1O[C@H](n2c(SCc3ccc(Cl)cc3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 49021750 MZOWRWQIXJBCDK-TVFCKZIOSA-N 475.781 3.900 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)CP(=O)(OCC)OCC)C1 82207984 DHVFESHTAHWOPB-FPOVZHCZSA-N 486.521 3.537 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccnc1)O2 95708921 YZQFNCBZUXVHJJ-YZIHRLCOSA-N 474.605 3.804 0 1 JHAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1Cc1ccccc1 95865317 GKAOCSANYLFQCM-UFSCGKGDSA-N 483.612 3.923 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccnc1)CC31CCN(C(=O)c2cccnc2)CC1 95865417 SDDXNAKFTAAZGM-VWLOTQADSA-N 497.599 3.690 0 1 JHAF CNCCOc1ccc2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O 166647704 GIVVAJOKWGVZMD-RFRHCEIRSA-N 451.950 3.962 0 1 JHAF in-vivo CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C(=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1NC[C@H](C)C[C@H]1O 255223078 KOJVZJIMHQWOHG-KEERZYOESA-N 489.697 3.722 0 1 JHAF Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc(C)on3)n2Cc2ccco2)n1 299823264 UBTYSBXISPCZJH-UHFFFAOYSA-N 471.568 3.646 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1 299879441 KRURCFWJFXRIAL-HWPYFTPESA-N 450.579 3.507 0 1 JHAF CC1=C(C(N)=O)[C@H](c2ccc(OC(F)(F)F)cc2)N2NC(SCc3ccccc3)=NC2=N1 473135828 LMBLCFHSOBGPPW-KRWDZBQOSA-N 461.469 3.865 0 1 JHAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc3ccc(O)c1c23 586994594 XVKVNLOSUOHAKO-UHFFFAOYSA-N 472.522 3.840 0 1 JHAF Nc1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)ccc1F 587139547 OLLNESNBMYBTKT-UHFFFAOYSA-N 469.459 3.874 0 1 JHAF N=C(N)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587173129 QKIBTRGHWJUNIH-HNNXBMFYSA-N 473.556 3.620 0 1 JHAF COc1cc(N)c(I)cc1-c1nc2ccc(Br)c(O)c2[nH]1 587180281 MBCYHGIEHBLNBN-UHFFFAOYSA-N 460.069 3.893 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356453 JXPSYDLWBZEABU-IGKIAQTJSA-N 492.455 3.689 0 1 JHAF COc1cc2c(cc1OC)C(=O)N(C[C@]1(C)CC(=O)c3cc(C)cc(N)c3O1)/C(=C/Cl)N2 587374633 ILSAEQLQZCNYEG-RZYZHNGTSA-N 457.914 3.924 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)N1 587764871 ADXQJPQLQSXORT-FATZIPQQSA-N 477.374 3.574 0 1 JHAF COC(=O)[C@]1(CC(=O)c2cc(OC)ccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587804153 BDPSJSLUVVFURT-VERVWZFWSA-N 480.330 3.781 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587809847 VLTJJVDHBBKSEM-GTJPDFRWSA-N 452.320 3.946 0 1 JHAF Cc1cc(-c2nnc(SCC(=O)n3nc4cc3Oc3ccc(F)cc3-4)n2C[C@H]2CCCO2)nn1C 587876694 WABAVKJLOLWFSD-OAHLLOKOSA-N 495.540 3.707 0 1 JHAF Cc1ccc(CN(CCc2ccccc2)C(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@@H]2C)s1 618013242 LJCQHQQTQFXWOO-RZTXVSJASA-N 462.619 3.836 0 1 JHAF COCCNC(=O)c1cccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1 621476484 DMXAIWAWYDGJIU-UHFFFAOYSA-N 453.292 3.779 0 1 JHAF C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cccc(Cc2nnc(O)c3ccccc23)c1 653790882 ABVDCRPDOUVOTD-CYBMUJFWSA-N 468.439 3.754 0 1 JHAF O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)c1 1772586282 OGTWWZDGBKFYPB-KHPPLWFESA-N 480.477 3.749 0 1 JHAF CCOc1cccc2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)c(=O)oc12 1772627866 OCXYUPDNHYPTNX-UHFFFAOYSA-N 457.486 3.956 0 1 JHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H](Oc2cc(C(F)(F)F)ccn2)C1 1772642449 SZOBECQLVLZGIW-MRXNPFEDSA-N 453.371 3.610 0 1 JHAF O=C(CCc1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 1857612863 KNYKIZUZHCGWNE-LJQANCHMSA-N 461.957 3.582 0 1 JHAF O=C(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)C[C@@H](NC(=O)Nc1ccc(C(=O)O)cc1)CC2 1857656827 GFFNLJNUAGIAQG-INIZCTEOSA-N 495.517 3.863 0 1 JHAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1Sc1ccccc1 2356865826 WDBBOJBYDPUEQB-BDXSIMOUSA-N 493.467 3.799 0 1 JHAF CCCCN1CCN(C(=O)c2ccc(CNC(=O)c3cccc(Br)c3)cc2)CC1 203475774 NTPWRDRDYPROND-UHFFFAOYSA-N 458.400 3.937 0 3 JHAF O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 8595747 LZZJAFQYEQRPIA-LLVKDONJSA-N 454.936 3.523 0 1 JHAF CCCN(c1ncccc1NCC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 13758776 CPLJMDKUVKHJLG-UHFFFAOYSA-N 498.653 3.887 0 1 JHAF O=C(O)/C=C/c1ccc(-c2nc3c([nH]2)c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccccc2)cc1 13806275 NQZJYXQDYMWLRV-DTQAZKPQSA-N 478.508 3.748 0 1 JHAF C=CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S 16028523 XEBXJYUSOZNJQA-XMSQKQJNSA-N 463.559 3.823 0 1 JHAF biogenic C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1 28870322 AGSWPZXGFSITHZ-SFHVURJKSA-N 457.521 3.707 0 1 JHAF NC(=O)[C@H](Cc1c[nH]cn1)N(Cc1cccc(Br)c1)Cc1cc(-c2ccccc2)on1 29559093 CEYZTLVBILUAJF-NRFANRHFSA-N 480.366 3.926 0 1 JHAF CC(C)N(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 40949505 IUXMWEONGIFJKY-UHFFFAOYSA-N 496.615 3.679 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(c1ccc(C)cc1)C4 40981239 LPQHRVKOSBBLKD-LJAQVGFWSA-N 495.535 3.745 0 1 JHAF COc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC 45384233 AQXIMVWUURMKKC-UHFFFAOYSA-N 457.280 3.523 0 1 JHAF Cc1cc(=O)oc2cc(OCCCCCn3cncn3)cc(OCCCCCn3cncn3)c12 66073864 WZMUNDBXBLZTML-UHFFFAOYSA-N 466.542 3.783 0 1 JHAF CCN(Cc1ccccc1)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1 71329554 MXNMLKLGPPABBZ-UHFFFAOYSA-N 493.055 3.955 0 1 JHAF O=C(NCc1ccncn1)c1ccc(Oc2ccc(CC[C@]3(O)CN4CCC3CC4)cc2)cc1 72173464 YROZMGJALTWTLQ-MHZLTWQESA-N 458.562 3.588 0 1 JHAF CC(C)[C@@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206661 CIFMYUFGEYIORT-QHCPKHFHSA-N 483.572 3.628 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C 95688734 UMCPMTYKFZLTFT-GGUMNFRJSA-N 499.583 3.821 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C 95692473 LPOPNFSKLDAMKV-XFQAVAEZSA-N 485.547 3.794 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1cccnc1 95708516 YMTIGPHBWRMBLX-MPCDZSKCSA-N 478.568 3.635 0 1 JHAF COc1ccc(OCCN2CCC[C@@H](COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)C2)cc1 101645619 HQGCKFCBPVIONF-VQTJNVASSA-N 480.561 3.542 0 1 JHAF CC(C)Oc1ccc(S(=O)(=O)N2CC[C@H](n3nc(CC(=O)O)c4cc(Cl)ccc43)C2)cc1 114688970 DEORNRGQZKVFJO-INIZCTEOSA-N 477.970 3.740 0 1 JHAF Cc1nnc([C@@](C)(CC2CC2)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3(F)COC3)cn2)o1 146218234 GMODEDFKPMHWPP-JEOXALJRSA-N 472.439 3.743 0 1 JHAF CCOCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169696582 MAHCGSKWRPIGLE-YADHBBJMSA-N 477.517 3.916 0 1 JHAF Cn1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3F)c2)c2cncnc21 169707743 HALKCIYQNUXSTH-UHFFFAOYSA-N 457.387 3.933 0 1 JHAF C[C@H]1CC[C@@H](C(=O)N2CCCC2)CN1c1ccc2[nH]c(C3(n4cc(Cl)cn4)CC3)nc2n1 221078141 UVOWBJDUKKAOQZ-JKSUJKDBSA-N 453.978 3.573 0 1 JHAF COC(=O)C1=C(C)N=C2C[C@H](c3ccc(OC)cc3)[C@H](C(=O)OC)C(O)=C2[C@H]1c1ccccn1 299846737 MLKDIKHDPCFZKG-WTNAPCKOSA-N 462.502 3.864 0 1 JHAF O=[n+]1[nH]c2c(I)cnn2c2cc(NCc3ccc(Cl)cc3)ccc21 377845199 CNACZJXZXWSKSI-UHFFFAOYSA-N 452.663 3.600 0 1 JHAF O=C(O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586949878 FBGBONWCAFOMBK-UHFFFAOYSA-N 451.460 3.500 0 1 JHAF C[C@H](O)c1ncc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)s1 587022798 YWTRBHFWTMBYAR-INIZCTEOSA-N 476.606 3.739 0 1 JHAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cnc(Cl)nc3)nc1-2 587086183 WGMUAVBJCCGYHJ-UHFFFAOYSA-N 472.875 3.596 0 1 JHAF O=c1c(-c2nc3c(O)nncc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587112571 WFSGTXRXEVATTR-UHFFFAOYSA-N 455.318 3.973 0 1 JHAF COC(=O)c1cc(Br)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1C 587540329 NIZRSJYWDMWKJZ-JXFKEZNVSA-N 458.264 3.983 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569968 TVQRSPJWRPOGQH-SQJMNOBHSA-N 466.417 3.529 0 1 JHAF O=C(O)C1C[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584793 BBBURWMVOSXOSU-RFURPJJWSA-N 499.519 3.976 0 1 JHAF COc1c2c(c([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3c1OCO3)CCN(C)C2 587593580 KMBCVYNUECWZES-IDISGSTGSA-N 475.497 3.994 0 1 JHAF CCOC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1ccc(Br)cc1 587649466 VIOKRRZLPXUWGA-UHFFFAOYSA-N 450.310 3.742 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)N1 587743242 OACDYMBQHISMRB-XZRIDHLOSA-N 477.374 3.886 0 1 JHAF CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587849748 NNFSGFMMNHHBJX-ODXCJYRJSA-N 472.424 3.634 0 1 JHAF COC(=O)c1cccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1Br 962633985 HMOOVBBDAFDINR-CVDCTZTESA-N 469.335 3.972 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(CC3(CCN(C(C)=O)CC3)Oc3cc(O)ccc31)N(C)[C@@H](C)C2 962635322 RIYISRNPLBRFJG-SOKVYYICSA-N 466.578 3.693 0 1 JHAF COc1ccc2c(c1OC)[C@@](C)(c1c3c(c(OC)c4c1OCO4)CN(C)CC3)N(C)[C@@H](C)C2 962636899 NTMGNDMLEVIIIK-HAWMADMCSA-N 454.567 3.569 0 1 JHAF COC(=O)c1nc(N)sc1[C@@]1(c2ccc(F)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962715037 STJBDRSWGNLIPM-VFNWGFHPSA-N 479.455 3.589 0 1 JHAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2cccnc2)([C@@H]2CCNC2)N1C(=O)c1ccccc1 963449622 RGHWNSZXNSQPKA-COVQPCOOSA-N 466.541 3.568 0 1 JHAF COc1cc2c(cc1OC)[C@@](C)(Cn1cc(C)cn1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795379 CTFOFNIIVDCVJR-HHHXNRCGSA-N 472.545 3.873 0 1 JHAF CCOC(=O)c1ccc(C[C@@H](CCC(=O)NOCc2ccc(OC(C)=O)cc2)C(=O)OCC)cc1 1772587622 LPANGVCMKDFBSH-JOCHJYFZSA-N 485.533 3.539 0 1 JHAF Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4OCCO)[C@@H](Cc4ccccc4)C3)cc2c1 1857610903 OXOHBVRQGFONIM-VWLOTQADSA-N 497.595 3.943 0 1 JHAF C=CS(=O)(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)c1 1857769148 JLIJEMCPYYMHGK-INIZCTEOSA-N 467.591 3.719 0 1 JHAF CC1(C)C[C@@H](NCc2ccc(CO)o2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 2356823709 GNYRPIUVHHBKTA-HSWFVFMJSA-N 469.626 3.689 0 1 JHAF Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 2356863505 URHBCKZKKRNNAW-ACRUOGEOSA-N 450.583 3.637 0 1 JHAF O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1Cc1ccccc1Cl 4035381 YGEMUJHRXZSIBA-QHCPKHFHSA-N 489.447 3.813 0 3 JHAF CCCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6481455 FJEFTBHZJRFWKG-OAHLLOKOSA-N 480.034 3.594 0 3 JHAF CC(=O)N1CCc2c1cccc2S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(Cl)cc1 206492605 ZWEHRNZUDDRROG-IBGZPJMESA-N 463.987 3.581 0 3 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 777020 YXLZEXHPZKYERT-FUDKSRODSA-N 458.599 3.741 0 1 JHAF CC(=O)c1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 1893329 RKTQDYUICJAAKQ-UHFFFAOYSA-N 483.911 3.682 0 1 JHAF COc1ccc(CN[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4=O)cc32)cc1 2489009 NVWGMQYBIXKNJN-HSZRJFAPSA-N 465.594 3.830 0 1 JHAF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1Br 13815624 JQBUPYPWHBIMNX-UHFFFAOYSA-N 487.309 3.556 0 1 JHAF CCC[C@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)CCN3CCCCC3)[C@@H]21 26500585 YUAGXXDKPAMZTA-RMTZWNOUSA-N 497.661 3.633 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1 27656681 ILTMQKYWOPLCSC-UHFFFAOYSA-N 450.775 3.866 0 1 JHAF CCOC(=O)[C@H](OC(=O)NCc1ccccc1)N1C(=O)C(CC)(CC)[C@H]1Oc1ccccc1 28466724 PZADQHZHCZIQCQ-NZQKXSOJSA-N 454.523 3.856 0 1 JHAF COc1ccc(CCNCCCCNC(=O)c2cc(Br)cc(OC)c2OC)cc1OC 28882537 DCDYQGOMVMXRKQ-UHFFFAOYSA-N 495.414 3.826 0 1 JHAF NCCCn1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)c2ccccc21 29125245 VZARMENICQXOFQ-UHFFFAOYSA-N 463.335 3.801 0 1 JHAF COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O 29401103 XPQNJJQQAZIHMI-GIWBLDEGSA-N 458.946 3.524 0 1 JHAF Cc1ccccc1-c1cnc(N(C)C)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O 34356986 KFIPSMBXBXMGGF-NRFANRHFSA-N 463.538 3.686 0 1 JHAF Cn1c(=O)nc(NC2C[C@@H]3CC[C@H](C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21 36126657 HKBQLXYNZOLAHS-AYHJJNSGSA-N 452.942 3.923 0 1 JHAF COC(=O)/N=c1\[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(Br)c3)cc2[nH]1 38270312 SAUOGRRUASVWDT-QHCPKHFHSA-N 493.317 3.779 0 1 JHAF COCc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(C)c(C)o3)n2)n1 45244990 VDMGQNAZWGZLSQ-UHFFFAOYSA-N 455.584 3.969 0 1 JHAF CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2CCOCC2)C1 71295146 CFFHQGYBIQAXID-OFNKIYASSA-N 468.564 3.713 0 1 JHAF O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@@H](O)CN1CCN(C(=O)c2ccccc2)CC1 73170146 PXCVNZQNLMEBLN-VWLOTQADSA-N 490.575 3.839 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OC[C@@H]3CCCN3C)co2)cc1 82074599 CSGMRVAPHFXGEF-UPVQGACJSA-N 477.561 3.603 0 1 JHAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2C2CCCC2)cc1C 82191781 KBVKYHOJYDLYJV-FQEVSTJZSA-N 477.565 3.960 0 1 JHAF CC[C@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207568 AWAUFWCHHMHGGP-HNNXBMFYSA-N 461.349 3.887 0 1 JHAF Cc1ncsc1CCn1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208572 HXATZUPLYDKITL-FQEVSTJZSA-N 459.575 3.645 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 82219808 SORQHEDFBMKMGK-MAUKXSAKSA-N 473.035 3.626 0 1 JHAF CSc1ccccc1Nc1nc(N2CCC[C@@H]3CNC[C@@H]32)nc2c(NCC3CC3)ncnc12 84668867 AYFLWWXYKYRICQ-AEFFLSMTSA-N 462.627 3.895 0 1 JHAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc4ccccc34)CC2)cc1 84704910 WMJKIMAXEPLJFO-UHFFFAOYSA-N 479.558 3.607 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C 95691001 DKSPUDZDLBRLRD-BVFVYWQFSA-N 494.636 3.826 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CC1CC1)[C@@H](C)CO2 95691269 MQBPYFVBIBWVKN-IUKKYPGJSA-N 473.614 3.558 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccc(F)cc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95692336 DLQPGZNWCDDUSB-HOOSLVGPSA-N 499.583 3.821 0 1 JHAF CN(Cc1ccccc1C(=O)NCC1CCC1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 95921395 LOEPUEZHCDNOEG-FQEVSTJZSA-N 496.560 3.551 0 1 JHAF in-vitro O=C(NCCN1CCN(c2ccccc2)CC1)c1cc(Br)c2ccccc2c1O 96305592 KOUYXAYVESBRAY-UHFFFAOYSA-N 454.368 3.860 0 1 JHAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC(=O)N1CCOCC1 114822485 KCIJBEJQKOVUTG-UHFFFAOYSA-N 463.321 3.926 0 1 JHAF CCCS(=O)(=O)N1CC(COc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)C1 143254343 DZEKCFUHRSRYIP-ZEQRLZLVSA-N 463.043 3.990 0 1 JHAF NC(=O)c1cccnc1COc1cc(-c2ccc(OC3CCOCC3)nc2)cc2ncccc12 147827166 IBOHDBXHLUXNLI-UHFFFAOYSA-N 456.502 3.928 0 1 JHAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccccc1OC 169686015 JKQXNVPYBNAZIS-SFYKDHMMSA-N 451.523 3.607 0 1 JHAF C[C@H](OC(=O)/C=C/c1ccccc1)[C@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 255200733 BPTWUMQKPBIGJX-PPBDZSOESA-N 496.644 3.772 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NC[C@H](O)CC 299886319 WZSFPQCNJGLDMY-YFZFPPMRSA-N 479.346 3.966 0 1 JHAF Cc1ccc2nc([C@@H](N)CCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2n1 586944788 ZQSBUHRYWRWYPO-IBGZPJMESA-N 466.611 3.634 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5ncnc(Cl)c5[nH]4)[nH]c23)cc1 586952531 FLULORCTEMHPCI-UHFFFAOYSA-N 454.899 3.964 0 1 JHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CC1 587092042 QTJKTWCBWAUOMK-UHFFFAOYSA-N 477.505 3.772 0 1 JHAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2CC[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)[C@H]2C1 587431838 IANXVUALZFYDRL-DSXILLOJSA-N 479.573 3.933 0 1 JHAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CS(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 587663816 SEJNHXXABCWIFN-UHFFFAOYSA-N 485.606 3.861 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(I)cnc2N)N1 587732032 KGVYNFFGYAZEFF-WJWGPLDTSA-N 462.104 3.794 0 1 JHAF COc1ccc(CNC(=O)c2cc([C@@]3(C)c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)c[nH]2)cc1 962661508 HVMGIJNWCKRKNM-URLMMPGGSA-N 498.583 3.864 0 1 JHAF Cc1c(C(=O)N2CCC3(CC2)C[C@H]3c2nnc(-c3ccccc3)o2)cnn1-c1nc(O)c2c(n1)CCC2 1857581000 QVMSRLZADTZAKV-FQEVSTJZSA-N 497.559 3.625 0 1 JHAF O=C(CSc1nnc(CN2CCSC2=O)n1CCCc1ccccc1)NC1CCCC1 1857615271 YOARPBKZZICAIN-UHFFFAOYSA-N 459.641 3.731 0 1 JHAF CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5[C@H]6CO[C@H]5CO[C@]43O6)C2)O[C@@H](C)[C@H]1O 2356435562 GIBDEJWEHLGSCL-RUTIZTFJSA-N 490.637 3.576 0 1 JHAF COc1ccc([C@@H]2OC[C@H](Cc3ccc(OC(C)=O)c(OC)c3)[C@@H]2COC(C)=O)cc1OC 2356679397 STHQLLZVDDDCQI-RLSLOFABSA-N 458.507 3.747 0 1 JHAF Cn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)[C@@H](C(=O)O)CC3 642477 FKAALJFKAAJTIW-NSHDSACASA-N 479.377 3.847 0 1 JHAF COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N(C)C)cc32)cc1 758289 DTEIUCZCRXEARM-RUZDIDTESA-N 493.604 3.650 0 1 JHAF CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N(C)C)ccc1O2 788079 KEFFBZLMFRIPBY-QHCPKHFHSA-N 453.558 3.565 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCc2ccco2)C(=O)[C@@]31C 2108729 MYVUNWXPTBRFIH-HHHXNRCGSA-N 484.512 3.940 0 1 JHAF biogenic CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccccn3)CC2)[C@@H]1c1cn(C)c2ccccc12 4792979 VIKYSLZOJXFIKX-SXOMAYOGSA-N 479.584 3.833 0 1 JHAF COc1ccc(C[C@@H](COC(C)=O)/C(=C\c2ccc3c(c2)OCO3)COC(C)=O)cc1OC 14677563 QBKCYLIJKLGCQD-VFCVOOQNSA-N 456.491 3.801 0 1 JHAF COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)cc1 14969467 WDTKVYDFBNLOOJ-UHFFFAOYSA-N 495.583 3.911 0 1 JHAF COc1cccc(-c2c3n(c(=O)n(C[C@H](N)c4ccccc4)c2=O)[C@@H](c2ccccc2)CO3)c1F 28135309 UHWFKVBMPMUNLY-LEWJYISDSA-N 473.504 3.507 0 1 JHAF O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)C[C@@H](c2cccc(F)c2)CC1 49035958 ZODXLROJVMPXGA-AWEZNQCLSA-N 454.433 3.765 0 1 JHAF CO/C=C(/C(=O)OC)c1ccccc1CONC(=O)c1cc(Br)c(Br)[nH]1 71416599 YZVHCGXYLPJXLD-FMIVXFBMSA-N 488.132 3.562 0 1 JHAF COc1c(C)cnc(C[S@@](=O)c2nc3cc(N4CCCCC4)c(NC(C)=O)cc3[nH]2)c1C 72174352 SWCOJIINBDBHGE-YTTGMZPUSA-N 455.584 3.840 0 1 JHAF COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCc3c(F)cccc3F)c2cc1OC 82129521 PUAFLSWAZTWAIP-UHFFFAOYSA-N 486.567 3.587 0 1 JHAF COc1ccc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2CCNC(C)=O)cc1 82184798 OJZPVIBTRBUQNP-UHFFFAOYSA-N 450.930 3.904 0 1 JHAF CC[C@H](O)CC[C@@H](C[C@@H](CCc1cc(OC)c(O)cc1-c1ccnc(N)c1)OC(C)=O)OC(C)=O 85629464 KFVFKISFYQRRKW-BDTNDASRSA-N 488.581 3.782 0 1 JHAF biogenic,in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1ccncc1 95700728 FBZSRCRYTKQNEL-MPCDZSKCSA-N 478.568 3.635 0 1 JHAF Cc1ccc(CCn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1 96285703 HRICVWHREHUIHK-UHFFFAOYSA-N 461.657 3.900 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3C[C@@H](C)N[C@H](C)C3)cc2)n1 142062502 FRWYZGGZICZWEB-NXWNEQKCSA-N 452.603 3.813 0 1 JHAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(O[C@@H]4CCOC[C@H]4O)ccc3Cl)nnc12 145785624 JZGADQOBDYEWGP-WOJBJXKFSA-N 451.914 3.707 0 1 JHAF COc1ccc(C(=O)Nc2cccc([C@@H](CCO)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1 166238526 LDFNTCCSAZUOGI-JOCHJYFZSA-N 471.517 3.525 0 1 JHAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C\[C@H]3[C@@H]1O 195499247 SEJHGGVKMSZDDH-IFKJHOBJSA-N 479.617 3.636 0 1 JHAF C[C@@H]1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)NCCN(C)C)c3)nn3ccnc23)n1 207382374 DOGIPVLJNCTKRX-LJQANCHMSA-N 484.608 3.815 0 1 JHAF C[C@@H](C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCNCC3)c2)ncc1C(F)(F)F 211035258 ZYAMSUYXTXWKGM-OAHLLOKOSA-N 487.530 3.734 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341 253634378 RZPNIXIVPLDNKN-YIZUCYOUSA-N 475.629 3.727 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c2c1 587132043 HYIPSMNQTRRGRM-AWEZNQCLSA-N 458.531 3.611 0 1 JHAF COc1cc2nc(-c3ccc(I)c(I)c3)[nH]c2cn1 587179124 QNMKYIKXOUGTGY-UHFFFAOYSA-N 477.043 3.843 0 1 JHAF CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516516 CXMYVNXENGMZKR-AFMDSPMNSA-N 471.550 3.659 0 1 JHAF Cc1c(I)cnn1C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569873 NBYIDLOEIUYGDN-FXAWDEMLSA-N 476.270 3.922 0 1 JHAF CS(=O)(=O)c1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605268 BSDQKLIAUVYSQR-XUZZJYLKSA-N 468.483 3.518 0 1 JHAF Cn1c(=O)c(S(=O)(=O)Cc2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 653797769 IHMFRBDNCWXKSN-UHFFFAOYSA-N 481.484 3.806 0 1 JHAF Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F 653842750 GOZZYNGIYPRQOB-UHFFFAOYSA-N 497.491 3.529 0 1 JHAF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5nccnc5c4)nn3)ccc2O)c1 653918655 WREGKVBLEGKFQF-UHFFFAOYSA-N 466.457 3.622 0 1 JHAF COc1ccc2c(c1OC)[C@]1(CCN(C(=O)OC(C)(C)C)CC[C@@H]1F)NCC21CCOCC1 963193898 VWKWMVRSTMURNR-UQBPGWFLSA-N 464.578 3.920 0 1 JHAF COC(=O)c1ccnc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)c1 963795411 FECFMNSJZILDLW-RUZDIDTESA-N 499.523 3.724 0 1 JHAF CCCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)[C@H](CC)C(=O)N3C)c1 1857749308 PRJVGJUTDILMSU-LJQANCHMSA-N 486.580 3.577 0 1 JHAF COc1cc(CCC(=O)C[C@H](O)[C@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O 2356506478 KZIQOKZPJNCBFV-RDPSFJRHSA-N 453.535 3.797 0 1 JHAF C[C@@H]1C[C@H](O)[C@H]([C@H](C)[C@@H]2[C@H]3C[C@@H]4[C@@H]5CC(=O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@H]5C[C@@]4(O3)C2(C)C)N(C)C1 2356782627 JZFRPEJMJHPTGA-UKAHGLJWSA-N 473.698 3.900 0 1 JHAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4038810 NLJJTJVHTBEVOZ-XDCJIHQESA-N 491.405 3.812 0 1 JHAF Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1Cl 8599569 XTAZOIHSUHAENJ-UHFFFAOYSA-N 477.970 3.616 0 1 JHAF aggregator O=C(Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)NCCc1ccncc1 13526914 YIZGNJAYWSDNGF-UHFFFAOYSA-N 487.991 3.972 0 1 JHAF O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCn2ccnc2)ccc2c1CCCC2 14964544 UAAWCSSPBBXMKT-UHFFFAOYSA-N 454.552 3.763 0 1 JHAF Cc1nc2ccccc2n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)c1=O 45357578 NPEMIVWBFYPYFR-QFIPXVFZSA-N 474.948 3.725 0 1 JHAF 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475.561 3.552 0 1 JHAF CCOC(=O)/C=C1\[C@@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1C=C[C@H]2C1 100892374 MUUOZDFLPXAXOT-CEGQJVNJSA-N 467.529 3.761 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C 104561178 WPPZDSLQRQYILT-ONTIZHBOSA-N 477.671 3.507 0 1 JHAF CCOc1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccn1 114348970 OZKLXNJWZUXQAC-OAHLLOKOSA-N 456.506 3.948 0 1 JHAF COCCS(=O)(=O)N[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 117395632 CCEAKDWEXPIAPE-OAQYLSRUSA-N 482.562 3.616 0 1 JHAF Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1cncnc1 137422204 OFWZQRCONYLMBB-INIZCTEOSA-N 494.625 3.523 0 1 JHAF CCOCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1 139429551 DJOGTGJATDNVHT-OALUTQOASA-N 463.582 3.679 0 1 JHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(CC2CCOCC2)C1=O 141273946 HGMNCWJXBRUKEQ-ZSLIBPKHSA-N 465.638 3.940 0 1 JHAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C[C@@H](N)[C@@H]1O 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1 JHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2coc3cc(Br)ccc3c2=O)N1 963233564 OXXIYFVEAPRPCK-QUCCMNQESA-N 451.276 3.792 0 1 JHAF COc1cc(C(=O)N[C@H](c2nc(C(=O)NC3CCC(=O)CC3)cs2)C(C)C)cc(OC)c1OC 1772582116 OYQJCZYHNVSYKQ-FQEVSTJZSA-N 489.594 3.538 0 1 JHAF COc1cc(/C=C/C(=O)N[C@@H](NC(=S)Nc2cccnc2)C(C)(C)C)cc(OC)c1OC 1772622005 HGCOCJAYQZLBIT-GLCJEOIMSA-N 458.584 3.596 0 1 JHAF O=C(NN1C(=O)CCS[C@@H]1c1ccc(O)cc1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 1772655113 GZCVINPFDKFINE-HXUWFJFHSA-N 463.437 3.562 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(F)(F)C(=O)NC[C@@H](C)O)cc21 1857593790 QYERLNZKIFHIFR-GOSISDBHSA-N 479.527 3.929 0 1 JHAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN(C)C)CC2)c1ccccc1 1857631908 OSHAGQCZZMYWEP-RQZHXJHFSA-N 496.567 3.856 0 1 JHAF CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356430151 HRUJIYHHMYANHN-MXJLIMSASA-N 450.660 3.704 0 1 JHAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCC(Cc3ccccc3)CC2)cc1 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COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C[C@@H](O)c3ccccc3)CC(=O)N21 16032723 UQOQJTHQERXYQB-PRVBGKCFSA-N 481.552 3.595 0 1 JHAF biogenic Cc1cnc(CNC(=O)Nc2ccc(Br)cc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cn1 29043931 DSOQEBCPROIJEO-OKILXGFUSA-N 460.376 3.987 0 1 JHAF COc1ccc([C@@H](c2ccc(OC[C@H](O)CNCCCN3CCOCC3)cc2)c2cccs2)cc1 29130393 BFPQFNGSWKFGBF-YWEHKCAJSA-N 496.673 3.989 0 1 JHAF NC(=O)[C@@H](CO)N(Cc1ccc(Br)cc1)Cc1cc(-c2ccccc2Cl)on1 29558503 MWQFHFBOBQUEIL-GOSISDBHSA-N 464.747 3.606 0 1 JHAF CN[C@H](C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 45352214 VKEZOKHYPKKLIV-SZNDQCEHSA-N 475.973 3.997 0 1 JHAF CCN(CC)CCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)c3ccccc23)c2ccccc21 49089727 SQLZIZOHTHEXMU-QFIPXVFZSA-N 481.618 3.599 0 1 JHAF COc1ccc(CCN(C)c2nc(NC[C@H]3CCCO3)c3cc(OC)c(OC)cc3n2)cc1OC 82125076 NLQAUVSJVOJVPO-GOSISDBHSA-N 482.581 3.934 0 1 JHAF O=C1CCCN1CCCn1c(-c2cccnc2)nc2c(NCCCc3ccccc3)ncnc21 82179885 HKTONURJMYEUSV-UHFFFAOYSA-N 455.566 3.946 0 1 JHAF O=C(NCCNC[C@@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(Cl)cc1 95601472 UQJXFTXDRSXSDJ-OAQYLSRUSA-N 492.016 3.829 0 1 JHAF COC(=O)[C@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O 96937321 XOGCDZNQHQHLMG-DCINASHKSA-N 481.545 3.549 0 1 JHAF COc1ccc(OC)c([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1 103167045 ITWHSQNNNOTYKC-JOCHJYFZSA-N 455.511 3.846 0 1 JHAF N#Cc1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c2c1 113510874 XSFKXNZFVQQLSS-UHFFFAOYSA-N 456.405 3.884 0 1 JHAF CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)CN2CCC(=O)CC2)[C@@H]1c1ccccc1 169331712 QNPFQXQDWGDBEX-LLZJGCNPSA-N 464.562 3.533 0 1 JHAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C 169368851 CXWYFIYZAZBQGQ-QSWSUKJLSA-N 479.617 3.733 0 1 JHAF CCC[C@@H]1[C@H]2[C@@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)N(C)C2(C)C 169687036 LWZWZSKETYIDTI-JFTIXFDTSA-N 462.594 3.908 0 1 JHAF CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCNCC3)nc3ccccc23)CC1 261152128 PCWOOMUPJGWCSA-MXVIHJGJSA-N 481.641 3.705 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5cc(O)ccc5O4)ccc3O[C@H]2CO)ccc1O 299814008 DYIHXTNZKXTOCN-ZODMCCGTSA-N 450.443 3.686 0 1 JHAF CCN(CC)CCn1c(=O)n(C[C@@H](O)COc2ccc(Cl)cc2Cl)c2ccccc21 299820733 IIQNUKDJWPGVOD-QGZVFWFLSA-N 452.382 3.892 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)c2cccnc2Oc2ccccc2)C1 299878845 JVGAZISYPNOVLD-WDWDUUAGSA-N 483.609 3.797 0 1 JHAF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299879077 KFCIIUOLWUZZLT-SEFBGJTPSA-N 463.531 3.861 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C 299886111 WPPZDSLQRQYILT-KCZVDYSFSA-N 477.671 3.507 0 1 JHAF CC(C)(C)c1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586937614 SATIFXSKNCQTPE-GOSISDBHSA-N 484.043 3.968 0 1 JHAF COc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1OCCN1CCN(C)CC1 587512398 CZFFDKREFPZOOO-VWLOTQADSA-N 450.579 3.907 0 1 JHAF CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587591179 BKOQRGLPZAEEMT-IBGZPJMESA-N 454.475 3.776 0 1 JHAF COC(=O)C(=O)C[C@]1(c2c(F)cccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587723629 YDENSAHPQSZSRJ-FVINQWEUSA-N 456.258 3.776 0 1 JHAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCCN1CCOCC1 587774464 OACLSGSJRJIEDF-CMJOXMDJSA-N 479.390 3.931 0 1 JHAF Cn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1-c1cncnc1 653740415 APXWTOJVYSVWJO-UZLBHIALSA-N 489.571 3.984 0 1 JHAF COc1ccc([C@H]2C[C@]3(N[C@H](C(=O)O)Cc4cccc(F)c43)c3cc4c(cc3N2)OCO4)cc1 962901527 QRGMMGZGQODNPN-UZINWLIJSA-N 462.477 3.962 0 1 JHAF CSc1ccc([C@]2(c3ccccc3Cl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963226788 XVBQMEJBADFBLN-WATLYSKOSA-N 479.005 3.835 0 1 JHAF COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3n2)c1 1857539161 CGYUQNOPKJQHHX-UHFFFAOYSA-N 472.549 3.646 0 1 JHAF CCOC(=O)[C@@H](C(=O)c1ccc(OC)cc1)[C@@H](NC(C)=O)c1cc(OC)ccc1Br 1857579217 MWAVKGBDYLXJRB-UXHICEINSA-N 478.339 3.706 0 1 JHAF CC(C)c1nc(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)no1 1857610319 PHONXKUIYCQWBT-UHFFFAOYSA-N 483.623 3.690 0 1 JHAF CC=C(C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@H]2[C@@H]1O 2356588737 FERNIOXSYRMAEL-GYYHQTRASA-N 458.687 3.908 0 1 JHAF COCCCN1C(=O)[C@@H](CC(=O)NCC2CCCCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C 72139323 WNMFLYRYGFQESZ-JOCHJYFZSA-N 463.663 3.877 0 3 JHAF Cc1ccc(NC(=O)N2CCC(c3nc4n(Cc5cccc(Cl)c5)[nH]nc-4c(=O)n3)CC2)cc1 103942801 PWVJXTLOXHBCSF-UHFFFAOYSA-N 477.956 3.888 0 3 JHAF CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccccc1 1660579 FKCLBTSAUSGPMX-BJKOFHAPSA-N 459.502 3.720 0 1 JHAF CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(NS(C)(=O)=O)c1 6718448 RAWMDYPMBWXMLV-OAQYLSRUSA-N 483.556 3.915 0 1 JHAF CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3cccc(F)c3)C2)cc(-c2nnnn2C)c1 28332793 PTGXYVLEQVKKRQ-FQEVSTJZSA-N 465.577 3.655 0 1 JHAF Cc1cccc(CNc2nccc(-c3c(-c4ccc(F)cc4)c(=O)n4n3CC3(C4)OCCO3)n2)c1 28360074 SIFIKQYHRGRZHW-UHFFFAOYSA-N 473.508 3.590 0 1 JHAF O=C(Cc1cccnc1)N1CCN(c2nccc(OCc3ccc(Cl)cc3Cl)n2)CC1 28565915 QFJSBOREIXMHNN-UHFFFAOYSA-N 458.349 3.649 0 1 JHAF C[C@H](Cc1cccc(CC(=O)NC2CCCCCCC2)c1)NC[C@H](O)c1ccc(O)c(CO)c1 29131110 JNIZPGPDAMGVQP-HRFSGMKKSA-N 468.638 3.910 0 1 JHAF CC(=O)OC[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1 33833611 AZLMMOOHDUSWNU-RSXGOPAZSA-N 458.558 3.566 0 1 JHAF biogenic,in-vitro Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(OC3CCOCC3)c2)n1 34999723 SIMBWAZUNKXRKB-UHFFFAOYSA-N 476.533 3.868 0 1 JHAF COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5)CC4)c3C2=O)cc1OC 45253979 FARHQDUFBHCIDC-UHFFFAOYSA-N 471.557 3.822 0 1 JHAF CC(C)NC(=O)Cn1c(-c2cccc(F)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O 58584018 VCVMGJBANYHHBK-UHFFFAOYSA-N 468.573 3.687 0 1 JHAF CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O 64436888 XDDLRMCIDZLHNL-LGMDPLHJSA-N 471.399 3.918 0 1 JHAF COc1ccc(CNC(=O)c2sc3nc(OC[C@H]4CCCN(C)C4)cc(C)c3c2N)cc1 70454770 CIBXLIIYKIADDU-KRWDZBQOSA-N 454.596 3.846 0 1 JHAF O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNCC12CC2 72123197 FVHDMSVWNIOSFF-UHFFFAOYSA-N 488.983 3.972 0 1 JHAF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCCCN2CCOCC2)cc1 95592472 OGXCWQYJRFVEAM-CQYWEGEGSA-N 466.578 3.735 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CCN(C(=O)C2CCCC2)CC1 95666190 TYXWHXSBRMWNNP-DEOSSOPVSA-N 493.648 3.913 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCC5)CCCCN4[C@H]3CO)cc2)c1 95873164 XMLJQETZAVMGAZ-PKTNWEFCSA-N 489.660 3.997 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccc(Cl)cc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 96932839 NPGTVLMLLXCWIF-FIHBIKDHSA-N 462.977 3.992 0 1 JHAF Cc1cc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1 96934845 RZXMTJUOQSEIAT-UHFFFAOYSA-N 458.971 3.501 0 1 JHAF CCCN(CCC)CCCCNC(=O)c1cc([123I])c(NC(C)=O)cc1OC 101438362 NHGWNVNCACEHQR-PIRNEEEYSA-N 485.400 3.890 0 1 JHAF O=C(c1ccccc1)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 147446465 DJEXFPCGOQCTTB-UHFFFAOYSA-N 474.536 3.593 0 1 JHAF CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@](C)(O)[C@](C)(/C=C/C2=CC(=O)OC2)[C@H]2CCC=C(C)[C@@]21C 238785096 FSXJYOHRZPZKFQ-GKHVAPFLSA-N 460.567 3.659 0 1 JHAF 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@]14C 255237886 MUYUFHKTKLPWIW-NEIGVJDDSA-N 458.639 3.544 0 1 JHAF CC(C)(C)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586937616 SATIFXSKNCQTPE-SFHVURJKSA-N 484.043 3.968 0 1 JHAF COc1cc2c3c(c1)O[C@]1(C4=C(Oc5cc(O)c(C)c(O)c51)[C@@H](O)Oc1ccccc14)[C@@H](C2)C3=O 587455693 PKYLBUOYNQNYMU-WZSAMGOESA-N 472.449 3.572 0 1 JHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 587530717 DMOBLMDNAWHVNH-VWLOTQADSA-N 466.559 3.553 0 1 JHAF O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587613319 YKHWRUHIYHQJQP-FIPFOOKPSA-N 496.427 3.951 0 1 JHAF CCOc1ccc(-c2nn(C(=O)[C@@H]3CCc4nnc(CC)n4C3)c(=O)c3ccccc23)cc1OCC 587669647 LNAQAJOFSRUHIH-GOSISDBHSA-N 487.560 3.918 0 1 JHAF COC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccc(F)cc1 587737331 ZIWCIOHQHJSEGQ-WIUDPPPLSA-N 478.293 3.905 0 1 JHAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587764723 AXKDGIHHMIHTRD-KVYZTJHFSA-N 469.395 3.918 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c[nH]c(C(=O)N3CCC[C@@H](CO)C3)c2)N1 587788854 ALXUQGYKZFZOCX-XDEPDNQISA-N 464.379 3.559 0 1 JHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 587872471 NOANMFHKOYAKJG-QFIPXVFZSA-N 477.496 3.989 0 1 JHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)c1nn(C)cc1O 962996667 QDTXOVNFHSDUPE-RUZDIDTESA-N 483.952 3.718 0 1 JHAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CC(=O)N4CCCC[C@@H]4C3)cc2)[C@@H](N(C)C)C1 1772578181 DTTUOFDETVFGDY-HYZYYIOASA-N 464.629 3.865 0 1 JHAF CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)OCCC4=O)c2)cc1 1857602970 JCXZYXAZMIAZKV-UHFFFAOYSA-N 459.502 3.988 0 1 JHAF CC(=O)O[C@H]1CC=C(C)[C@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C 2356451166 UVULRSYDTPPXKK-RGQLOILYSA-N 474.550 3.736 0 1 JHAF C[C@H](C=C1C(=O)N(C)[C@@](O)(C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356627454 JWHSXBUUGFTVRQ-DNSOKLHBSA-N 475.027 3.892 0 1 JHAF CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 2356683920 HEAQAKCUWTVONM-PPNCUWOSSA-N 486.616 3.914 0 1 JHAF C[C@@H]1CN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4C 2356717512 UCHMXMCBFDOYNC-XIIZJEFRSA-N 477.605 3.681 0 1 JHAF COC(=O)C1=C[C@@H]2[C@H](C[C@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@@H]2C(C)C 2356735955 VHZOZCRALQEBDG-HOTKKSEISA-N 496.604 3.737 0 1 JHAF CNCOc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@@H](O)[C@@H](c1cc(OC)c(O)c(OC)c1)CO3 2356760964 VRRCMSFFKZUYDL-ZBLYBZFDSA-N 493.556 3.949 0 1 JHAF COc1cc(CNC(=O)c2cc(-c3cc(F)ccc3OC[C@@H]3CCCO3)[nH]n2)cc(OC)c1 61903340 WVXZBNNGVYZTDZ-KRWDZBQOSA-N 455.486 3.721 0 3 JHAF Cc1ccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)Nc5ccc(F)cc5F)C4)nc2-3)cc1 104179522 CBTRTQWOMAIABJ-INIZCTEOSA-N 479.491 3.513 0 3 JHAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccc2ccccc12 198622594 BXBQHEOHZKJIHR-JWQCQUIFSA-N 455.558 3.752 0 3 JHAF CN(Cc1ccccc1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 602342 GFDGYIWBCUJICP-UHFFFAOYSA-N 458.610 3.640 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2=O)c1 4207763 DWSZNUZOLLBDIG-VWNXMTODSA-N 469.969 3.959 0 1 JHAF Cn1ncc(C(=O)N2CCN(C3CCCCC3)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1 9227874 MPXIMOGIWULHCA-UHFFFAOYSA-N 459.635 3.625 0 1 JHAF COc1ccc([C@@H]2SCC(=O)N2CCN2C(=O)CS[C@H]2c2ccc(OC)c(F)c2)cc1F 26668619 ZUFKAFRLEOWDEW-VXKWHMMOSA-N 480.558 3.830 0 1 JHAF O=C(O)CCC/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)COc2cccc(C(F)(F)F)c2)[C@@H](O)C[C@H]1O 27641554 WWSWYXNVCBLWNZ-JHBVTDDSSA-N 458.473 3.560 0 1 JHAF C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1 28825105 PYMQCNWYAVFMDP-CLYVBNDRSA-N 473.573 3.550 0 1 JHAF CC1(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2cccs2)CC1 29125371 UWJUTWPLYJXYLV-UHFFFAOYSA-N 455.045 3.928 0 1 JHAF CCN(CC)CCOC(=O)C(C)(c1ccc(OC(=O)N(C)C)cc1)c1ccc(OC(=O)N(C)C)cc1 29326193 RLHGSWGTSDGUJR-UHFFFAOYSA-N 499.608 3.998 0 1 JHAF CN(c1ccc([N+]#N)cc1)[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 36215829 YWQHZAFCJGFSEL-VPXPBUPBSA-O 459.570 3.946 0 1 JHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(C(F)(F)F)ccc2o1 36351855 OPJQKBJOLFLINS-UHFFFAOYSA-N 474.435 3.935 0 1 JHAF CCCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCC 40565000 PJKULIBXFMKGDI-SFHVURJKSA-N 466.575 3.921 0 1 JHAF COc1cccc(OC)c1-c1cc(C(=O)NCC(=O)O)nn1-c1ccnc2cc(Cl)ccc12 40866894 WWZUSEFLMBTSDZ-UHFFFAOYSA-N 466.881 3.573 0 1 JHAF O=C(Nc1n[nH]c2c1CN(C(=O)c1ccccn1)C2)c1cc2c(c(OCc3ccccc3)c1)OCO2 53298551 YMNBVRYTSVKPGM-UHFFFAOYSA-N 483.484 3.521 0 1 JHAF Cc1nccn1-c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 58583417 JJFDWPWNEGCWAO-HHHXNRCGSA-N 482.636 3.865 0 1 JHAF O=C(NC1CC1)c1ccc(N2CCN(C(=O)N3CC[C@H](c4cn[nH]c4)C3)c3ccccc32)cc1 71315986 OSDMMAOYAANGHP-IBGZPJMESA-N 456.550 3.870 0 1 JHAF CC1(C)C[C@]2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C(=O)O1 73140761 SJPYDPLSWLTOHX-VWLOTQADSA-N 484.622 3.804 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82199243 DFBDICMKENXODG-WDJPJFJCSA-N 483.584 3.561 0 1 JHAF COc1ccc(-c2csc(NC(=O)[C@@H]3CSCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 84707254 LCDJDIULAZKOHC-FQEVSTJZSA-N 489.644 3.872 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc2ccccc2-c2ccccc2C1=O 95678852 VHVNEVJWYRMESY-PBDKAQRYSA-N 487.600 3.879 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C 95690446 OQUNXXZCDPSMLO-RRQZXNHTSA-N 493.604 3.682 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 95702025 BCTCWMBRIVBIGV-OSWQYVSFSA-N 491.563 3.880 0 1 JHAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5ccccc5)cc4)[C@H]3C2)c1 95874052 FVKYALVSVINUSV-FCEKVYKBSA-N 492.641 3.976 0 1 JHAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCOCC1 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CC/C(C)=C/C(=O)O[C@H](C(=O)[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/[C@@H](C)C(=O)O)O1)[C@@H](C)CC(=O)O 473169842 OGFVGXHKWVSOCS-UOCUACFISA-N 496.597 3.536 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2c1 587042854 NNGVCPVAQPGGDY-SFHVURJKSA-N 465.000 3.902 0 1 JHAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(N3CCN(C)CC3)ccc2[nH]1 587180585 HGHVRVUWYXWVLI-ZDUSSCGKSA-N 464.355 3.754 0 1 JHAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCN1CCOCC1 587774079 MFCQWMLHSNLJFO-WNSKOXEYSA-N 479.390 3.931 0 1 JHAF Cc1cc(C)nc(-n2cc([C@]3(c4ccccn4)c4ccsc4CCN3Cc3cccn3C)nn2)n1 962394348 ABWAOIZDXGWXCK-AREMUKBSSA-N 482.617 3.819 0 1 JHAF COc1cc2c(cc1OC)[C@]1(C(=O)Nc3c(C)cc(F)cc31)N(C(=O)c1ccccc1N)CC2 963146484 XWLWWJHXNLBXAO-SANMLTNESA-N 461.493 3.628 0 1 JHAF CCOC(=O)c1c(N)oc(C)c1[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189519 WYDYRRLUSFZPHS-YJYMSZOUSA-N 460.836 3.882 0 1 JHAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cc3c(cn2)COC3)n1 1772571325 BCJTWVDDSDMSCM-MRXNPFEDSA-N 482.544 3.829 0 1 JHAF CC(C)CN1CC[C@@]23c4cc(O)ccc4C[C@H]1[C@]21CC[C@H]2[C@H]3[C@@H](CN2C(=O)c2ccccc2)O1 1772572281 TWGYRBSROHRNIC-NEORWOPRSA-N 458.602 3.989 0 1 JHAF CC(C)[C@@H]1c2nn(-c3cccc(S(C)(=O)=O)c3)cc2CN1c1ccnc(C(F)(F)F)n1 1772580782 DYLLPHYLYLHOKV-GOSISDBHSA-N 451.474 3.802 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCOCC2)c(-c2cncnc2)c1 1772649277 IZOQYTBURMSLFU-UHFFFAOYSA-N 459.428 3.916 0 1 JHAF O=C1c2cc(-c3ccnc(N[C@@H]4CCOC4)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1 1857549990 KZAQNEBPJPEBHM-DENIHFKCSA-N 450.926 3.687 0 1 JHAF CCO[C@H]1Cc2c(cnn2CC)C[C@H]1N=c1nc2c(-c3cc(F)c(F)c(F)c3C)cccn2[nH]1 1857633791 AYNXXZFORSDCMJ-QUCCMNQESA-N 470.499 3.745 0 1 JHAF CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NC=Cc1c[nH]c2ccccc12 2356380181 UTJKZLHQWWNPPP-IZZNHLLZSA-N 474.605 3.875 0 1 JHAF CC=C(C)C(=O)O[C@@H]1c2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)OC[C@H]12)OCO3 2356516734 HNLUKMPUUDEEQB-UYGLSEIWSA-N 496.512 3.926 0 1 JHAF 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LEBINTGGTPGGEO-OHSXHVKISA-N 457.574 3.822 0 1 JHAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(OC)c2)[C@@H](CO)N3)c1 95878012 PXVMOEJOTZHGPM-DFCKQENNSA-N 480.586 3.909 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21 95888614 VMEULXLMLPJYSN-BGWNEDDSSA-N 492.576 3.770 0 1 JHAF C[C@]1(CO)CC[C@@]2(CO)C(=C3C=C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H]2O)C1 95914980 ZZYCQCLGUXLZQI-BHSZQCKKSA-N 488.709 3.977 0 1 JHAF biogenic,in-vitro Cc1ncnc(NC2=NCC3=C2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F 96172505 XQHUGMYNLISBTL-LJQANCHMSA-N 452.534 3.578 0 1 JHAF COc1cc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc(OC)c1 96271792 DHRIGMYFOGALHW-UHFFFAOYSA-N 472.339 3.561 0 1 JHAF CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2 114237106 SSUDAZLJAUAOMT-UHFFFAOYSA-N 459.554 3.704 0 1 JHAF COc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)ccc1[S@@](C)(=N)=O 139826431 VEMUNZLIOXAWMA-BLBHWQHRSA-N 458.382 3.598 0 1 JHAF 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BACNANPWQSGDKW-GGLGRRDASA-N 499.579 3.682 0 1 JHAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@H]2CO)cc1 95675385 YKQIDJUJSSSEIT-NJYVYQBISA-N 496.391 3.852 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C 95680571 AGMTUZSCPAVOMB-KYTVRQNUSA-N 494.636 3.826 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCOCC1)O2 95703097 FYFMBGLCGCZKSP-ISJBWFOZSA-N 481.637 3.636 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95797608 KBLJEXCMUHWHIQ-GIFXNVAJSA-N 463.484 3.835 0 1 JHAF O=C(Nc1ccccc1OC(F)(F)F)Nc1ccc(Cl)c(S(=O)(=O)C[C@@H]2CCNC2)c1O 115477493 UCTMKTXPZVSONA-LLVKDONJSA-N 493.891 3.971 0 1 JHAF CN1CC(=O)N(CC(=O)NCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C1=O 145648896 UAIVNTVBSYSWAN-FQEVSTJZSA-N 492.557 3.512 0 1 JHAF C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3oc(=O)[nH]c3c2)CCN1c1ccc(C(F)(F)F)cn1 148793205 BJYFBCDGWVATFV-CYBMUJFWSA-N 458.444 3.636 0 1 JHAF CCC/C=C/C=C\C[C@@H]1C[C@H](O)[C@H]2[C@@H]3C(C)=C[C@@H]4C=C[C@H](O)[C@H](O)[C@H]4C(C)=CC=C[C@H]3C(=O)N12 255196313 APYNVIXJDXCVNV-UXGVMFSQSA-N 465.634 3.852 0 1 JHAF COCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCC4)c23)C[C@@H]1C 261177988 VISJRIAOCXZYMQ-KRWDZBQOSA-N 451.571 3.506 0 1 JHAF COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587590062 XAMAKLNCPDLSEX-GIIVHJRKSA-N 469.490 3.665 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(O)nc(=O)n(-c3ccc(Cl)cc3)c2N)N1 587692153 ABANIIFYZWERJK-HUTHGQBESA-N 479.737 3.699 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCc3nnnn3C)c(Cl)c2)N1 587699896 YPWGKGFIDGEKFB-OVWNDWIMSA-N 466.742 3.968 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587806619 KISJBKNHAQVWPW-VERVWZFWSA-N 482.346 3.955 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](c2nc3ccccc3[nH]2)S(C)(=O)=O)N1 587850887 TYSXXHMAGGZLBC-AQQIJUCISA-N 452.349 3.826 0 1 JHAF Cc1ccccc1OCc1nnc(SCC(=O)NC[C@@H]2C(=O)N[C@H](C)C[C@@H]2C)n1-c1ccccc1 618013549 WWOBOYRXVGMLCP-ZVDOUQERSA-N 493.633 3.524 0 1 JHAF CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)c(=O)c3c2)CC1 621433004 FGWYGIUMJIIPKC-CSODHUTKSA-N 459.612 3.503 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1cncc(Cl)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963774119 FKFMXOIWZNMYLY-QFIPXVFZSA-N 476.920 3.986 0 1 JHAF COc1cc(OC)nc(OCCn2nc(C)c(NC(=O)c3ncoc3-c3cccc(C)c3)c2C)n1 1772609903 PJQLSBNVPUYBKG-UHFFFAOYSA-N 478.509 3.602 0 1 JHAF CC(C)C[C@@H](O)c1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C 1772615091 WRFTWLQYABWWDP-OAHLLOKOSA-N 486.512 3.789 0 1 JHAF O=C(Nc1ccc(C(=O)O)cc1)Nc1nc2c(s1)C[C@H](NC(=O)Nc1ccc(C(=O)O)cc1)CC2 1857656828 GFFNLJNUAGIAQG-MRXNPFEDSA-N 495.517 3.863 0 1 JHAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccccc2F)cc(OC)c1OC 1911581701 WNVRTMGRXBPZGW-LDLYASANSA-N 485.556 3.606 0 1 JHAF CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=C[C@@H]3OC(C)(C)O[C@@H]3CC1)O[C@](O)([C@H]1CSC(=O)N1)C2 2356695758 VMHRANMFBZFIPY-VRUXSIHJSA-N 495.638 3.824 0 1 JHAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]3C[C@H](O)[C@@]45CC(=O)O[C@@H]4O[C@@H](O5)[C@@H]3CC[C@@H]21 2356784573 PEAYFPDEBGBHOZ-KRDBXFHOSA-N 476.610 3.954 0 1 JHAF Cc1c(C(=O)NCc2ccc(C(C)C)cc2)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1 61926588 LEAVIELMFPNADS-UHFFFAOYSA-N 487.647 3.570 0 3 JHAF COc1cc(NCCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc(OC)c1OC 61936093 MBDOFGFXXCRWDQ-UHFFFAOYSA-N 468.510 3.520 0 3 JHAF C[C@@]12C(=O)N(c3ccc(C(=O)NCc4ccco4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2111989 KPVJCTHOVGXHQD-AREMUKBSSA-N 454.486 3.931 0 1 JHAF biogenic CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 2487513 HKEAWOXCWARRHY-OAQYLSRUSA-N 470.639 3.644 0 1 JHAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3ccc(Br)cc3)cc2C[C@@H]1C 9677002 UPPDYMFCYOTOCJ-AWEZNQCLSA-N 479.396 3.939 0 1 JHAF CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O 13604625 MNHSKPTYDJCZFV-FCHUYYIVSA-N 455.507 3.662 0 1 JHAF CCOC(=O)[C@@H](CCCCn1cnc2c1NC=NC[C@H]2O)Cc1cccc(Br)c1 13807285 XIRHWMQXMARTED-FUHWJXTLSA-N 463.376 3.725 0 1 JHAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C 13911478 PJHHGAVXRVNVSH-NMTNEYKDSA-N 491.717 3.684 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@H]4[C@H](C2)N(CC2CC2)CC[C@]341 25999894 RZPNIXIVPLDNKN-BUDNTNNOSA-N 475.629 3.727 0 1 JHAF CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 26509261 VKWFIQOEMOOVBX-VXNXHJTFSA-N 483.653 3.599 0 1 JHAF CC(=O)N1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 28817166 NFDDLNNYPCZJSB-UHFFFAOYSA-N 498.566 3.674 0 1 JHAF CCCCCNC(=O)CC[C@@H](NS(=O)(=O)c1cc(C)ccc1Cl)C(=O)NCCCCC 40899124 HUSWNRXUNLAXMH-LJQANCHMSA-N 474.067 3.688 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2c3nc(C)sc3C[C@H]3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)cc1 43553272 HSNDCJLKBHVHLE-HDKNKBDWSA-N 458.624 3.582 0 1 JHAF biogenic C[C@@H](Oc1cc(-n2cnc3ccc(OC[C@H](O)CO)cc32)sc1C(N)=O)c1ccccc1Cl 72138552 JVAPIYLPNKDKAQ-ZIAGYGMSSA-N 487.965 3.711 0 1 JHAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(O)cc2)CC1 73196047 AMYKARBORUXBCF-RUZDIDTESA-N 460.574 3.770 0 1 JHAF CCNc1nc(N(C)CCN(C)C(=O)CCc2ccc(F)cc2)nc2cc(OC)c(OC)cc12 82118221 KBHCSSGSYAKXME-UHFFFAOYSA-N 469.561 3.745 0 1 JHAF COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)c3cc(Cl)cc(Cl)c3)O[C@@H]2CO)cc1 95675382 YKQIDJUJSSSEIT-PCCBWWKXSA-N 496.391 3.852 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1nccs1)[C@@H](C)CO2 95692860 LLNFNSHBDLACGS-SPEDKVCISA-N 488.654 3.888 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95699471 MEUACUQBRHTNBO-XFAGBWLFSA-N 498.599 3.692 0 1 JHAF O=C(O)COc1ccc(C[C@H](c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1O 96258587 NEMRHFISKBJTDB-OAQYLSRUSA-N 485.493 3.597 0 1 JHAF C[C@]1(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 101543777 VCHACMCOZRCESE-FVKNAARPSA-N 494.657 3.953 0 1 JHAF O=C1O[C@@H]2Cc3ccccc3[C@@H]2N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116186687 HFURPHLJXPRGKZ-CTNGQTDRSA-N 453.437 3.943 0 1 JHAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc2cc(N3CCOCC3)ncc2[nH]1 142402841 JGZAGNUDYHJTLK-UHFFFAOYSA-N 478.556 3.881 0 1 JHAF COc1ccc2onc(CC(=O)N3CCN(c4scnc4-c4nc5ccccc5[nH]4)CC3)c2c1 143668500 ZDUYKHFZQSJNFV-UHFFFAOYSA-N 474.546 3.728 0 1 JHAF COCCN(CCOC)Cc1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1 148953489 PNEJDIFQKCQXPM-UHFFFAOYSA-N 461.360 3.673 0 1 JHAF CC1(C)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(Cl)cc2O1 169704440 YSYJMASZTZLGMK-QGZVFWFLSA-N 455.939 3.952 0 1 JHAF CC(=O)O[C@H]1/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CC/C=C(\C)CC[C@@H]2[C@@H]1CC[C@H]2C(C)(C)O 238777661 PQMCTZNOWSKAGI-PLHSBQBVSA-N 494.625 3.937 0 1 JHAF CN(C)S(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccc(F)cc2-3)CC1 253636198 VWDHLMLSGMPARG-CTYIDZIISA-N 470.661 3.964 0 1 JHAF O=c1sc2ccccc2n1CCCN1CCN(CCCn2c(=O)sc3ccccc32)CC1 473081797 DSGSLLLAYFZADC-UHFFFAOYSA-N 468.648 3.537 0 1 JHAF O=C(O)c1cc(Br)cc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 586999465 BJPGBKAMYASJGC-UHFFFAOYSA-N 495.127 3.754 0 1 JHAF O=C1COc2cc(Br)ccc2N1CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586999491 CONSXNRZXPBRRR-UHFFFAOYSA-N 476.640 3.707 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc2c1 587024310 UPPJXRAVQAJITB-UHFFFAOYSA-N 487.339 3.597 0 1 JHAF CN(C)CCOc1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587170074 NTRFBDLXNLYFFW-QHCPKHFHSA-N 468.554 3.710 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557138 LVIWIWFJVKRXQU-GBXCKJPGSA-N 454.381 3.660 0 1 JHAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587768613 LGTHQGXKCSFLBU-UMLSUDCWSA-N 469.395 3.918 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812366 ZRCFVOPUCADSGW-XMHCIUCPSA-N 464.331 3.897 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Cn1cc(Br)cn1 587866399 BTBYFZXHLSIZEO-JTQLQIEISA-N 458.238 3.908 0 1 JHAF N=C(N)c1ccc(OCCCN(CCCOc2ccc(C(=N)N)cc2)Cc2ccccc2)cc1 653806078 RQABZEFOUJNNGS-UHFFFAOYSA-N 459.594 3.995 0 1 JHAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccnc3cc(Cl)ccc23)C1 1772604831 GMKTYHNEGKCKBN-AWEZNQCLSA-N 480.956 3.909 0 1 JHAF COc1cc(N2CCC(C)(O)CC2)ccc1N=c1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2[nH]1 1857556034 KZEQIMZOEXETCI-SFHVURJKSA-N 481.597 3.820 0 1 JHAF Cc1ccc(C)c(N2CCN(C(=O)C(C)(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1 1857610381 XTQZJHDWWNQDHN-UHFFFAOYSA-N 469.529 3.618 0 1 JHAF CC1=C([C@H](C)C(=O)NCCN2CCNCC2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 1857747318 DMYUHKWDIYSNLM-BCUHVMPVSA-N 481.637 3.548 0 1 JHAF CCCCS(=O)(=O)Nc1cc(-c2ccc3nc[nH]c(=NCc4ccncc4)c3c2)cnc1OC 1857756959 VWKWUGLTDSDLPJ-UHFFFAOYSA-N 478.578 3.671 0 1 JHAF CC1=C(C)C(=O)O[C@H]([C@@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](CC=C6C=CCC(=O)[C@@]65C)[C@]3(O)CC[C@@H]24)C1 2356484195 LNINXSFPCHLADE-BCQCDAJVSA-N 466.574 3.973 0 1 JHAF CCO[C@@H]1O[C@H](OC)[C@@]23CCC[C@@]1(C(=O)OC)[C@@H]2CC[C@@H]1[C@H](C)C2=CC(=O)O[C@@]2(OCC)C[C@H]13 2356558436 ADNPFDMFWUWOCF-OKMOBXMLSA-N 478.582 3.580 0 1 JHAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 2356819992 FGZCFBVPAHZFRI-OWYHZJEWSA-N 476.411 3.951 0 1 JHAF COCCCN1C(=O)[C@H](CC(=O)NCC2CCCCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C 72139324 WNMFLYRYGFQESZ-QFIPXVFZSA-N 463.663 3.877 0 3 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C)[C@@H]1c1cccc(Br)c1 72141104 IYLWLZVQZXXJRD-LJQANCHMSA-N 450.354 3.993 0 3 JHAF Cc1ccccc1Cn1nc(C)c(NC(=O)C2=CC3=N[C@H](C(F)F)C[C@@H](C(F)F)N3N2)c1C 104012753 DRRAURPZKYIQIE-RDJZCZTQSA-N 464.467 3.569 0 3 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4044610 HHBPFPILQZRLOI-WSHBGFIESA-N 487.600 3.963 0 1 JHAF NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(F)cc4)cn23)cc1 9406582 QVJUJZYUERITGL-UHFFFAOYSA-N 494.573 3.975 0 1 JHAF CCOc1cc2ncnc(N3CCN(C(=S)NCc4ccccc4)CC3)c2cc1OCC 13528756 IOMFDBIBWAGHBA-UHFFFAOYSA-N 451.596 3.624 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccs4)C[C@@H]2C(=O)N3)c(OC)c1 33638900 XDOXTYJBSHBIQW-HRAATJIYSA-N 491.569 3.788 0 1 JHAF 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MFGGAADVNSTJDM-HHJKRLRDSA-N 499.652 3.948 0 1 JHAF C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95900351 JUGVVXKOEIJUBH-OEWSYVFNSA-N 464.562 3.687 0 1 JHAF CCn1ncc2c(N3C[C@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21 100096531 AUXKCHHCFDLRBV-WOJBJXKFSA-N 470.537 3.920 0 1 JHAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)cc1 103243761 QOGWENXQKQHNGY-UHFFFAOYSA-N 494.592 3.713 0 1 JHAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCNc2ccnc(F)c2)cc1 103271379 QITNSGLALOTVGB-UHFFFAOYSA-N 457.465 3.673 0 1 JHAF COc1cc(-c2cn([C@H]3CCc4ccccc4N(CCF)C3=O)nn2)ccc1-n1cnc(C)c1 147924655 FZHXXZPDCPJXBX-QHCPKHFHSA-N 460.513 3.938 0 1 JHAF CNCCn1cc(-c2ccnc(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Cl)CC1 218702713 UOFRCDSWOWULBQ-UHFFFAOYSA-N 480.926 3.593 0 1 JHAF C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2F)C[C@H]2C[C@H]1C2(C)C 299879568 KWIQDRZIEYTXRE-VFBRAJTBSA-N 479.600 3.785 0 1 JHAF 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JHAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCN1CCOCC1 587774435 NOOJCFOOGMVHJU-WNSKOXEYSA-N 479.390 3.931 0 1 JHAF CCOC(=O)c1nocc1[C@@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587789974 BDCSDIOVHBWYSX-GTJPDFRWSA-N 460.303 3.974 0 1 JHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587858053 OPYWOMJNYUSVPR-XABWTFMKSA-N 481.387 3.972 0 1 JHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C[S@@](=O)Cn1cc(Cl)cn1 587866278 ILDKOQWDWFUHEH-SSEXGKCCSA-N 460.865 3.864 0 1 JHAF COc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCN(Cc2ccccc2)CC3)cc1 653871502 DSMDWLOPPRGRFN-UHFFFAOYSA-N 489.616 3.874 0 1 JHAF CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)n1 962759092 ALXDPJVEOMSFPM-XMSQKQJNSA-N 492.885 3.698 0 1 JHAF COc1cc([C@]2(CC(=O)C(F)(F)F)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc1OC(F)F 963511729 UXLAUMOLEYJAAZ-QKKBWIMNSA-N 489.393 3.675 0 1 JHAF COc1cc2c(cc1OC)[C@@](C)(c1cccnc1C(=O)O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963806341 GRQYEEXHFZYRDA-MUUNZHRXSA-N 499.523 3.809 0 1 JHAF O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=Nc4nnc(C5CC5)s4)c3c2)cc1)N1CCOCC1 1772605909 LSCDSALKAUUFNI-UHFFFAOYSA-N 493.614 3.817 0 1 JHAF CC(C)[C@@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(Cl)cc2)CC1)C(=O)O 1772609282 BMBOCTHETPPESB-VVMUCNELSA-N 455.986 3.771 0 1 JHAF CCOC(=O)c1nc(NC(=O)CCn2cc(C(=O)C(=O)N3CCCCC3)c3ccccc32)sc1C 1857746777 DTWQKTWVMNUIQB-UHFFFAOYSA-N 496.589 3.807 0 1 JHAF C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n([C@@H](C)O)c2)c1)c1ccccc1 1857761726 MSRNIYKKQAFYGG-SRGWNRLKSA-N 496.514 3.978 0 1 JHAF COc1cc(OC)cc([C@H]2[C@H](C(=O)NCCNCc3ccccc3)CCC(=O)N2CC(C)C)c1 1911572047 ONBBZBHVTHJZJD-RSXGOPAZSA-N 467.610 3.546 0 1 JHAF O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1)N1CCCC1 1361966 YOOVQCFTHVAUFZ-UHFFFAOYSA-N 466.600 3.744 0 3 JHAF COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(SC3CCCCC3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61959510 OBSMDXKMOCHWET-QTDDQOEGSA-N 458.624 3.945 0 3 JHAF CCOC(=O)[C@@]12CCC3=C1N(CCC3)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2 203472357 MHRAUKREBUNLLE-UZUQRXQVSA-N 464.484 3.951 0 3 JHAF CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCc2ccc(NC(=O)C(C)C)cc2)c1=O 833566 KBTUYCVPQYWRQO-UHFFFAOYSA-N 451.571 3.791 0 1 JHAF COc1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc(OC)c1 2928092 LVLOMOXHZKXMEJ-UHFFFAOYSA-N 481.368 3.566 0 1 JHAF CC(C)C[C@H](NC(=O)[C@H](CCc1cccc(Cl)c1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1 26493893 IYAKGTQGDHUISZ-WTNAPCKOSA-N 474.001 3.874 0 1 JHAF CC(=O)Oc1cc2c(cc1C)O[C@](C)(COc1ccc(C[C@@H]3SC(N)=NC3=O)cc1)CC2 27427647 KSJXUAQYPZFHNB-URXFXBBRSA-N 454.548 3.582 0 1 JHAF N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2)c1 27851296 UGCXSGLQUWHIBS-XMMPIXPASA-N 486.547 3.702 0 1 JHAF Cc1ccc(CN[C@@H]2C[C@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 40411298 NLONFJGNHQMKBJ-XPWALMASSA-N 490.570 3.501 0 1 JHAF CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccc(Br)cc21 43080106 NYWFJJLPHMRJFV-UHFFFAOYSA-N 492.377 3.730 0 1 JHAF Oc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1 45283842 VCVGIBMHLBEHEP-UHFFFAOYSA-N 470.577 3.873 0 1 JHAF O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1 66120280 NABHHUMHJIHHIX-KRWDZBQOSA-N 461.393 3.778 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OCC(F)(F)F)c3c2)c1F 72180267 XKZQRVCIVFDXON-UHFFFAOYSA-N 493.414 3.581 0 1 JHAF CCOCCN(CCOCC)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1 82133002 URADBCXGBLSDBZ-UHFFFAOYSA-N 492.576 4.000 0 1 JHAF Cc1ccc(-n2c(S)nnc2CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 95598324 NZAGAFZHGAUQHG-UHFFFAOYSA-N 455.543 3.860 0 1 JHAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1 95600543 ANPNCKARMDTJMY-RRPUWOKSSA-N 481.549 3.891 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(Cc2nccs2)CC1 95661739 XNHIKGPNQPUIBY-JOCHJYFZSA-N 466.651 3.936 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@@H](C)NC[C@H]1C 95692440 KJNJKXAQFIYZGQ-HLFMIMNKSA-N 476.524 3.702 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)CC1CCOCC1 95699966 VYBITBKILPHWNK-FHAGJXEFSA-N 471.642 3.618 0 1 JHAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCCC(F)(F)F 101037664 IHCMVZSOULHEQG-UHFFFAOYSA-N 451.426 3.611 0 1 JHAF COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NS(=O)(=O)C(C)C)CC2 103300888 HDGZUGJRUWPPHT-INIZCTEOSA-N 497.997 3.717 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3C[C@@H]4CC[C@H](C3)N4C)cc2)n1 142064232 CLUDGGROYKICRH-XSEFMFLKSA-N 464.614 3.909 0 1 JHAF Cc1nc2cc(-n3ncc(C(=O)c4cc(Br)c(Br)[nH]4)c3N)ccc2[nH]1 146543944 GGOULWQHNSLDAO-UHFFFAOYSA-N 464.121 3.723 0 1 JHAF CCOC(=O)[C@H]1[C@H](c2ccco2)N[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 169304497 AHANKRVWHIRVSX-JYAXBFRTSA-N 477.922 3.510 0 1 JHAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1S(C)(=O)=O 169695058 UDCXPUZLQMFRFI-RTWAWAEBSA-N 480.542 3.634 0 1 JHAF Cc1ccc(-n2nc(-c3ccccc3)cc2Cn2cnc3c(N4CCOCC4)ncnc32)cc1 220919356 HDPJBRLHCSXCRA-UHFFFAOYSA-N 451.534 3.872 0 1 JHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(C(F)(F)F)nc2)s1 221674303 YOXVWMIYZJNANU-DMDPSCGWSA-N 480.472 3.893 0 1 JHAF O[C@@](CSc1nnc(-c2cccc(Br)c2)[nH]1)(Cn1cncn1)c1ccc(F)cc1F 299869513 UVAJIBHFCLGFNM-LJQANCHMSA-N 493.337 3.784 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c([C@H](CCSC)NS(=O)(=O)c3ccccc3)nc2c1 586935562 IVVZELOOFPUCDO-HNNXBMFYSA-N 498.424 3.885 0 1 JHAF O=C(O)[C@@H]1[C@H](c2nc3ncc[nH]c-3n2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012016 WELZIMQNJQIDAC-RKQGAVKDSA-N 462.935 3.934 0 1 JHAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587231752 PSHRJXJMKXRAJU-VHSXEESVSA-N 460.170 3.519 0 1 JHAF C[C@H](N1CCN(CCO)CC1)[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587378643 WBOXHJJLPUXRLX-IPEONRORSA-N 496.604 3.846 0 1 JHAF CC[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611028 ZBGRYIVLZXEXNP-SIKLNZKXSA-N 459.907 3.960 0 1 JHAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587733780 OPVAFNRQPDCJGN-IPQOISQHSA-N 492.320 3.813 0 1 JHAF COc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCCN1CCN(C)CC1 587766464 NICLJAIMUIEISR-HJPURHCSSA-N 492.433 3.847 0 1 JHAF COC(=O)[C@]1(CC(=O)c2cc(OC)ccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804148 BDPSJSLUVVFURT-AMXDTQDGSA-N 480.330 3.781 0 1 JHAF COc1cc2c(cc1OCCCN1CCN(c3ccccc3OC)CC1)[C@H](C)[C@@H](C)C(=O)O2 653714972 LAYQYRVEKQDMGI-RTBURBONSA-N 454.567 3.954 0 1 JHAF O=C(COc1ccc(Br)cc1)N1CCN(Cc2ccc(Br)cc2)CC1 653717041 ICFISMOKWWBPPR-UHFFFAOYSA-N 468.189 3.935 0 1 JHAF CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc3cccnc32)C1 1772640371 SVSFIRWBHLNJEG-UHFFFAOYSA-N 473.360 3.502 0 1 JHAF O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ncnc3cc(N4CCOCC4)cnc23)CC1 1857540075 KDKCALNNEHIURA-UHFFFAOYSA-N 487.482 3.780 0 1 JHAF C[C@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(NC(=O)NCc2cccnc2)cc1 1857640303 AIZJJNIMVQOUIQ-FQEVSTJZSA-N 473.577 3.727 0 1 JHAF COc1ccc(OC)c(COc2cc(NC(=O)c3cccc(Cl)c3)ccc2S(N)(=O)=O)c1 1857647678 VTPPORUAXJTQRU-UHFFFAOYSA-N 476.938 3.836 0 1 JHAF CC1(NC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2-n2ccc(-c3ccccc3)n2)CC1 1857649612 WEHIOJGGJQVIID-DEOSSOPVSA-N 493.567 3.513 0 1 JHAF CC1=CCCC(COC(=O)C[C@](C)(O)CC(=O)O)=C[C@H](O)[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2CC1 2356468894 UQWDHHVADPTEQB-PHJZJKEYSA-N 466.615 3.756 0 1 JHAF CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1 13657462 JRKNUVBODBHDOK-SFHVURJKSA-N 468.941 3.998 0 3 JHAF O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2cccnc2)=NO1 13660458 QRBPRLGDWWFJMG-VWLOTQADSA-N 461.449 3.627 0 3 JHAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 772955 IGNLEZCVMDDGNW-PZJWPPBQSA-N 466.340 3.673 0 1 JHAF CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCCN(CC)CC)cc2c1 6197727 WVELRXMLROWAKT-UHFFFAOYSA-N 473.731 3.841 0 1 JHAF COc1ccc(C[C@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc(OC)c(OC)c2)cc1OC 14437650 NHXZFSUHPPWVEE-SZPZYZBQSA-N 474.550 3.865 0 1 JHAF biogenic Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)C[C@@H]2C)c1 15895081 RBVPZCUMZKCMTB-DBDLYECZSA-N 455.558 3.657 0 1 JHAF 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 17000721 VTHDACIJKLUNPX-BVFSMHGZSA-N 498.620 3.832 0 1 JHAF COc1ccc(CCNC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 18256443 UZPZOHHRVBLMMN-RGMRCXJASA-N 450.373 3.631 0 1 JHAF CC[C@H](C)[C@@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCN)N(Cc2ccccc2)C1=O 26388575 SAVHGCYQWSETAM-ZTCOLXNVSA-N 464.610 3.680 0 1 JHAF N[C@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1F)CO2)c1ccccc1 28128440 SZPPHNMVCBJCRW-FGZHOGPDSA-N 461.468 3.637 0 1 JHAF O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CNCCCn1ccnc1)OCO3 58541765 HFEVGMWSJZFLRW-UHFFFAOYSA-N 465.513 3.684 0 1 JHAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OC[C@H]3CCCN(C)C3)cc2c1=O 58583299 MVFHCGZNTFNKJF-SFHVURJKSA-N 471.001 3.667 0 1 JHAF O=C(Cn1c(=O)ccc2cnc(C(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1 72180156 YSSREBGNECUESU-UHFFFAOYSA-N 499.272 3.663 0 1 JHAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)NCc3cccc(OC(F)(F)F)c3)cs2)c1 82084786 TVNISCYJNCLNDU-UHFFFAOYSA-N 495.479 3.772 0 1 JHAF CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4nccs4)ccc32)CC1 82151733 QSQPBQDPYZUXET-UHFFFAOYSA-N 460.625 3.882 0 1 JHAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCOc1ccccc1 82211289 UBBPYZHSJZERFV-IZZNHLLZSA-N 494.632 3.999 0 1 JHAF Cc1cc(C)cc(Cc2c(I)c(=O)[nH]c(=O)n2COCc2ccccc2)c1 84670110 JHPFXXSFWCODRI-UHFFFAOYSA-N 476.314 3.523 0 1 JHAF O=C1C[C@H]2c3c(cccc3N1)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 95584854 AAUSESQBFIRQBR-QHCPKHFHSA-N 468.488 3.735 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 95699763 SBQZUFPLSSRFQX-QZTZHPFYSA-N 481.568 3.780 0 1 JHAF CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888958 MIAQVFQIHJOEMH-RRPUWOKSSA-N 480.565 3.546 0 1 JHAF CNc1ccc(-c2nc(=O)n(CC[C@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)c(C)n1 103131405 POWYXPOROOZSLV-GOSISDBHSA-N 485.548 3.919 0 1 JHAF C[C@H](C(=O)N[C@@H]1C[C@H]1C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1 221034968 HPFRHOLVXNWLMP-WOUAJJJCSA-N 489.016 3.566 0 1 JHAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cnsc2)CC1 221278059 IBMRUSRNXOXYGX-UHFFFAOYSA-N 494.598 3.616 0 1 JHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnn(-c2ccc(Cl)cc2)c1 221672434 GLNIOVVBUOTMDV-HWWQOWPSSA-N 463.325 3.848 0 1 JHAF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@@H](O)c5cccc(O)c5[C@H]4CC[C@@]32C)C1 238746158 WMHZILJKCNQICC-MCUXQMNZSA-N 456.579 3.731 0 1 JHAF CC(=O)[C@H]1CC[C@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@@H](O)CC3=CC[C@@]12O 255269584 SZUXICHIYZJLOY-PETCUCRASA-N 474.638 3.869 0 1 JHAF COc1c(OCC2CC2)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(=O)C3CC(F)C3)cc2)C1 261134870 LVFVBXMCXYGODN-RGPLYGECSA-N 484.572 3.857 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(O)cc4[nH]3)cccc12 586944436 VLFXGNFWMHDHPC-IBGZPJMESA-N 467.595 3.636 0 1 JHAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c(F)c2)c1 587147499 PFGLMYBHZOMIKB-UHFFFAOYSA-N 469.494 3.993 0 1 JHAF COc1cc(N)c(I)cc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587179688 GVTYYPPEJHGHSA-UHFFFAOYSA-N 497.236 3.719 0 1 JHAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587221972 XFFVXZSIBGBCPE-MRXNPFEDSA-N 480.521 3.983 0 1 JHAF COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587456341 UGYHKLKHKHRRHN-BOVDGQEDSA-N 474.465 3.764 0 1 JHAF CCOC(=O)CCC(=O)NC[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573863 UTGQIDTZHSCRFH-OFVILXPXSA-N 455.507 3.598 0 1 JHAF O=C1c2c(O)cccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(CO)cc(O)c21 587606306 DLVNIFUSRJLLLX-YWEHKCAJSA-N 482.444 3.746 0 1 JHAF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1CCN1CCOCC1 587748634 ATUKBECUGFVCQC-FPTDNZKUSA-N 450.396 3.962 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)N1 587761598 QFNXWDXLGFXKTE-GIQGCJHYSA-N 457.340 3.802 0 1 JHAF CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587793966 FSIZEEYCEFBIBM-GLDFNTMPSA-N 496.373 3.573 0 1 JHAF O=c1c(F)cn(Cc2nc3ccccc3n2Cc2cccc(F)c2)c(=O)n1Cc1cccc(F)c1 653823247 ODWHVJQVHSOKMU-UHFFFAOYSA-N 476.458 3.922 0 1 JHAF CNc1ccc(C(=O)C[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)[C@H](C)/C=C/C=C/C=C/[C@H](O)CC(=O)O)cc1 653854649 WUYVILXSKDFPJZ-VZFGNGLPSA-N 473.610 3.826 0 1 JHAF O=C(O)CCC[C@@]1(c2ccc(I)cc2)NCCc2nc3ccccn3c21 962983607 BULJTZZKZXJORF-FQEVSTJZSA-N 461.303 3.583 0 1 JHAF CN1C(=O)C[C@H]2CN[C@](c3ccccc3)(c3ccc4c5c(cccc35)C(=O)N(N)C4=O)c3cccc1c32 963031464 UOQKGLKAPOBYOH-NOVUIFNWSA-N 488.547 3.655 0 1 JHAF O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2O)[C@]12c1c(F)cccc1C[C@H]1CCCN12 963106051 JKOJNZMRLNBOIM-UJPRLREXSA-N 463.461 3.881 0 1 JHAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3ccc(Br)cc3Oc3ccccc3)N2C(=O)[C@@H]2CCCN12 963220088 LFMPHBUUYFYADB-CNNODRBYSA-N 493.361 3.812 0 1 JHAF COc1ccc([C@@]2(c3oc4ccccc4c3N)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1OC 963493471 WMUUJVPJUYVUQH-UZTOHYMASA-N 474.513 3.937 0 1 JHAF CN1C=CN([C@H]2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1 1772574903 DSGZAUOJOJLXSQ-CQSZACIVSA-N 453.804 3.572 0 1 JHAF CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(Cl)c(C(F)(F)F)c3)nn2)CC1 1857557530 SXRNBXYOEJSOBP-UHFFFAOYSA-N 459.856 3.632 0 1 JHAF O=C(O)C[C@@H](N=c1ccc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1cccc(Cl)c1 1857560904 YSHCUQUSNSOANU-LJQANCHMSA-N 453.930 3.554 0 1 JHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccnn4C)cc3s1)CCNC2 1857620217 IXWCJHZVSSBNEO-UHFFFAOYSA-N 496.662 3.636 0 1 JHAF COc1cc2c(cc1OC)C(=O)N(Cc1cc(-c3ccccc3OC)no1)C(=CN1CCOCC1)N2 1857622318 APTZFKPQHWKMEL-UHFFFAOYSA-N 492.532 3.566 0 1 JHAF COc1ccc2c(=O)c(OCCCN3CCN(C)CC3)c(-c3ccc(OC)c(OC)c3)oc2c1 1857654715 LSLANGRYOQIKBJ-UHFFFAOYSA-N 468.550 3.502 0 1 JHAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356288578 HOJJBFMLFGJECC-CQIJRDABSA-N 475.486 3.992 0 1 JHAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)Nc3cccc(F)c3)C=C2C)CC1 2356336065 IGPVTHYHMKYJIK-AWRGLXIESA-N 472.605 3.883 0 1 JHAF CC=CCC[C@@H]1CC=C[C@H](O)C(C)(C)C(=O)[C@@H](C)C=C(C)[C@@]2(C)C[C@@H](O)C[C@@](O)(CC(=O)O1)O2 2356598648 WHYUYVDOMUBGNK-UNHRXANRSA-N 478.626 3.762 0 1 JHAF CC(=O)O[C@@H]1C(C)=C[C@H](C)[C@H](O)[C@H](C)[C@H](C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)C=C[C@@H]1C 2356822297 FUALMIPJEAZTMJ-XJLCODGDSA-N 485.621 3.705 0 1 JHAF Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCN(c4ccccn4)CC3)c12 10013247 OVIBZLIPIVHWMZ-UHFFFAOYSA-N 499.644 3.684 0 3 JHAF CCN1CCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccc(SC)cc2)CC1 20117347 WTXRINIWIIDTEO-ZEQRLZLVSA-N 483.634 3.500 0 3 JHAF COc1ccc(C(=O)C[C@@H]2O[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1OC 95600877 CLZQYWKSSPVDIX-PTLVVNQVSA-N 459.564 3.943 0 3 JHAF CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3COCCO3)CC2)c(C(C)C)c1 201487674 LZROJIKAHLERFD-JOCHJYFZSA-N 494.698 3.989 0 3 JHAF COC(=O)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCN1C(=O)c1ccc(C(F)(F)F)cc1 3838583 BTRBXFYELVFJDC-KRWDZBQOSA-N 488.384 3.864 0 1 JHAF biogenic COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)nc1 13641673 RNDSKWSXUGROBX-UHFFFAOYSA-N 494.596 3.655 0 1 JHAF CCc1c(C(=O)C(N)=O)c2cc(OCC(=O)O)ccn2c1Cc1ccccc1-c1ccccc1 13758533 JQYRNYCIVCNMAE-UHFFFAOYSA-N 456.498 3.891 0 1 JHAF CCCCCC[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC)C(C)C)C(C)C 13798140 FARRCGIVYFCGFY-SQOUVECCSA-N 455.684 3.540 0 1 JHAF CC[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@H]1N1CCOCC1)OCO3 16958660 HLELSJUVHXKFBA-IUUIHGGBSA-N 457.523 3.650 0 1 JHAF COc1ccc(Cl)cc1N1CCN(CCn2c(C)nc3c([nH]c4ccccc43)c2=O)CC1 28604190 AMDQVJAWEJXJFN-UHFFFAOYSA-N 451.958 3.670 0 1 JHAF COc1ccccc1N1CCN(CC[C@@H](O)CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 28711345 DFRZQKVBIWCZAV-XMMPIXPASA-N 471.601 3.569 0 1 JHAF COc1cc2c(cc1-c1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)C2 29462614 JQQJVDLTTALLLS-RPBOFIJWSA-N 474.557 3.593 0 1 JHAF NCCCN(Cc1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)C(=O)c1ccc(Cl)cc1 40565953 CDBGNKQFHKULQC-UHFFFAOYSA-N 484.387 3.842 0 1 JHAF Cc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1 49032894 QCKKIWHJTVEYAZ-UHFFFAOYSA-N 478.516 3.801 0 1 JHAF O=C(c1cc(Cl)cc(Cl)c1)c1cc(Br)ccc1OCCn1ccc(=O)[nH]c1=O 72127587 MHYSTCUJJJINET-UHFFFAOYSA-N 484.133 3.916 0 1 JHAF O=C(NCCO)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82210055 JYAXOAGUAJFREV-IZZNHLLZSA-N 464.606 3.571 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cccc(OC)c1OC 82214407 ATEGWFYKFGGQCJ-CSKMHUSOSA-N 496.604 3.524 0 1 JHAF O=S(=O)(N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)c1ccc(-c2ccccc2)cc1 95785536 BSCNGIZLNRBBEC-XMMPIXPASA-N 466.603 3.668 0 1 JHAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cc4ccccc4cn3)n[nH]c2C1(C)C 114181517 GILDMSKNUZNYER-LPHOPBHVSA-N 473.581 3.549 0 1 JHAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc2n1C1CCCC1 117719599 UERYQFAYBUYBDW-UHFFFAOYSA-N 462.602 3.575 0 1 JHAF Cc1cc(NC(=O)N2CCN(c3ncc(-c4nc(CO)no4)cc3Cl)CC2)ccc1C(F)(F)F 149598493 UDCUPMRVPHGUGD-UHFFFAOYSA-N 496.877 3.959 0 1 JHAF CCOC(=O)[C@H]1[C@H](c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291589 POWFXANMMZEXFC-QLVMHMETSA-N 452.356 3.887 0 1 JHAF COc1cc(OC)cc(N(CCN2CCC[C@H](N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204158506 WTEYUYQDYILCNS-FQEVSTJZSA-N 487.608 3.609 0 1 JHAF CN1CC[C@@H](n2cnc3ccc(-c4ccnc(NC[C@H](O)CN5CCc6ccccc6C5)c4)cc32)C1 219739233 MDDRTMKQCBUPQO-FTJBHMTQSA-N 482.632 3.806 0 1 JHAF C[C@H](NC(=O)Nc1ccon1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1 261137267 MHPALDAHHHDJQM-HNAYVOBHSA-N 482.516 3.933 0 1 JHAF Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c1 299882024 PBEAMYWMLPJQRX-PNQZADEYSA-N 475.637 3.954 0 1 JHAF O=C1COc2cc3[nH]c([C@@H]4C[C@@H]5CCCC[C@@H]5N4S(=O)(=O)c4ccccc4)nc3cc2N1 586960770 OKKZDPGHQXIGMM-GKCIPKSASA-N 452.536 3.588 0 1 JHAF COc1cc(-c2nc3c(O)ncnc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995683 MUQPZGLTZHJJMQ-UHFFFAOYSA-N 470.283 3.514 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@H]2CO[C@H](C1)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333250 BUHUSXDRNDBYDR-QHOCIWBYSA-N 455.482 3.895 0 1 JHAF COC(=O)C[C@]1(c2cccc(I)c2)CC(=O)c2cc(C)cc(N)c2O1 587386216 IUJAGZXOPDEQIV-IBGZPJMESA-N 451.260 3.606 0 1 JHAF CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c(Br)cccc21 587547310 QHVNCBXQQVCJFD-GCJKJVERSA-N 452.260 3.988 0 1 JHAF COC(=O)[C@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587590061 XAMAKLNCPDLSEX-DNHRDODTSA-N 469.490 3.665 0 1 JHAF COc1cc(CN2CCOCC2)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587598083 WBXDNRIMNILNBU-GJZUVCINSA-N 463.486 3.642 0 1 JHAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)N2CCCCC2)cn1 587657991 HJODNZXVMYQSAT-UHFFFAOYSA-N 482.512 3.901 0 1 JHAF COC(=O)[C@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587769573 OCZLCYCWHCWVMZ-ZXNZOMRRSA-N 471.367 3.890 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587809224 RXOFZCHVJQPUKK-GTJPDFRWSA-N 452.320 3.946 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Br)s2)(C(O)O)N1 587848349 NUJBJZXRPGIMAZ-KWKYVRJSSA-N 451.155 3.501 0 1 JHAF CCOC(=O)C[C@@]1(C(OCC)OCC)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963190964 XDYFDIRDGOXGPD-DNVCBOLYSA-N 467.868 3.505 0 1 JHAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2cccc(-c3ccccn3)c2)N1 963663524 BAKNWKMZRHVZBY-KCHLEUMXSA-N 493.563 3.870 0 1 JHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccn(-c2ccc(Cl)cc2)n1 1772645333 RHVLPDFZYSXTKH-HWWQOWPSSA-N 463.325 3.848 0 1 JHAF COC[C@H]1Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 1857596805 URDRLQJCUDHLDA-PXDATVDWSA-N 494.452 3.819 0 1 JHAF COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1[C@H]1COC(=O)O1 1857598887 BVIQGIFYZNYDMD-XHBNAHBISA-N 491.581 3.875 0 1 JHAF Cc1nc(C(=O)NC[C@H](Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)c(C(F)(F)F)o1 1857761658 UGBYPEHLIGQGQJ-HNNXBMFYSA-N 479.421 3.732 0 1 JHAF COc1cc(N[C@@H](C)CCCNC(=O)c2c(C)n(O)c3ccc(OC)cc3[n+]2=O)c2ncccc2c1 1857774476 UGOUTVDEQYMSJB-INIZCTEOSA-O 492.556 3.678 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C(C)(C)[C@]2(O)CCc3c(cc4occc4c3C)[C@@]2(C)[C@H]1OC(C)=O 2356383057 XOTNHMCJXKGKCN-AOGDTGQESA-N 472.534 3.511 0 1 JHAF COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2NC(=O)c2cccs2)cc1 13687412 NTXUGHUVWHRAIZ-UHFFFAOYSA-N 489.556 3.723 0 3 JHAF COc1cccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)c1 61926223 VCBVTVZSSHJLGS-UHFFFAOYSA-N 457.534 3.537 0 3 JHAF O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3cccs3)C[C@H]12 4235904 HCGZEPGXRZWRGQ-LJQANCHMSA-N 451.935 3.987 0 1 JHAF biogenic CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC(C)(C)C)CC1 13764531 GPLJLDTUCYLAKS-UHFFFAOYSA-N 453.631 3.833 0 1 JHAF CN(C(=O)c1ccc(C(=N)N)cc1)[C@@H](c1ccccc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 13779879 ZXXPILHXEAASMZ-QHCPKHFHSA-N 478.593 3.523 0 1 JHAF O=C(CSc1nc2nccnc2c(=O)n1Cc1ccccc1)Nc1ccccc1C(F)(F)F 20486852 QRRYAJWDOGAWAW-UHFFFAOYSA-N 471.464 3.984 0 1 JHAF CC(=O)N1c2ccc(S(=O)(=O)N3CCC4(CC3)Nc3ccccc3-n3cccc34)cc2C[C@@H]1C 21152548 JJVPQJWWKICEOS-SFHVURJKSA-N 476.602 3.880 0 1 JHAF COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC 40847371 PLZLLRPGNBZDSI-TYBLWADWSA-N 481.545 3.730 0 1 JHAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Cc1ccc(Cl)cc1 58554915 BVPVUSPPHFLKMI-JXALWOEJSA-N 454.954 3.789 0 1 JHAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CC[C@@]4(CCCN4C)C3)cc2c1=O 64361615 HKIIZPBXUBBABL-SANMLTNESA-N 482.028 3.621 0 1 JHAF COc1ccc(CCNc2nc(NCCCCCO)nc3cc(OC)c(OC)cc23)cc1OC 82127905 VRMVWVFCUVRBTK-UHFFFAOYSA-N 470.570 3.893 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3ccccc3F)n2)CC1 82150894 KEJHSCWVKYROOQ-XKAWVMRWSA-N 479.600 3.752 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccc(OC)cc1OC 82197711 LAWXRCURJJQBGO-XOUIQPTFSA-N 480.605 3.905 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CN(Cc2cccc(F)c2)C1 95665916 MWEYVCBGCIXEHQ-DEOSSOPVSA-N 477.580 3.755 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(CC2CC2)CC1 95796692 MGDQFVBQSWCYMZ-DEOSSOPVSA-N 474.605 3.515 0 1 JHAF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(C)cc4)cc3)[C@@H]2C1 95866335 RDHMUURLBJTOQO-CLCZQPDDSA-N 471.557 3.874 0 1 JHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104266412 CTCUFLPRADQCKB-JWQCQUIFSA-N 458.647 3.853 0 1 JHAF COc1cc(NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)ccc1C(=O)NCCO 114710857 HZLZDXOJTCLZKJ-UHFFFAOYSA-N 456.568 3.894 0 1 JHAF C1=N\CCN2CCN(CC/N=C/c3ccc(cc3)OCc3cccc(n3)COc3ccc/1cc3)CC2 139297778 MENAGVQJXHSTPE-IZDIRFCDSA-N 483.616 3.709 0 1 JHAF COC(=O)c1nn(CC2=Cc3cccc(C)c3C(=O)[C@@H]2c2ccccc2C)c2ncnc(N)c12 145977011 IVVBDKYZBYDTQR-FQEVSTJZSA-N 453.502 3.876 0 1 JHAF CCn1nccc1CNC(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(C)c2[nH]1 222325624 QDIMVLCFXXSWJL-UHFFFAOYSA-N 455.526 3.557 0 1 JHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccco3)OC(=O)[C@H]3O[C@]321 238740021 VSLDMVSILHVDSR-OASIGRBWSA-N 454.519 3.925 0 1 JHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Br)cc(C(=O)O)c4[nH]3)c2)o1 586923796 VYYITNXQXWCGLD-UHFFFAOYSA-N 491.323 3.610 0 1 JHAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587217823 DOJADWMORSHDIB-LJQANCHMSA-N 477.525 3.628 0 1 JHAF Cc1cccc(C(=O)[C@]2(c3ccc4ncnn4c3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587799385 YNRONQZSOMYADW-QKFKETGDSA-N 480.341 3.995 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805045 CYPNKNAUKRDLRB-QKVFXAPYSA-N 450.304 3.772 0 1 JHAF C[C@H](CCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)CC(=O)O 587963547 ZGXBHWYUWJSXTJ-CYBMUJFWSA-N 474.500 3.529 0 1 JHAF Cc1ccc(NC(=O)[C@@H]2C[C@@H](C(=O)Nc3ccc(C)cc3C)N2NC(=O)c2ccncc2)c(C)c1 653819628 IOHQCUBPNAJLDH-ZEQRLZLVSA-N 471.561 3.680 0 1 JHAF COc1cccc2cc3c(nc12)[C@](c1ccccc1)(c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)NCC3 963039255 UEYZLNVWMZCNRE-NDEPHWFRSA-N 498.491 3.776 0 1 JHAF Cc1ccc2c(c1)C(=O)[C@H]([C@@H]1N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)O2 963175218 BFGQPNMOUKIZTO-HYVNUMGLSA-N 453.800 3.725 0 1 JHAF COC(=O)c1ccc(CN2CCC(NC(=O)c3cc(Br)c(Br)[nH]3)CC2)cc1 1772628468 AFJPSTRDPMISQS-UHFFFAOYSA-N 499.203 3.721 0 1 JHAF COc1ccccc1NC(=S)N1CCc2c(sc(NC(=O)c3ccccc3OC)c2C(N)=O)C1 1857578552 KQKOLJKRQXFXGV-UHFFFAOYSA-N 496.614 3.872 0 1 JHAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2([C@H](O)CCC(C)C)[C@@H]1C(C)(C)CC[C@H]2O 2356372271 AVTWZMIMQMGJEM-YHQWIJRYSA-N 480.642 3.533 0 1 JHAF CC[C@@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O 36382449 NGVRWDYALDLVEY-IBGZPJMESA-N 463.973 3.589 0 3 JHAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NC[C@H](O)CC 770440 YWZNJDWKOWYDFA-QPJICYPMSA-N 491.382 3.835 0 1 JHAF COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCOC(C)C)CC(=O)N23)c1 26771708 ZGMUCIVJSCWNTL-KCWPFWIISA-N 491.588 3.685 0 1 JHAF biogenic CCOC(=O)CN(C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1)C1CCCC1 27519361 GILKMBLJSJWAKN-FBMGVBCBSA-N 477.561 3.927 0 1 JHAF CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1 28822759 RDBFGHLYQLYGNT-UHFFFAOYSA-N 461.566 3.959 0 1 JHAF C[C@H](CCCn1cnnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28976039 WFWGAWVCMNUSPE-CQSZACIVSA-N 470.382 3.536 0 1 JHAF O=C1Nc2cc(C(F)(F)F)ccc2[C@]1(O)c1cc(Cl)cc(I)c1O 29243855 RRBKEGBAXMLERP-AWEZNQCLSA-N 469.584 3.857 0 1 JHAF NC[C@H](Cc1ccncc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 40974950 CYBHYLPLXYMGPJ-ZDUSSCGKSA-N 456.369 3.749 0 1 JHAF O=C(O)c1cccc(C(=O)N2C[C@@H]3CN(CC[C@H](NC(=O)C4CCCC4)c4ccccc4)C[C@@H]3C2)c1 58519997 KQXIIBUOMFWMTD-NXCFDTQHSA-N 489.616 3.826 0 1 JHAF CC[C@@H]1Cn2c(c(NCc3ccc(NC(C)=O)cc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207297 MVQBPLSAPVFXTN-JOCHJYFZSA-N 483.572 3.986 0 1 JHAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCOc1ccccn1 95553977 HLRYIKVEQMWFJE-NRFANRHFSA-N 471.435 3.873 0 1 JHAF CCCNC(=O)N1CC2(C1)CN(Cc1ccc(F)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95867606 WUJMIKHUVFPYKN-QFIPXVFZSA-N 466.557 3.538 0 1 JHAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)NCC1CCCCC1 95887357 UWGYAIIPASVTSB-YCAMKHIRSA-N 465.034 3.536 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888085 QDSIQZBQUFCWNR-SFLYRZDNSA-N 494.592 3.936 0 1 JHAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCc2ccc(OC)cc2)n1 113973270 ZKHCEGCYHCMNNC-NRFANRHFSA-N 489.619 3.962 0 1 JHAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@H]3C[C@H]2OC(=O)c2ccc(C(F)(F)F)cc2)cc1 140195772 ITGLOEUDWRNRTM-ZCNNSNEGSA-N 467.465 3.655 0 1 JHAF O=C(Nc1nc2ccc(Cl)cc2[nH]1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1 141066962 FUYGFXCSWPWSJV-MRXNPFEDSA-N 468.316 3.783 0 1 JHAF CC[C@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ncc(C(F)(F)F)s1 146121105 RDYBYOLITLVMDR-JSGCOSHPSA-N 470.517 3.999 0 1 JHAF CCOC(=O)[C@@H]1[C@@H](c2ccco2)N(C)[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 169304097 GHLVIULQQMFPFK-MXNKGDRCSA-N 491.949 3.852 0 1 JHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4[C@H](C)CC[C@H]4C)nc3n2)cc1CO 210926131 UBVXZYKFTURDOX-KURKYZTESA-N 463.582 3.795 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299877433 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AAKCDERMQWWQKW-IEBWSBKVSA-N 461.861 3.834 0 1 JHAF CC(=O)N[C@H](Cc1ccc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1)C(=O)O 587392145 XHJDWOBBKXNSHR-KCWPFWIISA-N 458.514 3.618 0 1 JHAF COc1cc2c3c(c1)O[C@H](c1cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc1O)[C@@H](C2)C3=O 587443267 LXDKFIZQIOZTFH-YADARESESA-N 466.534 3.947 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(CCCCn1c(=O)c3c(ncn3CCC)n(C)c1=O)CC2=O 587478944 XAGQKVZYLMZVOS-SANMLTNESA-N 482.581 3.559 0 1 JHAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@]2(O)c1ccc2c(O)nc(O)nc2n1 587562024 ZVLAGWYVWRLZEZ-MPHMTFKXSA-N 451.567 3.947 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(I)cc12 587570653 OXIFELBUPSQWME-DYESRHJHSA-N 485.233 3.806 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CO)c1ccc(I)cc1 587571916 SGZWXLIHXONDQC-GHTZIAJQSA-N 474.250 3.846 0 1 JHAF NS(=O)(=O)c1cc([C@@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Cl 587606328 HAUFGJDKLUODOC-NZQKXSOJSA-N 471.918 3.960 0 1 JHAF COc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587842698 WOIZDLRZZCEPSO-CQSZACIVSA-N 483.403 3.811 0 1 JHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587859336 VZWXQDPQOBHUBI-BSPLBBPOSA-N 481.387 3.972 0 1 JHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 587873153 WABUFVZOPZXZFF-UHFFFAOYSA-N 457.527 3.951 0 1 JHAF O=S(=O)(c1ccc(Cl)c(NC(=S)n2nc3cc2Oc2ccc(F)cc2-3)c1)N1CCOCC1 587876372 RRIHQKZVMWZHGY-UHFFFAOYSA-N 494.957 3.714 0 1 JHAF CCN(c1ccc(-c2csc(-c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1)S(C)(=O)=O 587923025 KVEYQZJDFNZTOV-UHFFFAOYSA-N 465.622 3.513 0 1 JHAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 618014089 FGABZAVGPSAKSA-IFXKSHNJSA-N 485.588 3.666 0 1 JHAF CCOc1nc2sccn2c1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963143386 LXKPISNHQHXRGR-NWDGAFQWSA-N 450.542 3.587 0 1 JHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccccc1 1772603251 MAHLSEWOQSXXNT-OAQYLSRUSA-N 466.525 3.920 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CCNCC3)cc21 1857591656 PFZNVVOKWHHUQJ-UHFFFAOYSA-N 454.574 3.822 0 1 JHAF COc1ccc([C@H](C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)CCC(=O)O)cc1 1857641231 IMCKLZUIKDKRAW-OAQYLSRUSA-N 478.568 3.522 0 1 JHAF CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc(=O)oc2ccc(Cl)cc12 1857747171 QZBCWOXCEVYZNR-SFHVURJKSA-N 465.845 3.811 0 1 JHAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356322488 KOIFXRKVUBRIBI-DDFILRHXSA-N 483.678 3.725 0 1 JHAF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C4=CC(=O)OC4)CC[C@@]32O)C[C@H]1OC(C)=O 2356664185 LMRXUPGMBBIGOZ-RQPHMNRTSA-N 474.594 3.717 0 1 JHAF CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21 13118603 PTZPZELONRALLA-AMGIVPHBSA-N 490.556 3.583 0 3 JHAF CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2 95569054 BBVAQHBGMGCDMZ-WINIVTDRSA-N 494.544 3.599 0 3 JHAF COc1ccc2c(c1)CCCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 201473485 LPSQTXRQGXDMGI-FQEVSTJZSA-N 465.575 3.624 0 3 JHAF CS[C@@H]1C(=O)N2[C@@H]3Nc4ccccc4[C@@]3(c3c[nH]c4ccccc34)C[C@@]2(SC)C(=O)N1C 15257920 LIFASPWDCJIPIM-CBJLPSGESA-N 464.616 3.658 0 1 JHAF biogenic COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@H](C(=O)OC(C)(C)C)c2ccsc2)c1 27431407 XDPFXUWQIKKKEJ-UNMCSNQZSA-N 472.607 3.993 0 1 JHAF CO[C@@H](C)C(=O)OCC1(N(C(=O)[C@@H](C)OC)c2ccccc2)CCN(CCc2ccccc2)CC1 28103138 KOOSDBJQDYAFAS-PKTZIBPZSA-N 482.621 3.710 0 1 JHAF COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccc(C(C)=O)c(OC)c2)ccc1C(C)=O 28467694 NYFMSXBNVVZQNR-WGDLNXRISA-N 492.571 3.538 0 1 JHAF COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NCc3ccc5c(c3)OCCCO5)C4)c2n1 28817435 AMUQZFRESNCNMK-LJQANCHMSA-N 457.534 3.633 0 1 JHAF CC(C)(C)OC(=O)N1CCC(CNC[C@@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)CC1 40392625 FXTVTBCEETWCEK-JOCHJYFZSA-N 484.428 3.709 0 1 JHAF O=C(NCc1ccc(F)cc1)[C@@H](CCO)N1CCN(C(c2ccccc2)c2ccccc2)CC1 66104120 HQSRVVFCZHRDST-AREMUKBSSA-N 461.581 3.600 0 1 JHAF CC(=O)NCCNc1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2ccccc2)n1 82132701 BAPUCUXIFLAASH-UHFFFAOYSA-N 457.456 3.640 0 1 JHAF CSc1ccccc1Nc1nc(N2CCC(CN)CC2)nc2c(NCC3CC3)ncnc12 84596497 BFZMPTADDHPFBD-UHFFFAOYSA-N 450.616 3.882 0 1 JHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCCC[C@H]4C)nc3n2)cc1CO 88383714 LVDJQVSQNCBSNP-MSOLQXFVSA-N 463.582 3.797 0 1 JHAF CC(C)C[C@@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1 95595836 BZEYCUAOMWSQJB-XMMPIXPASA-N 479.602 3.542 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C 95687362 NVXPNBRGNSOBAH-GGUMNFRJSA-N 499.583 3.821 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)Cc1cccnc1 95725895 VRUDZELBOSSMDP-FNHRANMKSA-N 486.616 3.999 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(Cc2ccccc2OC)CC1 95796726 NQEZVMQIEYGDLX-XMMPIXPASA-N 477.605 3.625 0 1 JHAF C[C@@H](C(=O)O)[C@@]1(O)C[C@@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C 100043925 VDGFGTUZLCJHTH-QRRBZYCPSA-N 473.635 3.655 0 1 JHAF Cc1c(OCCCN2CCN(Cc3ccc(Cl)cc3)CC2)ccc2c(O)c3nnnc-3oc12 101249641 PNQYYYCEGVVIHB-UHFFFAOYSA-N 467.957 3.977 0 1 JHAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3ccc(F)cc3)CC(=O)[C@H](C)[C@@H]2c2ccc(F)cc2)CC1 103218812 NZDZZCVKNLJPDT-QFMFQJCFSA-N 499.558 3.959 0 1 JHAF NC(=O)C1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)CC1 114765420 DUGIIEVTVMUWBV-UHFFFAOYSA-N 465.642 3.848 0 1 JHAF C/C=C(\C)C(=O)O[C@H]1/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@H](C)[C@H](C)OC(C)=O)[C@@H](C(C)C)[C@@H]1O 141115352 AHQWGXKSDZXXSK-JSTLGZOESA-N 494.625 3.895 0 1 JHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1 169707376 ZAOBEQPVDSVCPH-INIZCTEOSA-N 476.430 3.832 0 1 JHAF O=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707395 VZRZILHLCWQVOW-INIZCTEOSA-N 476.430 3.832 0 1 JHAF CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OC)c1 207245721 VQLUIPPOGYKKSA-UHFFFAOYSA-N 450.463 3.893 0 1 JHAF COCCS(=O)(=O)N1C[C@H]2C=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)C[C@@H]2C1 226058743 JEUCNWFTHWQZNK-IAGOWNOFSA-N 471.554 3.689 0 1 JHAF O=C(Cn1c(=O)ccn(CCCCCOc2ccc(Br)cc2)c1=O)Nc1ccccc1 473123265 UUZZHTACEAXTLT-UHFFFAOYSA-N 486.366 3.661 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C(C)C)cc1 586933872 ZBDHXIAVVYIEAS-LJQANCHMSA-N 468.501 3.893 0 1 JHAF O=S(=O)(NCCc1nc2ccc(F)cc2[nH]1)c1cc(Br)ccc1Br 586942720 HMKGPAUFWLTUPZ-UHFFFAOYSA-N 477.153 3.748 0 1 JHAF CN(C)C(=O)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 586976524 APAIDRUATPAOHB-ZDUSSCGKSA-N 482.176 3.738 0 1 JHAF Cc1c(Br)cnc2[nH]c([C@@H](N)Cc3ccc(I)cc3)nc12 587185241 ZWGQMJISWIRORT-LBPRGKRZSA-N 457.113 3.876 0 1 JHAF O=C(O)Cn1cc(I)c(-c2nc3c(OCc4ccccc4)cccc3[nH]2)n1 587186427 WFPRKWUIPZYBBX-UHFFFAOYSA-N 474.258 3.695 0 1 JHAF COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587456887 YDAAWHCBXXUBTM-SOLYNIJKSA-N 474.465 3.921 0 1 JHAF NS(=O)(=O)c1ccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609301 UYCZFNRJGSFVEG-XUZZJYLKSA-N 462.483 3.533 0 1 JHAF Cn1cc([C@]2(c3ccccc3F)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1C=O 962646041 WADYLLFQVZUQOX-IRLDBZIGSA-N 462.399 3.766 0 1 JHAF O=C1C[C@H]2[C@H](C[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)O1 962762598 JQVWZMXYFBJOKK-HWQAQQKDSA-N 473.447 3.551 0 1 JHAF COc1cc2c(cc1OC)[C@@](COC(C)=O)(c1ccc(F)cc1)N(C(=O)c1ccccc1N)CC2 963160624 SEQCLPDIWDDFSH-HHHXNRCGSA-N 478.520 3.930 0 1 JHAF COc1ncccc1C(=O)Nc1cnc(C)nc1N1CCC(Oc2ccc(F)cc2F)CC1 1857576716 WPZXKSWSISFJCB-UHFFFAOYSA-N 455.465 3.767 0 1 JHAF CCc1cnc(N2CCC(c3nc(COc4ccc(/C=C5\CC(=O)NC5=O)cc4)cs3)CC2)nc1 1857640113 ZLNALUXMBCSMTK-RGVLZGJSSA-N 489.601 3.888 0 1 JHAF CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O 36386518 FUJGPAHTLLOZDP-HULNYRCFSA-N 456.608 3.795 0 3 JHAF COc1ccc(CCN(C(C)=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC 763042 BCWRPILTHJCOME-HSZRJFAPSA-N 496.604 3.870 0 1 JHAF COc1ccc(OC)c(Nc2nc3c(s2)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)O)c1 20504802 PHCJPXRQHJMARO-AHAXOSKWSA-N 476.595 3.794 0 1 JHAF biogenic CCCCc1ccc(C(=O)N(C)CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 28250578 INYUNOMHKJYKKB-UHFFFAOYSA-N 476.529 3.761 0 1 JHAF CC(C)c1ccc(OC(C)(C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1 28336514 AVIXBFZEMMRRMZ-AREMUKBSSA-N 495.664 3.533 0 1 JHAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1ccccc1-c1ccccc1 28351430 CZJICIAHESJEFG-MHZLTWQESA-N 471.601 3.533 0 1 JHAF c1cc(OCCN2CCSCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 28707103 FDLHELHOOAIWIF-UHFFFAOYSA-N 477.590 3.702 0 1 JHAF CN(Cc1ccc(NC(=O)c2ccccc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40565063 XXMOELLDJIUFFS-SANMLTNESA-N 477.515 3.828 0 1 JHAF O=C(c1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CCOCC5)cc4)c3c2)cc1)N1CCOCC1 45202607 YTUOSWHJSXAULA-UHFFFAOYSA-N 496.567 3.842 0 1 JHAF C[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C 45349111 AFDHTIFDRFSZDA-WZMLOTFKSA-N 472.007 3.859 0 1 JHAF in-vitro COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCc2cccs2)CC1 45498310 ZLGCLEOHGPHKBR-UHFFFAOYSA-N 480.030 3.610 0 1 JHAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCc4ccccn4)C3)cs2)c1 82081560 CYEUEAONYVPPAG-KRWDZBQOSA-N 481.574 3.860 0 1 JHAF COc1ccc(CNc2nc(NCCCN3CCCC3=O)nc3cc(OC)c(OC)cc23)cc1OC 82125945 ZUZOBUMYULADOW-UHFFFAOYSA-N 495.580 3.701 0 1 JHAF COc1cc(-c2csc(N[C@@H](CCSC)C(=O)NC[C@H]3CCCO3)n2)cc(OC)c1OC 82194004 LILARFJVPFDQCH-CVEARBPZSA-N 481.640 3.665 0 1 JHAF O=C(OCc1ccccc1)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1 95589624 STDAINOKDCYMJU-UHFFFAOYSA-N 485.610 3.938 0 1 JHAF O=C(N[C@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccccc2)cc1)c1cnccn1 95869142 XFTJPPCXYRAGJO-WXGGYGAESA-N 473.573 3.572 0 1 JHAF O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1 98208155 FTXKDYBMOPKENQ-UHFFFAOYSA-N 474.448 3.571 0 1 JHAF in-vitro CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c1 104251005 UZBUGMOYYWQNLI-ILBGXUMGSA-N 485.028 3.584 0 1 JHAF CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)cc(C(F)(F)F)c1 114106719 PCRRAVXPXCAQIU-UHFFFAOYSA-N 492.454 3.912 0 1 JHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(F)c(Cl)c1)[C@H](N)CC2 142872934 NTBOKHVFGJEWEM-SIKLNZKXSA-N 454.995 3.787 0 1 JHAF COc1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2 147412451 RYAFSSVULPFKPR-UHFFFAOYSA-N 470.498 3.948 0 1 JHAF COc1ccc(CCN(C)C(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1OC 167320990 AFVFXRPBJLMGQG-UHFFFAOYSA-N 461.562 3.571 0 1 JHAF CN1C(N)=N[C@](C)(c2sc3c(-c4cnn(-c5ccccc5)c4)cccc3c2F)CS1(=O)=O 208970074 CQSZGMNRQOHLML-QFIPXVFZSA-N 469.567 3.698 0 1 JHAF CNc1nc(C)nc(N2CCc3cc(C(=O)NCc4ccc(-c5nccn5C)cc4Cl)ccc32)n1 230563488 NNWUMNVVXSRFPS-UHFFFAOYSA-N 488.983 3.900 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Cl)nc(Cl)c4[nH]3)cccc12 586941690 MRBYRTSYLNSXKQ-UHFFFAOYSA-N 450.351 3.962 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(F)cc(Br)c2[nH]1 586946472 QQIVHVKZIZAUMD-CYBMUJFWSA-N 468.348 3.897 0 1 JHAF CCCn1nc(C)c2c(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc(-c3cnn(C)c3C)nc21 587653604 YXUJCLXWBRDGCL-UHFFFAOYSA-N 475.940 3.910 0 1 JHAF CCn1nc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c2ccccc2c1=O 587657987 HGVTZLNZQDJVMI-UHFFFAOYSA-N 458.424 3.760 0 1 JHAF CCn1nc(C)c(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587753563 BDQXKSKBLFCHPW-WSVYEEACSA-N 466.351 3.597 0 1 JHAF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C)OC 587788927 ARHMXPYJDUZLHC-SAHAZLINSA-N 482.394 3.680 0 1 JHAF Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCN4CCOCC4)cc23)cc1Cl 653897420 LGBSKUTVIKIYQF-UHFFFAOYSA-N 460.966 3.785 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12c1cccc(Br)c1CCN2C 963270314 OSGKLJMAUYGIJU-GBXCKJPGSA-N 487.394 3.964 0 1 JHAF COc1cc(CN(C)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCCN1C(=O)CCC1=O 1772624284 HXAWYLKHVGUOFT-GOSISDBHSA-N 452.551 3.741 0 1 JHAF CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCC6)nc5)cc4c32)C1 1772637242 HVCFZONVQJFMNR-OYRHEFFESA-N 473.577 3.775 0 1 JHAF NC(=O)c1cccc(NC(=O)[C@H]2CN(c3ccccc3)CC(=O)N2c2ccc3ccsc3c2)c1 1772638109 DJRCWGUWTAGRGU-JOCHJYFZSA-N 470.554 3.861 0 1 JHAF O=[S@](CCN1CCN(C[C@@H](O)Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1 1772643964 PUNJHONBZJODJP-VCTRWQRLSA-N 462.659 3.746 0 1 JHAF COCCOc1cc(-n2c(=O)nc(O)n(-c3ccc(Cl)cc3)c2=O)ccc1Oc1ccccc1 1857555701 KJPZOWZQDKAVHY-UHFFFAOYSA-N 481.892 3.560 0 1 JHAF CC(C)n1c([C@H](CCCNC(=N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2ccccc21 1857641815 PSMSUTKSNJQJIT-IBGZPJMESA-N 464.545 3.648 0 1 JHAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cccnc3)cc2)cc1 1857772839 KQAOXJFUGXGGPH-UHFFFAOYSA-N 465.575 3.973 0 1 JHAF CCOC(=O)C1=CNS(=O)(=O)N(Cc2ccc(C(=O)O)cc2)[C@@H]1c1ccc(Cl)cc1Cl 1911581017 BDTAURKAXDZJAW-GOSISDBHSA-N 485.345 3.530 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)N1CCCC[C@@]21C(=O)OC 102629951 FWGOBADCMHWBFA-BILGYAHESA-N 450.510 3.566 0 3 JHAF COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 758511 IJPUKAKGVCEVRB-IRLDBZIGSA-N 452.551 3.647 0 1 JHAF COc1ccc2c3c1C(=O)CC(C)(C)N3C(=O)[C@@]21C[C@]2([N+](=O)[O-])CN3CCC[C@H]3C[C@@H]2C1(C)C 1575847 LUESCPPTDJZZQN-NNULKTPCSA-N 467.566 3.574 0 1 JHAF biogenic CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)c2c(-c3ccccc3)noc2C)C1 4202181 BQULMFMPDNMZLK-JTHBVZDNSA-N 476.577 3.948 0 1 JHAF CC(C)/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1 13442349 PNNUMQUWMAWCKK-JCMHNJIXSA-N 462.575 3.963 0 1 JHAF CCOC[C@H](OC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1)c1ccccc1 27563612 GSGULLVGUFGOCN-QHCPKHFHSA-N 452.555 3.992 0 1 JHAF O=C(N[C@H]1CCCCN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1 28824296 MAQZXNCFGWOTSM-DEOSSOPVSA-N 475.593 3.789 0 1 JHAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)C(C)(C)O 33972412 GGJUWZMPSLVOKS-GOTSBHOMSA-N 468.594 3.785 0 1 JHAF CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cncc(-c3ccccn3)c2)C1=O 40563910 DRJWRXLPVOVBOB-ARNLJNQMSA-N 493.652 3.705 0 1 JHAF NCCCOc1cnc(-c2ccccc2)c2nc(-c3nonc3N)n(CCc3ccccc3)c12 45318274 VRNUOJIOMWUSHA-UHFFFAOYSA-N 455.522 3.701 0 1 JHAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(C(N)=O)c2)cc1Cl 73279712 OGXPGKYZKXEGPO-UHFFFAOYSA-N 453.351 3.910 0 1 JHAF O=C(CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NCCCN1CCCC1 82072188 YPZJYGDYHWDCAQ-UHFFFAOYSA-N 492.420 3.711 0 1 JHAF COc1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2Cc2ccccc2F)c(OC)c1 82190835 DERUXPSGWDSOPH-UHFFFAOYSA-N 491.523 3.590 0 1 JHAF CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC 82214096 KNYPITYDBOZSHN-FPOVZHCZSA-N 457.596 3.528 0 1 JHAF COc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)cc1 84652733 SEZPPJQWIPWVSJ-FQEVSTJZSA-N 452.467 3.833 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H](C)NC[C@@H]1C 95665361 PDIDLTQAOLTXKU-WCJKSRRJSA-N 458.534 3.563 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccc1 95700657 PUDXRUQDXIQXQP-WOVHNISZSA-N 491.632 3.960 0 1 JHAF CCCN(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95709362 QZFJDHDBBHYKPX-BSRJHKFKSA-N 464.603 3.603 0 1 JHAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95849839 KNPSDLIHJHZPLR-MDOVXXIYSA-N 494.514 3.789 0 1 JHAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1CC1CCCCC1 95880903 XTEUGQVXGKAUOZ-AAKQYUFKSA-N 462.590 3.736 0 1 JHAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCC(n3c(O)nc4ccccc43)CC1)=N2 101761279 WMBHSTGNTKDURC-JGCGQSQUSA-N 455.540 3.554 0 1 JHAF CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1 167952447 LPTGKWNJQFOJDX-UHFFFAOYSA-N 490.614 3.832 0 1 JHAF Nc1cccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccccc3)cs2)c1 169303313 YLPKTQWIQGDCPE-UHFFFAOYSA-N 451.533 3.840 0 1 JHAF C[C@H]1CCCCN1C(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701873 XMVFPVUECGVZRE-HNNXBMFYSA-N 458.526 3.550 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4cc(F)c(C(F)(F)F)cc24)C3=O)cn1 224412670 MSTHRPWVHMBEDE-UHFFFAOYSA-N 473.430 3.648 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](C)CO)cc1 299881466 OBIPOBKLHBJLGQ-CKRAUEQHSA-N 456.627 3.887 0 1 JHAF CCN(CC)CCOc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1 473136334 QAFVOLGUAVPPLC-HSZRJFAPSA-N 492.649 3.687 0 1 JHAF CC(C)[C@@H]1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc([C@H](C)O)c(C(F)(F)F)n1 473152150 VGEORAURCJKCNM-YVEFUNNKSA-N 483.516 3.519 0 1 JHAF N=C(O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3C[C@H]32)c2ccc(O)cc21 473164957 HFMLYJRABCSQJC-WILYLXEWSA-N 485.903 3.791 0 1 JHAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 586940077 HKFGOGUBUQANEV-KRWDZBQOSA-N 467.378 3.820 0 1 JHAF C[C@]1(CN2C(=O)c3ccccc3N/C2=C/N2CCOCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587518226 CUTCLRBJGBEVLM-ZPVURNRZSA-N 473.573 3.988 0 1 JHAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587764724 AXKDGIHHMIHTRD-VNMLXUOPSA-N 469.395 3.918 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCSCC3)nc3ccccn3c2=O)N1 587858057 XNTQULMHPCFFQZ-XCLFUZPHSA-N 489.414 3.773 0 1 JHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCCO3)N1 962964763 ZFQSNKPORMLSCP-RNODOKPDSA-N 491.796 3.753 0 1 JHAF CCOC(=O)C(C)(C)[C@]1(C(F)(F)F)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151152 RKNSCQIJWQMSCX-ZMZPIMSZSA-N 466.478 3.736 0 1 JHAF COc1ccc([C@H]2Nc3ccccc3C(=O)[C@]23N[C@H](C(=O)O)Cc2cc(C)c(O)cc23)cc1OC 963511762 VADIPOIUPNQDMB-NFCJYOSASA-N 474.513 3.562 0 1 JHAF Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)NC(=N)[C@]3(C)CC[C@H]2S3(=O)=O)c1 1857564508 OCEVYHBEVRPQEN-TYCQWZJGSA-N 464.950 3.566 0 1 JHAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc(C(F)(F)F)cc(-c2ccccc2)n1 1857586509 TYOFVTLEOCXVGK-QGZVFWFLSA-N 480.487 3.615 0 1 JHAF O=C(CCN1CCC[C@@]2(CCCN2)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857596293 JGNSKEMRUYLVJO-DEOSSOPVSA-N 482.679 3.612 0 1 JHAF CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCOCC3)c(F)c21 1857750029 RJXPUXPSUAQZSM-UHFFFAOYSA-N 455.505 3.846 0 1 JHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356289031 OMCINJYMILHCBG-OYRHQHFDSA-N 468.550 3.789 0 1 JHAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356315485 DCTSOISMPAIXCB-CYQCHPCFSA-N 471.667 3.629 0 1 JHAF COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3ccc(F)cc3)no2)cc1 61907112 XLYIDFYLKXYQTR-NRFANRHFSA-N 473.526 3.668 0 3 JHAF CCc1nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn2c1N(C)Cc1nccn1C 61926363 SICQESLPYQJJSH-UHFFFAOYSA-N 455.566 3.720 0 3 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCN(CC)CC 4296791 FHUSZHADFOKXQH-NOZRDPDXSA-N 469.582 3.652 0 1 JHAF COc1cc(CCNC(=O)[C@H]2CCCN2C)c(Br)c(Br)c1Br 13312483 QZIAZAUGGXAPPH-SNVBAGLBSA-N 499.041 3.736 0 1 JHAF biogenic CC(=O)O[C@@H]1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)[C@H]1Cc1ccccc1 26468582 LXRAFTXXTKJFKW-RBZQAINGSA-N 452.551 3.713 0 1 JHAF CC(C)CNC(=O)c1ccc(-c2ccc(O)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1 40423936 JGVKSXDKYFNHKI-UHFFFAOYSA-N 474.517 3.680 0 1 JHAF CC(=O)O[C@@H]1[C@H]2C[C@H](OC/C=C/c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]13OC2(C)C 44360289 PRXSAUGKOVQAPK-ARTQGJCPSA-N 486.605 3.923 0 1 JHAF CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC[C@@H]1C[C@H]2CC[C@@H]1C2 45291793 IAGOXDYBSMBVIL-ZLILOBPGSA-N 451.655 3.845 0 1 JHAF COc1ccc([C@H]2CN(C)[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@]23CC(=O)N(C)C3=O)cc1 58575914 CJCOZSIPNNIIKZ-FRDKBHKLSA-N 495.579 3.542 0 1 JHAF CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2([C@@H](O)CCC(C)C)[C@@H]1C(C)(C)CC[C@H]2O 85542279 AVTWZMIMQMGJEM-GYXDNFQSSA-N 480.642 3.533 0 1 JHAF biogenic,in-vitro O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95675721 VDBDKUPLXIXHLN-VDGAXYAQSA-N 483.462 3.695 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CC31CN(C(=O)C2CC2)C1 95796576 VBBNZRJPYJBSEQ-HSZRJFAPSA-N 481.543 3.504 0 1 JHAF CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 101371944 FSIOCFPPZKXORC-RAQRUUNKSA-N 493.648 3.825 0 1 JHAF Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)CC(F)(F)F)c1C 103230635 UHLGXERNEUPQIX-ZSHCYNCHSA-N 472.489 3.547 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C4CC4)CC3)cc2)n1 142062978 TXOPSTNTARAYCH-WMZHIEFXSA-N 464.614 3.911 0 1 JHAF NC1=N[C@]2(c3cc(-c4cccnc4F)ccc3Oc3c(F)cc(N4CCOCC4)cc32)c2nccn21 147755151 OLMKWMUFWPWVRZ-SANMLTNESA-N 486.482 3.634 0 1 JHAF CC(C)N1CCC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@@H]4SC=CN34)c3cccnc32)C1 169362189 DHDLGBHAWVJLTH-XOBRGWDASA-N 466.032 3.628 0 1 JHAF COCCOc1cc(F)ccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695967 VOIPWCSYFDMQRG-VXKWHMMOSA-N 495.507 3.708 0 1 JHAF COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1 205151630 OSZQGDSMEIRUIV-DEOSSOPVSA-N 490.539 3.621 0 1 JHAF O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1)c1ccc2nccn2c1 206007662 ZTKTYTFZIDBHOD-UHFFFAOYSA-N 460.437 3.511 0 1 JHAF CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1Cc1nccs1 219043877 DNONUFNPPMUXGK-SJORKVTESA-N 477.625 3.959 0 1 JHAF 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 504781943 KVFNXTACKHFLKO-MGKSNKKKSA-N 455.595 3.908 0 1 JHAF biogenic Cc1onc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)c1COc1ccc(Cl)cc1 587077927 CBPHEKPSNMYPTF-UHFFFAOYSA-N 488.953 3.780 0 1 JHAF O=S(=O)(c1cc(Br)cc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1F)N1CCOCC1 587139309 HAISRKVURHFJJY-UHFFFAOYSA-N 494.264 3.570 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2c1 587154902 UTKLYEUGNHXHGA-MWTRTKDXSA-N 452.511 3.853 0 1 JHAF CCOC(=O)C(C(=O)OCC)[C@H](C)[C@]1(c2ccc(NC(C)=O)cc2)CC(=O)c2cc(C)cc(N)c2O1 587389470 KQRUBBPCSDEXFF-OQRWROFFSA-N 496.560 3.775 0 1 JHAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4c(Br)ccc(Br)c41)[C@@H](C2)C3=O 587419107 WVGLATAVYMRZMK-YYSFKGJASA-N 465.097 3.815 0 1 JHAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594834 PHNBLSQGTBYTFD-DHLKQENFSA-N 450.443 3.830 0 1 JHAF CCN(CC)c1ccc(-c2nn(-c3nc(F)c(F)c(N)c3F)c(=O)c3ccccc23)c(O)c1 587667577 PEBCWFWDTCUJAD-UHFFFAOYSA-N 455.440 3.999 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Br)s2)(C(O)O)N1 587848351 NUJBJZXRPGIMAZ-MLXNANBUSA-N 451.155 3.501 0 1 JHAF COc1ccc([C@@H]2CC(=O)C[C@]3(c4c(ccc(OC)c4OC)C[C@@H](C)N3C)[C@@H]2n2cncn2)cc1 962618255 BXJAFLOBXQJZJL-BRSLFZGDSA-N 476.577 3.764 0 1 JHAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962657933 DOFVPQYFZBNGJE-SXOMAYOGSA-N 460.530 3.673 0 1 JHAF Cc1cncc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1 963063258 CSXWJMJYCLCAFQ-JTAQYXEDSA-N 451.523 3.958 0 1 JHAF CCOC(=O)[C@@H]1CCOCC[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963411503 AZQJFSYNMVOCEY-DVBNTOJCSA-N 476.529 3.505 0 1 JHAF C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1cc(Cl)ccc1-n1nccn1 1772603831 WFGSTTYRNIKJJI-KXBFYZLASA-N 465.867 3.883 0 1 JHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cncnc5)CC4)cc3n2)cc1Cl 1857614329 ZWRXJJSKYOWYCQ-UHFFFAOYSA-N 450.930 3.789 0 1 JHAF CCOC(=O)[C@H](Nc1ccccc1NC(=O)OC(C)(C)C)c1nnnn1Cc1ccccc1 205858302 CMXWDCCXDIGFRP-LJQANCHMSA-N 452.515 3.785 0 3 JHAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NC#N)c1 13487204 BIDULJXKXRPWQM-PXLXIMEGSA-N 477.521 3.736 0 1 JHAF C[C@@H](C(=O)O)[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C 27309594 VDGFGTUZLCJHTH-YCULYRLHSA-N 473.635 3.655 0 1 JHAF O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)cc1F)c1ccc(-n2ccccc2=O)cc1 28822863 BTPJBUKVOUVVSE-LEWJYISDSA-N 453.901 3.711 0 1 JHAF NC(=O)[C@H](CO)N(Cc1ccc(Br)cc1)Cc1cc(-c2ccccc2Cl)on1 29558506 MWQFHFBOBQUEIL-SFHVURJKSA-N 464.747 3.606 0 1 JHAF O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)N3C[C@@H](c4ccccc4)NC3=O)ccc21 72178490 OTFGACOCJDOIJR-QFIPXVFZSA-N 461.543 3.735 0 1 JHAF COc1ccccc1CCNc1nc(N2CCC[C@H](CO)C2)nc2cc(OC)c(OC)cc12 82127802 UPOPBIHTICRKRQ-KRWDZBQOSA-N 452.555 3.519 0 1 JHAF COCCNc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143559 SPORLYTZRKNZLE-QAPCUYQASA-N 458.559 3.536 0 1 JHAF COc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](c2ccccc2)CN3)cc1 82208578 JFZJUUFJICHDMR-OAQYLSRUSA-N 489.601 3.653 0 1 JHAF CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)Nc4ccccc4)nn3c2)c1 84671822 ZHQQAUZUCZADLB-UHFFFAOYSA-N 465.539 3.512 0 1 JHAF C[C@@]12C(=Cc3c(cnn3-c3ccc(F)cc3)[C@H]1O)CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O 95559232 DORYFYCTDHJKDW-ARMFNRFLSA-N 465.500 3.844 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CCN(C(=O)NC(C)C)CC1 95868424 NKVVNANHCFXNEQ-XMMPIXPASA-N 491.636 3.583 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)c1 95873773 GPZRUKFNYIBIIW-GMQQYTKMSA-N 477.630 3.670 0 1 JHAF Clc1cccn2nc(CSc3nc(-c4ccccc4)cn3CCN3CCOCC3)nc12 113422963 ZZHFSNQWJOWXMV-UHFFFAOYSA-N 454.987 3.871 0 1 JHAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@@H]1c1cccnc1OCCCO 169696656 HLEFLACIXPVUBB-FCHUYYIVSA-N 462.502 3.601 0 1 JHAF COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(C4=CCOCC4)c3c2)C1 205040912 ICSYSVGTZHQMRP-LJQANCHMSA-N 464.541 3.909 0 1 JHAF C[C@H](Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1Br 221899195 DDCYDDRHDNVFSB-OAHLLOKOSA-N 492.389 3.624 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cccnc3)CC2)C1 261156409 QAERCTROONLUNY-MOBUCQHHSA-N 484.526 3.982 0 1 JHAF CCc1nc2onc(-c3ccc(Cl)cc3)c2c(=O)n1-c1ccc(N2CCOCC2=O)cc1 299864481 RKLBVUKCRVCTOM-UHFFFAOYSA-N 450.882 3.620 0 1 JHAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 299885925 WHSDCURKMYKNOO-KCLXNYAJSA-N 451.475 3.809 0 1 JHAF CN(c1cnc(C(F)(F)F)cn1)[C@H]1C[C@H]2CC[C@H]1N2C(=O)c1cccc(F)c1-c1ncccn1 473179391 IPBDAVOFQUFDBN-XYPHTWIQSA-N 472.446 3.973 0 1 JHAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 586938960 YGASBZHBKRTVEX-OAHLLOKOSA-N 495.932 3.689 0 1 JHAF O=S(=O)(NCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)c1ccc2c(c1)OCCO2 586941248 HZWYJBSAQFTNKK-UHFFFAOYSA-N 492.273 3.594 0 1 JHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4nc(Br)c[nH]c-4n3)CC2)cc1 586954866 JJVRALXOEZBOKR-UHFFFAOYSA-N 464.389 3.759 0 1 JHAF Cc1nn(C)cc1[C@]1(CCN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342827 PZLIBVRWIYQTLP-RSXGOPAZSA-N 465.525 3.550 0 1 JHAF COC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccc(F)cc1 587731867 LNHHLGINEJJVME-WSVYEEACSA-N 478.293 3.905 0 1 JHAF CC(C)Oc1ccccc1N1CC[C@H]2CN(CCCSc3nnc(-c4cnccn4)n3C)C[C@H]21 653719608 QNDFBMWALLMDKL-SIKLNZKXSA-N 479.654 3.752 0 1 JHAF C[C@H]([C@@H]1CS[C@H]([C@@H]2CSC(c3ccccc3O)=N2)N1)C(C)(C)C1=N[C@](C)(C(=O)O)CS1 2356308371 PHMUZYMDFNDBMZ-FPBXJNLISA-N 479.693 3.936 0 1 JHAF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356670195 CVXIEYXJQSRIAC-YVIRCYTHSA-N 466.703 3.598 0 1 JHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1CC[C@H](O)[C@H]2CC(=O)NCC(c1ccccc1)c1ccccc1 2356705534 SDBYWYVMCCUTEA-XHEJUYPFSA-N 465.634 3.872 0 1 JHAF CCOc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1 15943025 DNVVNIBDYZBXPP-UHFFFAOYSA-N 473.577 3.737 0 3 JHAF O=c1[nH]c2ccccc2n1C1CCN(CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 13823468 ZXYZYKRBNAHRIG-UHFFFAOYSA-N 462.575 3.719 0 1 JHAF CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4F)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 20138223 BRBQTFZHLKVCEJ-FLSMRUOLSA-N 488.515 3.741 0 1 JHAF O=C(O)CC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1 27210459 RCDATCVHPIFQKB-QFIPXVFZSA-N 451.567 3.881 0 1 JHAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 36187766 QDFOJWNWQBMVOL-NOGMDXJMSA-N 454.014 3.685 0 1 JHAF O=C(NCCc1ccc2c(c1)OCO2)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 40395067 FORNYJDMTBWXQH-RUZDIDTESA-N 485.540 3.748 0 1 JHAF COCCN(C(=O)COc1ccc(Cl)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[C@@H]1N(C)C 40865726 URNXZPMTXANSSI-OFVILXPXSA-N 477.001 3.829 0 1 JHAF O=C(C[C@@H]1C=Nc2ccccc21)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 43058880 RAOYUDCALMAIKA-OFNKIYASSA-N 459.546 3.793 0 1 JHAF CN(C)CCNc1nc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1 45385547 IWTSVASWQBUYAU-UHFFFAOYSA-N 470.025 3.561 0 1 JHAF Cc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cncc(O)c5)nc43)CC2)cc1 45388614 CQIAVDKVGABVRK-UHFFFAOYSA-N 485.592 3.576 0 1 JHAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)[C@@H](c4ccsc4)N4CCCC4)cc23)c1 72317673 JBZRAEUHDPMQSF-JOCHJYFZSA-N 481.603 3.714 0 1 JHAF Cc1c(C(N)=O)sc2c1c(=O)n(Cc1ccccc1)c1nnc(-c3ccc(Br)cc3)n21 84670388 AOVFJWNZTYQDTL-UHFFFAOYSA-N 494.374 3.991 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CN(CC2CCCCC2)C1 95666242 WFVKIAYAFGQGSY-QHCPKHFHSA-N 468.642 3.788 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2 95703568 KNEFQEIUBZRATN-DYLHXGEVSA-N 490.604 3.504 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C 95865261 DTJOUIKKOASISL-MHPIHPPYSA-N 499.652 3.948 0 1 JHAF CCCC(=O)N1CCC2(CC1)CN(Cc1cccnc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868650 CDQNFNPCUFECIU-HSZRJFAPSA-N 462.594 3.781 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@H]34)cc2)c1 95873168 XMLJQETZAVMGAZ-FCEKVYKBSA-N 489.660 3.997 0 1 JHAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)[C@H]2N1C 95880836 YVFOUZBQSQFBMJ-NLKRHUGKSA-N 455.558 3.781 0 1 JHAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 104425205 PSXSQSVJABUEJS-QTJGBDASSA-N 497.636 3.639 0 1 JHAF CC(C)n1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)cn1 205269032 PRSCIAZLYQXCHO-UHFFFAOYSA-N 466.553 3.959 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(I)ccc12 587567540 DHXCYFKTOWWLLQ-UWJYYQICSA-N 485.233 3.806 0 1 JHAF CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2)cc1 587655156 UKEXCLPQPKIUHC-UHFFFAOYSA-N 483.933 3.938 0 1 JHAF COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587767728 JFNYHJUVWUNDKL-RKFVTTHHSA-N 471.367 3.890 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCC(=O)N2CCC(O)CC2)N1 587768879 NCJFSWGFWQNAGV-QKFKETGDSA-N 477.374 3.574 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C1CN3CCN(C1)CC2(Cc1ccccc1)C3 587790873 JKGWNIZYKDBYMP-FYODLDEASA-N 470.430 3.808 0 1 JHAF CN1CCc2c(Br)cccc2[C@@]12CS(=O)(=O)N(C)c1ccc(Br)cc12 963289941 RYQCXEAETUVWHX-GOSISDBHSA-N 486.229 3.723 0 1 JHAF COc1ccc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(Cl)c1 963689173 ZUNCKPJWCUQXTE-HJOGWXRNSA-N 480.948 3.552 0 1 JHAF CN1CCc2cnn(C)c2[C@@H]1c1coc2c(CSc3ncccn3)cc(Cl)cc2c1=O 963956526 XWMSKYMKBXEZPU-IBGZPJMESA-N 453.955 3.840 0 1 JHAF CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC3CCC3)nc2C1 1772624801 SDXUZJWLAKFJRH-UHFFFAOYSA-N 457.525 3.672 0 1 JHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc([C@@H](c3ccccn3)N3CCCC3)ns2)[nH]1 1857642816 CWAYHIGLCQXMLX-OAQYLSRUSA-N 457.567 3.630 0 1 JHAF Fc1ccc([C@@H](Cn2cncn2)OCCO[C@@H](Cn2cncn2)c2ccc(F)cc2F)c(F)c1 1857652928 RKVHCOFUDUFEJW-SZPZYZBQSA-N 476.434 3.642 0 1 JHAF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1n[nH]c(=NC(=N)N2CCN(C)CC2)o1 1857746975 KRLKRQQOKJVFTP-UHFFFAOYSA-N 459.579 3.851 0 1 JHAF O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)cc(O[C@H](CO)CCCO)c12 2356745726 SQGZGPCAKBNMCX-FQEVSTJZSA-N 478.497 3.680 0 1 JHAF Cc1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)c1 2618654 YHFIRAATFALRMO-LJQANCHMSA-N 472.592 3.645 0 3 JHAF COc1ccc(CN2CC[C@@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c2ccccc12 61905727 HXSJMQSBOMUMBC-DEOSSOPVSA-N 453.564 3.823 0 3 JHAF CC(C)[C@@H](C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2131217 ZFAFNVNBKLMKCY-HFZDXXHNSA-N 462.525 3.684 0 1 JHAF biogenic N[C@@]1(C(=O)O)[C@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582234 OMVRQJQIICFOPM-NROPHMHMSA-N 454.281 3.693 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1 26160811 SDVKJBGCPITDJN-SIKLNZKXSA-N 456.564 3.748 0 1 JHAF Cc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)c4cccnc4)cc3F)c12 29040588 LYUZVGOQWISIPF-UHFFFAOYSA-N 464.501 3.947 0 1 JHAF COc1ccc(N(C(=O)c2occc2C)[C@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 40407357 ZOZNPPIZIQFCCS-ZHRRBRCNSA-N 470.497 3.629 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCCN(O)C1 45287262 XWEJEFXIDWSXKS-WEWMWRJBSA-N 489.607 3.641 0 1 JHAF OC[C@H]1O[C@H](n2c(SCc3cccc(Cl)c3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 49021443 GTWIUXRXRUXSBZ-TVFCKZIOSA-N 475.781 3.900 0 1 JHAF COCCOCO[C@@H]1/C=C\[C@H](OC(C)=O)[C@@H](OC(C)=O)/C=C/[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C 66112792 NQCBVOZPBRFMSA-GRDVRHHXSA-N 480.598 3.749 0 1 JHAF COc1ccc2[nH]c(C(=O)NCC[C@@H](O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1 66147994 YRMKMEPMFOFXGH-QGZVFWFLSA-N 491.419 3.786 0 1 JHAF COc1ccc(CCNc2nc(N3CCC(CCO)CC3)nc3cc(OC)c(OC)cc23)cc1OC 82128779 YLTGVJZNHGIZIR-UHFFFAOYSA-N 496.608 3.918 0 1 JHAF O=C(NCc1cn(CSc2ccccc2)nn1)Nc1ccc(C(=O)NCc2ccco2)cc1 84759489 SBIOFACHHQNLEA-UHFFFAOYSA-N 462.535 3.873 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1nccs1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95680991 YMXFMJSKABUNPZ-HMFYCAOWSA-N 488.654 3.888 0 1 JHAF COc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@H](C)CO2 95693229 MQWQDAVBIBJDRV-GGUMNFRJSA-N 484.597 3.775 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95693715 CFNBOAHXJHVCOD-YGKZAACZSA-N 457.546 3.514 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95889160 NAHRRBKEDRTJCA-HQRMLTQVSA-N 492.450 3.813 0 1 JHAF Cn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2OC2CCCCC2)cn1 96270041 GMIIXDTZSKOUIW-UHFFFAOYSA-N 451.552 3.989 0 1 JHAF COc1cc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 110755159 VRUAJCSEFBRRHX-FGZHOGPDSA-N 494.931 3.913 0 1 JHAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F 114525449 LKJZZRIBHGAVMZ-JOCHJYFZSA-N 473.430 3.940 0 1 JHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3cccc(Cl)n3)CCC1)NCC2 114980034 QOLRNMNOSZZUEI-JOCHJYFZSA-N 464.031 3.752 0 1 JHAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 114981337 PANWIDGBRNAWPE-HSZRJFAPSA-N 471.026 3.861 0 1 JHAF O=C1CN(c2nc(N3CCC(CNC4CCC4)CC3)c3c(-c4ccccc4)csc3n2)CCN1 146371620 BNQFCXWMONEHPT-UHFFFAOYSA-N 476.650 3.653 0 1 JHAF COc1ccc(C(=O)Nc2cccc([C@H](CCO)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1 166238652 LDFNTCCSAZUOGI-QFIPXVFZSA-N 471.517 3.525 0 1 JHAF Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccncc3)cs2)cc1 169303135 CAGACSDGXZUXRA-UHFFFAOYSA-N 451.533 3.962 0 1 JHAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(Nc2ccccc2)C1 200252546 SPYIWCWNEXRULQ-UHFFFAOYSA-N 458.543 3.972 0 1 JHAF Cc1ccc(-n2nc([C@H]3CCCN(Cc4ccn[nH]4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204762165 XMCQGKNTSFBBII-IBGZPJMESA-N 481.564 3.578 0 1 JHAF COC(=O)CC(=O)OCC1=CCC[C@H]2[C@@]1(C)C[C@@H](O)[C@@H](C)[C@]2(C)CC[C@@H]1CO[C@@H](OC)C1 238756309 CQFSHGWFBAMTPO-ZRGOZGPWSA-N 452.588 3.632 0 1 JHAF N[C@@H](C(=O)N[C@H]1CC[C@H](O)CC1)[C@H](c1cccc(Cl)c1F)[C@@H]1C(=O)Nc2cc(Cl)ccc21 299825100 WGTLDRKPWZCQOK-FFRGAGELSA-N 480.367 3.699 0 1 JHAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586945463 FZZUGHHFKZTCNX-UHFFFAOYSA-N 494.982 3.635 0 1 JHAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1 587040644 PULAUJYNXUNOIB-HXUWFJFHSA-N 463.563 3.605 0 1 JHAF Fc1ccc(I)cc1-c1nc2cc(I)cnc2[nH]1 587182331 HWRPQSUUUADUOL-UHFFFAOYSA-N 465.007 3.973 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCOc5ccc(C=O)cc5)[nH]c4c3)cc2)CC1 587566620 WGORFXUYMIVDPV-UHFFFAOYSA-N 497.599 3.997 0 1 JHAF C[C@H](NC(=O)CCC(=O)O)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587755144 MZNSWXUPCHPCFD-QLEMLULZSA-N 463.347 3.736 0 1 JHAF COc1cc2c(cc1OC)[C@](C)(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)N(C)[C@H](C)C2 962626937 OJLISDUJEFDVEY-BZQUYTCOSA-N 458.555 3.850 0 1 JHAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(C)C3CC3)c(O)c2C(=O)O1 962972477 RSQDJOIMKDBVLD-AJVPOJSISA-N 469.921 3.924 0 1 JHAF CCN1C=C(C(=O)OC)[C@@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccc(C)nc21 963185616 RRWFWYYJCMZDRF-ZHRRBRCNSA-N 495.885 3.802 0 1 JHAF CCOC(=O)n1nc(C(=O)NCc2ccccc2)c2c1CCN(Cc1c[nH]c3ccccc13)C2 1857546601 WHEVYJVFTARUCN-UHFFFAOYSA-N 457.534 3.857 0 1 JHAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(S(=O)(=O)c2ccccc2)CC[C@@]1(C)O 2356288469 DZVXMSHOFZLQQN-KCZVDYSFSA-N 450.626 3.556 0 1 JHAF CC1=C[C@H](O)[C@@H]2[C@]3(C)[C@H](O)CC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2 2356340637 UJJKLIHXFLEXAX-QHIFVKGXSA-N 456.579 3.650 0 1 JHAF COc1cc(CC[C@@H](O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)cc(OCO)c1O 2356510210 QBLXRJJAMYEPQM-LEWJYISDSA-N 490.593 3.824 0 1 JHAF COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C4[C@](O)(C[C@]12C)[C@@H]1CC(=O)C(C)(C)[C@H](C[C@H]3O)[C@]41C 2356537150 ZEBQFRRQMRKCDY-KRZQJSDRSA-N 472.622 3.625 0 1 JHAF COc1ccc(S[C@]2(C(=O)N(C)C)CC(=O)N(C(=O)C3CC3)[C@@H]2c2ccc(OC)cc2)cc1 203470469 TXXLXWPYXMQSAQ-RCZVLFRGSA-N 468.575 3.533 0 3 JHAF CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCCOC)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2131696 CEFJHWYCWVDKTC-WTYVLRPYSA-N 491.588 3.643 0 1 JHAF biogenic C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4038806 NLJJTJVHTBEVOZ-FSJXIACGSA-N 491.405 3.812 0 1 JHAF C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@H](N)Cc1ccccc1)C(=O)O 13807126 HYHWKYMUCMZAME-OWAUWMPXSA-N 494.528 3.900 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)Nc4ccccc4)C[C@@H]2C(=O)N3)cc1 25207513 WELJRQFRYUUPDG-HSZRJFAPSA-N 456.502 3.673 0 1 JHAF biogenic 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CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82196579 SDOCGSODZHLOHA-ZMZWXKDJSA-N 492.616 3.705 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 82211770 TXJSZTDADIHULH-NSSHISJSSA-N 472.626 3.895 0 1 JHAF Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O 84670981 UNDNYCTWQBAYNX-UHFFFAOYSA-N 453.546 3.698 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C 95692554 OTFQVXLKCTXKNS-YDIMBITNSA-N 481.593 3.682 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 95889046 KCUNMKLCRSDQDS-IEIRFRATSA-N 499.995 3.889 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 95889051 KCUNMKLCRSDQDS-RRPUWOKSSA-N 499.995 3.889 0 1 JHAF CC(C)c1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H](CO)O2)nn1 95908033 WAMQJZQECGGADK-JENIJYKNSA-N 456.374 3.829 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(-c4ccncc4)[nH]c3c2)c1F 96937587 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0 1 JHAF O=S(=O)(NCCc1nc2cc(F)cc(F)c2[nH]1)c1cc(Br)ccc1Br 586943405 VGPPMMSWOYLFHU-UHFFFAOYSA-N 495.143 3.887 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4cccc(NC(C)=O)c4)[nH]c3c2)cc1 587242187 ILAOZIUEYZOWGZ-UHFFFAOYSA-N 450.520 3.922 0 1 JHAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C2=O 587455441 MOKGGSQQQZKCLK-NDHZUNLQSA-N 490.464 3.626 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21 587475764 AFQIGDMVJLCBRX-AHWVRZQESA-N 478.453 3.731 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587724397 HQVBTQJFFSBUNW-MQJDWESPSA-N 468.294 3.911 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 587848224 HKDIIYCSOFODNB-FKIZINRSSA-N 470.360 3.634 0 1 JHAF CC(=O)c1ccc2c(c1)[C@]1(CCC[C@@H]1c1nc(C)no1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633058 LTSCSWGDNHNAGG-YIGJPRQDSA-N 455.511 3.990 0 1 JHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1cnc2[nH]cc(I)c2c1 963605793 HHPAPDMBCBLZDC-GIPWTMENSA-N 463.319 3.982 0 1 JHAF CC[C@@]1(c2cccc(F)c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963703643 MFXYEQXFEPOWRG-NLJOTIRTSA-N 462.521 3.593 0 1 JHAF CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)O[C@H]3CCNCC3(F)F)c2cn1 1772581905 CEDOAZZFPILAKJ-NRFANRHFSA-N 498.534 3.970 0 1 JHAF COc1nc2ccc([C@@H](O)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1 1857754272 QBBUJKOOLHBXRX-HSZRJFAPSA-N 460.925 3.884 0 1 JHAF COc1cc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC 1911585530 BZSNUGWDIOXXKE-DKUWSORSSA-N 481.593 3.775 0 1 JHAF 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 2356317322 GTWRCUQXIDEJJF-MECUKMEDSA-N 478.637 3.693 0 1 JHAF C[C@H](CO)C(=CCO)CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2C3=C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@@]21C 2356411132 IQFXYYQXYHWLIR-FEEDWSDISA-N 474.682 3.751 0 1 JHAF CC(C)[C@@H]1[C@H](O)[C@H](O)[C@@H]2[C@]1(CO)CC[C@]1(C)[C@@H]3C(=CC[C@@]21C)C1=C(C[C@H]3O)C(C)(C)[C@@H](O)CC1 2356552180 HOBVESLWRRPRSW-ZERJVAOPSA-N 474.682 3.584 0 1 JHAF O=C(OCc1cn([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3cccs3)C[C@H]2O)nn1)c1ccccc1 61923182 PADNEXXLSVUCRL-DNVJHFABSA-N 488.569 3.886 0 3 JHAF CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N(C)C)ccc1O2 777654 SVKDCPMBZZQQAI-XMMPIXPASA-N 463.578 3.642 0 1 JHAF COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C[C@H](COC(C)=O)[C@@H](COC(C)=O)C2)OCO3 1575130 PPVFGZHTWZCFDS-RTBURBONSA-N 486.517 3.565 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1 4296246 QZZDHSDFGYKNKU-OEOAZWSVSA-N 495.576 3.921 0 1 JHAF Cc1ccccc1NC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1 8589596 OUBATXUVFTZXCF-UHFFFAOYSA-N 477.586 3.980 0 1 JHAF COc1cc(C(=O)O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C)C(C)=O)cc(OC)c1OC 15119363 IGPMFSHAEMUEMC-LRTDBIEQSA-N 462.495 3.861 0 1 JHAF biogenic O=CN(O)[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@@H]1CCCO1 26386990 QYMSAHRHXPUNSA-OALUTQOASA-N 475.441 3.546 0 1 JHAF Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NO[C@@H](C)C(=O)O)cc2)cc1 28967196 WIENENPMVANVOX-ZDUSSCGKSA-N 469.441 3.550 0 1 JHAF O=C1/C(=C/N2CCN(CC3CC3)CC2)N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12 39215747 JTQHLLFLHQKKJN-XLNRJJMWSA-N 459.981 3.805 0 1 JHAF Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)no1 43178415 XBNSDTLFWKORGH-UHFFFAOYSA-N 451.512 3.751 0 1 JHAF COc1ccc2cc3[n+](cc2c1OCCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2 45388323 PCTZSDXYRFTDPX-UHFFFAOYSA-N 497.531 3.730 0 1 JHAF C[C@H](C(=O)NCc1ncc(C(F)(F)F)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 60326410 MGNALFRXTVPCFU-ZDUSSCGKSA-N 488.507 3.631 0 1 JHAF CCCC(=O)N1CCC(N2CCN(C(=O)c3c(NC(=O)NCC)sc4ccccc34)CC2)CC1 66066144 VQQDZYVVKSUCMX-UHFFFAOYSA-N 485.654 3.592 0 1 JHAF COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)cc1C(C)(C)C 68267233 JSXUOYZLWMLVCK-RMKNXTFCSA-N 469.563 3.578 0 1 JHAF COc1ccc(CCNc2nc(NC[C@H]3CCCO3)nc3cc(OC)c(OC)cc23)cc1OC 82128785 GNAYRONJDPVYST-QGZVFWFLSA-N 468.554 3.910 0 1 JHAF CCOc1ccc(CCNc2ncc(C(=O)N3CCOCC3)c(-c3ccccc3)n2)cc1OC 82132851 KNYPTYLERPGPHP-UHFFFAOYSA-N 462.550 3.678 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2OC[C@@H](C)NC[C@H]1C 95688492 IDXVVRWJPVHXLQ-MCFFVMPBSA-N 458.534 3.563 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccccn1 95735544 UEIRNIQKIBOUIF-RLSLOFABSA-N 485.650 3.550 0 1 JHAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888473 NTWIEANCGVSVDZ-UZKOGDIHSA-N 467.522 3.583 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1 95891790 RGCSSNSWBKVHHN-OAOOKAIFSA-N 498.555 3.767 0 1 JHAF CCOc1ncc(F)c(NC2=NCC3=C2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)n1 96172500 KUJXAYLGSAJBPP-HXUWFJFHSA-N 482.560 3.669 0 1 JHAF C/C=C(\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@@]12C 100777280 LRRBQWHWKJDDAW-DXUMHNPOSA-N 492.697 3.700 0 1 JHAF endogenous,in-man O=C(c1ccccc1-c1nnc[nH]1)N1C[C@@H]2CN(c3nc4ccccc4nc3C(F)(F)F)C[C@H]2C1 116824547 NGXTUACSGJKENE-GJZGRUSLSA-N 479.466 3.642 0 1 JHAF COCCS(=O)(=O)[C@@H](C(=O)NCc1cc(C)no1)c1nc2ccc(-c3ccccc3)cc2s1 145497731 MKUWDZXEVXLOIX-NRFANRHFSA-N 485.587 3.678 0 1 JHAF NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(F)ccc21 148179889 LVTFMBHBORAIAX-IBGZPJMESA-N 493.923 3.723 0 1 JHAF CC(C)n1c(=O)nc(Nc2ccc(C(=O)NCC3CC3)cc2)n(Cc2ccc(Cl)cc2)c1=O 200528992 WGVHUASKTDZQAF-UHFFFAOYSA-N 467.957 3.571 0 1 JHAF Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4[C@@H]2[S@]3=O)ccc1O 299814756 BHOPYXWMNVHCJJ-LEZCTRILSA-N 485.561 3.944 0 1 JHAF O=C1C(=O)N(C[C@@H](CO)NCCCCNc2ccnc3cc(Cl)ccc23)c2ccc(Cl)cc21 299826381 HCHUKOXMVCJWNS-KRWDZBQOSA-N 487.387 3.914 0 1 JHAF C[C@@H]1[C@H](NC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C 299884230 SRMFJZXCZQZSER-ZLEJAIROSA-N 468.642 3.844 0 1 JHAF O=c1sc2ccccc2n1CCCCCN1CCN(CCn2c(=O)sc3ccccc32)CC1 473081233 AKAULDALCOQGGW-UHFFFAOYSA-N 482.675 3.928 0 1 JHAF CN(C)[C@H]1CC[C@H](N=c2c(S(C)(=O)=O)c[nH]c3ccc(-c4cc(F)c(O)c(Cl)c4)nc23)CC1 473213526 YPWDIJBYLGCHOL-SHTZXODSSA-N 493.004 3.905 0 1 JHAF Cc1csc([C@@](O)(Cc2nc3cccc(I)c3[nH]2)C(F)(F)F)n1 587095089 XPUOYGFRCGFSKE-ZDUSSCGKSA-N 453.227 3.925 0 1 JHAF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587191269 SOBPLNGTBUZEHJ-OAQYLSRUSA-N 486.594 3.540 0 1 JHAF CCCc1c(O)ccc2c1OC1(CC2=O)[C@H]2CC(C(=O)O)C[C@H]1CN(C(=O)c1ccccc1)C2 587486842 MNANENKJOGSJJH-JFBJPKJISA-N 463.530 3.932 0 1 JHAF Cc1cccc([C@]2(C(=O)c3ccc4ncnn4c3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587791729 GDWHCHRUOZVWLW-FATZIPQQSA-N 480.341 3.995 0 1 JHAF COc1ccc(N2C[C@H](C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)CC2=O)cc1 587869100 BDYXZLJODBDZKX-CQSZACIVSA-N 460.412 3.674 0 1 JHAF COC(=O)C[C@]1(Cc2ccc(OC)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962931973 ZYQZGRNUYXNLBA-IGKIAQTJSA-N 477.513 3.793 0 1 JHAF COC(=O)C[C@@]1(Cc2ccc(OC)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962931974 ZYQZGRNUYXNLBA-RPLLCQBOSA-N 477.513 3.793 0 1 JHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1cncnc1 962989410 QAZJWKSHOWGPFK-XMMPIXPASA-N 451.910 3.894 0 1 JHAF COc1cc(-c2nc(-c3cc(C)nc(CO)c3)c3n2C[C@@H](CF)OCC3)ccc1OC(F)F 1772578398 LRHGGBPMPDFIJT-QGZVFWFLSA-N 463.456 3.934 0 1 JHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(C3Cc4ccccc4C3)C(=O)[C@@H]21 1857600651 ASPYCBWPMRYMRJ-FBLLAGFSSA-N 466.474 3.959 0 1 JHAF C[C@@H]1[C@H](O)Oc2c(O)cc(O)c3c2[C@@H]1Cc1c-3oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 1857630211 HJCJLRPBKUXWKA-RLBYVTRPSA-N 450.443 3.748 0 1 JHAF COc1cccc(N2CCN(CCCOc3ccc4c(C)cc(=O)oc4c3C(C)=O)CC2)c1 1857752794 XUUNJTRRXBMTHK-UHFFFAOYSA-N 450.535 3.904 0 1 JHAF Cc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C(C)C 95602294 NRSIZGKCNKDCDN-GOTSBHOMSA-N 470.013 3.753 0 3 JHAF CCOc1cc(CNC(=O)[C@@H](NS(=O)(=O)c2cccs2)C(C)C)cc(OCC)c1OCC 8609121 ZSXUPFXGKIZKJG-FQEVSTJZSA-N 484.640 3.564 0 1 JHAF COc1cc2c(cc1OC)CN(CCn1c(-c3ccccc3O)nc3ccccc3c1=O)CC2 13438288 CYFCACNBMGVQDN-UHFFFAOYSA-N 457.530 3.845 0 1 JHAF N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cc(F)cc(F)c4)c3O)nc2c1 14956897 ZLNHFHLDTQEYRH-MRXNPFEDSA-N 480.427 3.808 0 1 JHAF CCOC(=O)/C=C1\[C@H]2CC=CC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27201079 KAPPETJSQKFLTM-VLKXPGFESA-N 455.518 3.905 0 1 JHAF COc1ccccc1N1CCN(CC[C@H](O)CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 28711346 DFRZQKVBIWCZAV-DEOSSOPVSA-N 471.601 3.569 0 1 JHAF Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1 29041664 IGEDPAQDLDJKOH-UHFFFAOYSA-N 460.538 3.927 0 1 JHAF N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCc2ccccc2C1 29392069 XARICALEJWBUDM-AREMUKBSSA-N 497.643 3.542 0 1 JHAF 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 33838179 NGGMYCMLYOUNGM-GTFJLHJWSA-N 458.551 3.915 0 1 JHAF COC(=O)c1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n(C)c1=O 36126656 LAIJWJGRMZCXLT-UHFFFAOYSA-N 483.952 3.784 0 1 JHAF COc1ccc(-c2cc(C(=O)N[C@@H]3CCCc4ccccc43)no2)cc1S(=O)(=O)N1CCCC1 71928037 GAISNKIHRFOBFA-HXUWFJFHSA-N 481.574 3.942 0 1 JHAF COCCN(CCOC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1 72177212 ZWQFKHFUOPFJAH-CJFMBICVSA-N 488.588 3.761 0 1 JHAF CCc1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)NCc2ccco2)cs1 82072427 QGZOXWJDJFRNMK-HXUWFJFHSA-N 498.605 3.810 0 1 JHAF CCNc1nc(N2CC[C@H](NC(=O)c3cc(Cl)ccc3OC)C2)nc2cc(OC)c(OC)cc12 82119084 ANVQABKBODNRHG-HNNXBMFYSA-N 485.972 3.750 0 1 JHAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82126961 XHBYHCFQAFBDQV-UHFFFAOYSA-N 455.946 3.614 0 1 JHAF CC[C@H]1Cn2c(c(NCc3ccc(NC(C)=O)cc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207301 MVQBPLSAPVFXTN-QFIPXVFZSA-N 483.572 3.986 0 1 JHAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@@H](c2ccccc2)CN3)c1 82208729 DSNPTIZDTSNMOZ-OAQYLSRUSA-N 460.559 3.755 0 1 JHAF CC[C@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 84758970 QRKTXOUBZSDKCE-DPJBPYIISA-N 451.607 3.857 0 1 JHAF in-man CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(OC(F)(F)F)cc3C2)C1 95597962 XDTSIVUVLAZZJY-HWZRGEEFSA-N 482.543 3.812 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@@H]1C 95689604 SPHXOOCVMGXZSD-UNVFRBQDSA-N 494.636 3.826 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C 95864924 MYURTGQUXIJGDV-XFAGBWLFSA-N 482.581 3.683 0 1 JHAF CCCNC(=O)N1CC2(CCN(Cc3nccs3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95865240 XWZFCLMJCTZCMR-HXUWFJFHSA-N 483.638 3.635 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)CN(C)C(=O)c2ccccc2)C1 104557395 PHVBTVJQLVCLOM-HGPRPZRGSA-N 497.680 3.972 0 1 JHAF C[C@H]1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)C[C@@H](C)N1 117729999 PWBODTNILUJYGE-CALCHBBNSA-N 462.602 3.573 0 1 JHAF CC(=O)Nc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl 142195969 HXWYUULBWKVATK-UHFFFAOYSA-N 477.312 3.818 0 1 JHAF COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(O)COC1 149734983 VQMBYIHJLOXOKP-UHFFFAOYSA-N 470.934 3.916 0 1 JHAF CCc1nn(Cc2cc(C)n(C)n2)c2cccc(NC(=O)c3cnc4cc(-c5cnn(C)c5)ccn34)c12 169706582 HTBFXUDNRNBSSS-UHFFFAOYSA-N 493.575 3.989 0 1 JHAF Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc(OCC(F)(F)F)c1 169707161 XKVWPNRQXRYLEA-MRXNPFEDSA-N 458.440 3.863 0 1 JHAF CCOCC1(CNc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\NC(=O)NC4=O)cnn23)CC1 205034542 TZNUVDJWQMRFLJ-IUXPMGMMSA-N 481.944 3.535 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(Br)c3)C[C@@H]3C[C@H]32)c2ccccc21 205038873 PVOOIRJEFAYJPX-RQUSPXKASA-N 482.338 3.964 0 1 JHAF Cn1cnc(S(=O)(=O)NC(=O)c2cc(Cl)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)c1 216204100 BQRCMMFEKYGQNV-UHFFFAOYSA-N 481.977 3.927 0 1 JHAF CCOc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)cn1 220066091 XBDRDCONLQMTCH-FQEVSTJZSA-N 484.512 3.541 0 1 JHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)Cc2cn[nH]c2C[C@H]1C[C@H]3O 261082575 BYLAPBQVCLRTRM-SGTBSSBHSA-N 471.642 3.571 0 1 JHAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cccc(C2(O)COC2)c1 261111381 IBHAYBKVAICQFW-FQEVSTJZSA-N 482.920 3.574 0 1 JHAF 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LKKSPAOLJNEEBT-JOCHJYFZSA-N 476.407 3.945 0 1 JHAF O=C(O)[C@@H]1C[C@@]2(CN1C(=O)OCc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587587680 OACYLLGIKBZISF-JCWFFFCVSA-N 475.453 3.588 0 1 JHAF O=C(c1cc(I)c[nH]1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658359 MUONSPMBTWAZDH-UHFFFAOYSA-N 459.218 3.824 0 1 JHAF CC(C)(C)OC(=O)N1CCOC[C@@H]1C[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962704129 UJQHVEVDPZNRQX-GTXQTCRKSA-N 476.467 3.685 0 1 JHAF CC(C)c1ccc2c(c1)[C@@]1(c3cc(C(=O)O)c(N)nc3O2)c2c3c(cc4c2OCCO4)CC(=O)N1CC3 963268976 CNPIAVNZTLJXLZ-MUUNZHRXSA-N 499.523 3.595 0 1 JHAF Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3cccnc3O[C@H](C)C(=O)NCC(F)F)c12 1772649371 LCQZADAIGBSKJC-CQSZACIVSA-N 490.536 3.729 0 1 JHAF Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccc(F)cc2)cc1 1857578762 UFWHBMFJFWUELF-LFIBNONCSA-N 482.577 3.994 0 1 JHAF O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2noc3ccccc23)CC1 1857651941 GIRPCUVFPZFQTK-NRFANRHFSA-N 491.617 3.741 0 1 JHAF COc1cc([C@@H]2c3cc(OC(C)=O)c(OC)cc3[C@H](OC(C)=O)[C@@H]3COC[C@H]32)ccc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c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)Cn3nc(C)nc3C)cc12 1104294 AGFWYRJIAJSVTE-OAQYLSRUSA-N 462.550 3.823 0 3 JHAF Cc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1C 8682567 KLQGMJAALSYNHX-UHFFFAOYSA-N 458.543 3.504 0 3 JHAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21 95888858 OBWIIUJLCUUYQJ-BGWNEDDSSA-N 495.551 3.517 0 3 JHAF CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 789259 GRJZSDVHMOXDDU-NRFANRHFSA-N 470.614 3.569 0 1 JHAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O 2540528 CYBHUMQGVBDTTB-NHCUHLMSSA-N 452.507 3.988 0 1 JHAF biogenic CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(C)c(F)c1)n2C 8608021 KIBAGFUUDMWAOU-UHFFFAOYSA-N 461.563 3.715 0 1 JHAF CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 13725272 VKWFIQOEMOOVBX-KMDXXIMOSA-N 483.653 3.599 0 1 JHAF CN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br 15122204 MOWCGUQGNSAZSR-UHFFFAOYSA-N 473.209 3.843 0 1 JHAF biogenic CCN1CCC[C@@H]1CNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cn(C)c2ccccc12 20155925 IOLGKQCRLKKCHQ-JAMKYWPSSA-N 488.632 3.706 0 1 JHAF Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CC[C@@H]3C(=O)N1CCOCC1 26171409 XNASJHHUIDOXCR-INIZCTEOSA-N 467.982 3.530 0 1 JHAF C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1 45364401 OETMGSJJLMYDNZ-KRWDZBQOSA-N 498.400 3.986 0 1 JHAF O=C(NCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1NCCc1ccccc1 45365181 XRKJPLHJXITHMR-UHFFFAOYSA-N 458.610 3.959 0 1 JHAF O=C(NC1C2CC3CC(C2)CC1C3)[C@@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 66251564 SNNRAXMTVYDROC-BSPBIMSYSA-N 475.463 3.998 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4cccc(N(C)C)c4)ccc3nc2-1 71316727 YOGCASZHLTVCBD-NDEPHWFRSA-N 467.525 3.813 0 1 JHAF COc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1 71319314 RIXPLQXGEZCOTA-UHFFFAOYSA-N 490.608 3.978 0 1 JHAF COC(=O)c1nn(CC2=Cc3cccc(C)c3C(=O)[C@H]2c2ccccc2C)c2ncnc(N)c12 88345746 IVVBDKYZBYDTQR-HXUWFJFHSA-N 453.502 3.876 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C 95679301 CCSGNKOJECXZTG-XMERXJNXSA-N 494.636 3.826 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 95735077 DUJQZBWFZFXOJW-YDIMBITNSA-N 465.594 3.536 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3CCC(O)CC3)CC2)C1 96285132 CSXYJKLZTLIWLY-UHFFFAOYSA-N 469.504 3.983 0 1 JHAF Cc1c(N2CCC[C@H](C)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 116976741 GNGMWMWMWASHSF-SBUREZEXSA-N 468.548 3.581 0 1 JHAF C[C@]1(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 169295182 VCHACMCOZRCESE-SORXNJOFSA-N 494.657 3.953 0 1 JHAF C[C@@H](N1CCc2cc(Br)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169344466 BYYWRVQWRFLDCC-CWTRNNRKSA-N 469.355 3.715 0 1 JHAF Cn1c2c(cc(S(=O)(=O)c3ccccc3)c1=O)CCc1c-2cnn1-c1ccc(Cl)cc1 200022459 YHEDPIVULSUEES-UHFFFAOYSA-N 451.935 3.823 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4c(Cl)ccnc4[nH]3)cccc12 586943809 LKUKXZXSJKXPOC-SFHVURJKSA-N 487.029 3.979 0 1 JHAF CCOc1ccccc1[C@](N)(c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1)C(F)(F)F 587091054 ABWHTRRFTLSYRH-FQEVSTJZSA-N 470.517 3.757 0 1 JHAF COc1cncc2nc(-c3cc(I)ccc3I)[nH]c12 587179297 UJIUMTTZJVKKMV-UHFFFAOYSA-N 477.043 3.843 0 1 JHAF O=C(O)c1nn(Cc2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1I 587185009 HWDOVGXKWRSVNE-UHFFFAOYSA-N 468.198 3.722 0 1 JHAF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1nnnn1C 587762080 XCWHKWYSNPVNSW-GTJPDFRWSA-N 476.350 3.713 0 1 JHAF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1nnnn1C 587762082 XCWHKWYSNPVNSW-QKVFXAPYSA-N 476.350 3.713 0 1 JHAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587769400 NLWHHLJOSRWTSQ-WHEQGISXSA-N 474.330 3.592 0 1 JHAF CS(=O)(=O)Nc1ccc(-c2csc([C@H]3CN(C(=O)OCc4ccccc4)CCO3)n2)cc1 587924233 NMMRDAGCYOJVSC-HXUWFJFHSA-N 473.576 3.892 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@@]1(C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962637789 PEODNGKUVFVHPH-SVZRUFSESA-N 456.461 3.655 0 1 JHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CC(=O)C(F)(F)F)(c2ccc3c(c2)OCCO3)N1 962964769 ZFQSNKPORMLSCP-ZUOKHONESA-N 491.796 3.753 0 1 JHAF CN1C[C@H]2C[C@H]1CN2C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5nc(O)sc5c4)c23)C1 1772571450 VRXJDLLSXRCCLD-VHDGCEQUSA-N 492.630 3.770 0 1 JHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(N4CCCC4)cccc3s1)CCNC2 1857612446 JCMQSUGATLSPOH-UHFFFAOYSA-N 485.679 3.835 0 1 JHAF COc1ccc(N(CCN2CCOCC2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC 1857620021 XDFPEZBTYQZVLW-UHFFFAOYSA-N 482.577 3.876 0 1 JHAF COc1cc([C@@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3CC4)C[C@H]2O)ccc1O 2356460670 FMYMTTJXYQPTJU-BPKZHXITSA-N 476.525 3.595 0 1 JHAF O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 8398349 RCQXLDQDNHSYCK-PPERFNLVSA-N 474.601 3.742 0 3 JHAF Cc1ccc(CN2C(=O)[C@H](CC(C)C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1 36382463 FDRRBQYOWSEGBV-QFIPXVFZSA-N 471.609 3.880 0 3 JHAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 767211 NNNRTUCEZDSUOG-AAIMPIBUSA-N 465.550 3.913 0 1 JHAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 768278 WIWYQDZJWSFQAY-RFLWCCGPSA-N 474.557 3.776 0 1 JHAF COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc5nccnc45)CC3)oc12 13679081 DTQBVMPAFWTCFE-UHFFFAOYSA-N 459.550 3.717 0 1 JHAF COc1ccc(CN2CCc3nc(N4CCN(c5ccc(F)cc5)CC4)ncc3C2)c(OC)c1OC 21262787 ZERLIHBKGZPVDX-UHFFFAOYSA-N 493.583 3.526 0 1 JHAF COc1ccc(CCN2C(=O)N(NS(=O)(=O)Cc3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 45256728 WIWRUENDUNEESK-RUZDIDTESA-N 495.601 3.760 0 1 JHAF CN(C)c1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 58523583 MRVQIUAKKUQTTP-QZNHQXDQSA-N 451.592 3.622 0 1 JHAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1 82142546 RIAFTMYDXIDHGS-UHFFFAOYSA-N 472.457 3.736 0 1 JHAF COc1cc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2CCNC(C)=O)ccc1O 82187814 ACBWZANDNWGUIW-MRXNPFEDSA-N 460.538 3.559 0 1 JHAF O=C(NCCO)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82210051 JYAXOAGUAJFREV-CLJLJLNGSA-N 464.606 3.571 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95680693 SFWDOJMIGHBNHY-UMEGOILYSA-N 497.640 3.619 0 1 JHAF CCCNC(=O)N1CCC2(CC1)CN(C(=O)NC1CCCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868863 GEZOGQYTJMWXBG-JOCHJYFZSA-N 497.640 3.631 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1 95873270 UBQMYOICBCQCLI-GMQQYTKMSA-N 475.633 3.607 0 1 JHAF CNc1ccc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)c(C)n1 103131403 POWYXPOROOZSLV-SFHVURJKSA-N 485.548 3.919 0 1 JHAF COC(=O)[C@@H]1O[C@]23O[C@H]4CC[C@]5(C)C(=CC(=O)O[C@H]5c5ccoc5)[C@H]4C[C@]2(O)CC(C)(C)[C@H]1[C@@H]3C 103175174 KFFUOLHNMXSTRV-LZFCHUOXSA-N 486.561 3.691 0 1 JHAF CCc1nn(Cc2cccc(N3CCC(N)CC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 117885016 MTDIXALCKOOUHU-UHFFFAOYSA-N 494.603 3.870 0 1 JHAF O=C(Nc1n[nH]c2cc(OCCOCc3ccccc3)ccc12)c1ccc(N2CCNCC2)cc1 144347485 BWCSPZNRYMSSKH-UHFFFAOYSA-N 471.561 3.820 0 1 JHAF C/C1=C/[C@@H](C)[C@H](O)C/C=C\CC/C=C\C(=O)O[C@@H]1[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 169290487 SDFJTTHOVRPJCL-BTLYTXRQSA-N 459.583 3.566 0 1 JHAF CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)[C@@H](C)N2CCOCC2)[C@@H]1c1ccccc1 169331987 RZHSMCCXTHYKEM-NNNLEQTPSA-N 466.578 3.589 0 1 JHAF COc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 169707354 KCQXLSRQPMROEP-KRWDZBQOSA-N 488.466 3.701 0 1 JHAF 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COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(=O)O)C2 1857537713 RUXNSSNZUHNNSO-SFHVURJKSA-O 452.914 3.989 0 1 JHAF CP(C)(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C(=O)N3CCOCC3)cc2)nc2[nH]ccc12 1857578759 RNTHIFILWIXOMD-UHFFFAOYSA-N 490.504 3.587 0 1 JHAF O=C(O)c1ccc(COc2ccc(CN3C(=O)CC[C@H]3C(=O)NCc3ccccc3)cc2)cc1 1911585992 HYHMBEPIQBIQLC-DEOSSOPVSA-N 458.514 3.771 0 1 JHAF CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)CCCCO)O3)O1 2356351146 QZYROKFQYJOPDX-WNCULLNHSA-N 486.561 3.648 0 1 JHAF C[C@H](CO)CCC[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356531923 NZZRSRDTGUQSIJ-KMXMOZRMSA-N 450.660 3.562 0 1 JHAF CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1 2356703072 KLMMDOWRUHAJIA-XBMBSWGYSA-N 452.547 3.746 0 1 JHAF COc1ccc(CN2C(=O)[C@H](CC(C)C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1 36382457 HFUQSNIOKVSENJ-QFIPXVFZSA-N 487.608 3.580 0 3 JHAF CC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO 95569109 BXZXZOXSTSUALF-NRFANRHFSA-N 484.478 3.888 0 3 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(F)cc2Cl)C1 4076834 GZOJXNZCBQCTFX-PBEJRMEISA-N 464.324 3.961 0 1 JHAF CC1(C)O[C@@H]2O[C@H](COC(=O)C(c3ccccc3)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 5810342 MOXSXHMCWBNCEC-VBKMGJOCSA-N 454.519 3.758 0 1 JHAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(C(=O)NCC(=O)O)c2)cc1 13474609 VRIFJRKPGQZHJW-UHFFFAOYSA-N 460.490 3.635 0 1 JHAF CN1CCC[C@@H]1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964492 RYNPLYXLRUHYEL-GOSISDBHSA-N 457.596 3.961 0 1 JHAF CC(C)[C@H](C(=O)NCCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15959046 NABXCDFZKCJLHA-LXFBAYGMSA-N 472.589 3.977 0 1 JHAF biogenic C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 20285271 MZILPAQDPCCFKS-NSYGIPOTSA-N 475.570 3.569 0 1 JHAF O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCC(N2CCCCC2)CC1 20378164 OZWPHZSMBSWQGV-UHFFFAOYSA-N 498.631 3.502 0 1 JHAF O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1 28870231 FGGCGPLSTQDAGY-UHFFFAOYSA-N 457.521 3.709 0 1 JHAF Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)co1 29332940 MZHAYCRBGOSXAA-VWLOTQADSA-N 478.574 3.712 0 1 JHAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cccs4)C[C@@H]2C(=O)N3)c(OC)c1 33638902 XDOXTYJBSHBIQW-IIBYNOLFSA-N 491.569 3.788 0 1 JHAF biogenic C[C@H]([C@H]1CS[C@H]([C@@H]2CSC(c3ccccc3O)=N2)N1)C(C)(C)C1=N[C@@](C)(C(=O)O)CS1 59206757 PHMUZYMDFNDBMZ-DRBIGQNLSA-N 479.693 3.936 0 1 JHAF in-vitro COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(C)cc1C(=O)N2C 66079600 NYHLZQOMTUZDHV-UHFFFAOYSA-N 473.581 3.647 0 1 JHAF Cc1ccc([C@@H](O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)cc1 72111243 JHPIOYMPQHSUFC-HSZRJFAPSA-N 474.966 3.703 0 1 JHAF NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12 73294945 MNFPPKGDMSWYSF-HSZRJFAPSA-N 470.430 3.666 0 1 JHAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCC1CCCCC1 82084408 WEZYEZPARZLVDG-GOSISDBHSA-N 479.624 3.842 0 1 JHAF CN(C)CCCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086162 XGNGIOOIIVPIQZ-HXUWFJFHSA-N 471.579 3.603 0 1 JHAF COCCCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc(F)cc1 82136355 NDSXXQZFBUKFTO-UHFFFAOYSA-N 454.502 3.678 0 1 JHAF C[C@H]1C[C@]2(CCN1Cc1ccc(O)c(Cl)c1)CN(C)S(=O)(=O)N2c1cccc(F)c1 95576423 OPALZHQMUWJZMW-YCRPNKLZSA-N 453.967 3.605 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)CC1CC1 95701390 JGNQIWALOVNPJK-KHCICDEESA-N 462.656 3.754 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2OC[C@H](C)NC[C@@H]1C 95868041 XXRTVYZBLVRFRW-DFFLPILJSA-N 476.524 3.702 0 1 JHAF CCC[C@H](Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21)C(C)C 101007757 IVQPKSRFLLILQD-INIZCTEOSA-N 454.552 3.636 0 1 JHAF CN(CCCC/N=c1\c2ccccc2nc2n1CCC2)CCC/N=c1/c2ccccc2nc2n1CCC2 101394336 LENODDIBXRWXAM-QBNZQOSMSA-N 495.675 3.882 0 1 JHAF CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@@H](N)CC2 140436442 SOEMZILKVSBZJJ-GOTSBHOMSA-N 451.032 3.990 0 1 JHAF Cc1ccc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144331152 OTMWFQLEMSULOM-SANMLTNESA-N 477.586 3.866 0 1 JHAF Cc1nc([C@@](C)(NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(N3CC(F)(F)C3)cn2)C2CC2)no1 146283701 MWYNPFGSUFEWGS-YPMLDQLKSA-N 475.418 3.613 0 1 JHAF C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)CCCC/C=C\C=C\[C@@H]1C 169363871 QNCFXSXKMXNDOK-POBOEPDTSA-N 459.583 3.566 0 1 JHAF Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)c2c1c(O)n(-c1ccc(Cl)cc1)c2O 169691123 USKZWWSUMSDQGM-WNSKOXEYSA-N 487.343 3.609 0 1 JHAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](Cc3ccccc3)C2)CC1 261085381 CMNUTMGZWWJSLW-YPAWHYETSA-N 467.639 3.847 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCC(F)(F)C4)ncc3F)C2)cc1 261088256 CYSYCZXNKMQWSA-HNAYVOBHSA-N 463.504 3.706 0 1 JHAF CN(CCNCc1cn(Cc2nc3ccccc3[nH]2)nn1)CCNc1ccnc2cc(Cl)ccc12 299862554 NKDFTTSVWNMXQH-UHFFFAOYSA-N 490.015 3.538 0 1 JHAF COC(=O)[C@H]1CCCN(C(=O)c2cn3c(ccc4c(C(F)(F)F)cc(C(F)(F)F)nc43)n2)C1 473147448 FGJDFMSNHBLPSX-JTQLQIEISA-N 474.361 3.945 0 1 JHAF O=S(=O)(NCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccc(Br)s1 586942880 QHHGBLLQUDVOAQ-UHFFFAOYSA-N 491.261 3.915 0 1 JHAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(F)cc(C(=O)O)c2[nH]1 586956678 SADVMWGJXXOJNV-UHFFFAOYSA-N 467.478 3.827 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c12 587232643 XQYPLYXOTHZEBQ-UHFFFAOYSA-N 471.583 3.777 0 1 JHAF COc1cc2c3c(c1)O[C@](c1cc4ccccc4cc1OC)([C@@H]1CCCN(C=O)C1=O)[C@@H](C2)C3=O 587440677 BPHHNVZQIYBBHW-KZGFNGFISA-N 471.509 3.895 0 1 JHAF Cc1cccc(C(=O)[C@@]2(c3ccc4ncnn4c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587585294 CYNPYFLWCZNXLE-HOFKKMOUSA-N 478.464 3.878 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596563 WIZXKQQTVFZFSF-HFZDXXHNSA-N 480.469 3.838 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cccc(I)c12 587732001 KBHCNRVYTHONPS-QPFGOUBPSA-N 487.110 3.923 0 1 JHAF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1nnnn1C 587759344 KHRSJHPNGJCTSM-QKVFXAPYSA-N 476.350 3.713 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c[nH]c(C(=O)N3CCC[C@H](CO)C3)c2)N1 587793600 RKHQBKFNPNRGEV-ALLJEULLSA-N 464.379 3.559 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587807293 MPPBGQIQTXIARL-GTJPDFRWSA-N 450.304 3.772 0 1 JHAF O=C(Nc1ccc(N2CC[C@H](C(=O)O)CC2=O)cc1)c1cc(Br)c(Br)[nH]1 653837588 CELMKRUETADXJZ-VIFPVBQESA-N 485.132 3.620 0 1 JHAF COc1ccc([C@H]2Oc3ccc(C)cc3C(=O)[C@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)c(OC)c1 962901671 RNVHANQZSIDAKV-BBVXACFBSA-N 477.488 3.962 0 1 JHAF C[C@]1(COc2ccccc2OCC(=O)O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962918455 IWFBAOLTQTZNFP-HFZDXXHNSA-N 479.485 3.541 0 1 JHAF Cc1nnc(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccccc4[nH]3)C[C@H]2C)o1 1772572994 KUHNDVNLBFLPEP-LLVKDONJSA-N 491.499 3.676 0 1 JHAF CC(C)(C)c1cc(COc2ccc(-n3cc(C(=O)NCCNC(=N)N)nn3)cc2)cc(C(C)(C)C)c1 1772579679 ZSZUDRRTIYEBBR-UHFFFAOYSA-N 491.640 3.654 0 1 JHAF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccccc3CO)nn1)CC2 1772606358 ZGWPUZKJHUDYTH-YLJYHZDGSA-N 477.561 3.786 0 1 JHAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@](C)(CO)c1nnc(C(F)(F)F)o1 1772629552 ZFDBWPGBLJZCMP-NRFANRHFSA-N 481.475 3.641 0 1 JHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl 1857580420 RQFQWJJXWZBXTO-UHFFFAOYSA-N 481.877 3.590 0 1 JHAF Fc1ccc(N2CCCn3[nH]c(=N[C@H]4[C@H]5CC[C@@H]4CN(c4ccnc(Cl)c4)C5)nc32)cc1F 1857588292 GKMMOHAZHITCIJ-USGNIVHTSA-N 471.943 3.895 0 1 JHAF CC[C@H](C[C@H](CC=C[C@H](O)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(OCCO)cc1 2356861999 UVWDNQLLKUOCQE-VSDWSMLSSA-N 450.553 3.583 0 1 JHAF COc1cc(C(=O)N2CCC[C@@H](c3cc(C(=O)NCc4ccccc4)no3)C2)cc(OC)c1C 61906812 RTRRNFAGZAXVMV-LJQANCHMSA-N 463.534 3.950 0 3 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 199359979 MQXOCQPCGXEDEX-GOSISDBHSA-N 454.317 3.823 0 3 JHAF COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3cccc(O)c3)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 5616035 YBIPRFWIJQFYKB-XELASAAXSA-N 491.496 3.932 0 1 JHAF 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 17221265 BCOSTXOXKZBHIP-CTNSQQCQSA-N 464.562 3.828 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2 22445308 XHLHZPFSBCZVEA-HOFKKMOUSA-N 473.573 3.786 0 1 JHAF CCN(CC)CC(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 26641136 VVJXJTDTURNURV-UHFFFAOYSA-N 450.366 3.645 0 1 JHAF COc1cc2ncnc(N3C[C@@H](C)N(C(=S)NCc4ccccc4)[C@H](C)C3)c2cc1OC 27520077 IMQKHZLKNHPOGT-IAGOWNOFSA-N 451.596 3.621 0 1 JHAF CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C4CC4)nc3=O)CC2)cc(C(F)(F)F)n1 28569055 YAYWMEPAZGIOAH-UHFFFAOYSA-N 478.563 3.829 0 1 JHAF COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C)CC3)cn2)c(F)c1 34893255 NXUNXYMZIFUQTD-UHFFFAOYSA-N 480.515 3.813 0 1 JHAF C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc(-c2ccccc2)cc1 45255523 PJDVPHPXGQZPSC-ZHRRBRCNSA-N 454.534 3.915 0 1 JHAF COC(=O)[C@@H]1C[C@H]2c3c(cnc4c(-c5ccc(Cl)c(O)c5)c(-c5ccncc5)nn34)C[C@@H]1N2C 58487273 ORPGEMOJGKEZOC-NEWSRXKRSA-N 475.936 3.908 0 1 JHAF CS(=O)(=O)N(CCN1CCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 72182077 SZYCBCZXRQISJY-UHFFFAOYSA-N 498.657 3.722 0 1 JHAF NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCc1cccc(F)c1 82191023 SYVLJXGYGAFOCD-DEOSSOPVSA-N 499.546 3.760 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 82197735 NSRAPLBDCNVQMH-FPEZIWNNSA-N 494.632 3.948 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)CC1CCCCC1 95796396 AJNPJVBVDMNNMW-ZYLNGJIFSA-N 466.626 3.876 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(C(=O)Nc2ccccc2F)CC1 95796456 ATPMKTNAYRSKDB-HSZRJFAPSA-N 494.567 3.787 0 1 JHAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N4CCCCC4)O[C@H](CO)[C@@H]2O3)cc1 95899830 AUBKFHKIQKXYKR-FWSIMYTDSA-N 495.576 3.736 0 1 JHAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(O[C@@H]2CCN(c3ccnc(F)c3)C2)c1 103271349 ULLVSXLCIMTNQM-LJQANCHMSA-N 483.503 3.839 0 1 JHAF O=C(c1ccccc1-c1nnc[nH]1)N1C[C@H]2CN(c3nc4ccccc4nc3C(F)(F)F)C[C@@H]2C1 116824549 NGXTUACSGJKENE-HUUCEWRRSA-N 479.466 3.642 0 1 JHAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 116880705 HQAMJNKOXUQUKS-IQGASKDCSA-N 452.574 3.657 0 1 JHAF NC(=O)n1cc(NC(=O)N2CC[C@@H]3C[C@@]32C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148290433 RIJCWLARNIJFGJ-FATZIPQQSA-N 469.904 3.673 0 1 JHAF CC(C)Oc1ccc(Nc2ncc(C(=O)N(C)CCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F 204095871 PUCFEFHEUCGUMT-UHFFFAOYSA-N 488.947 3.679 0 1 JHAF C[C@@H]1C[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@]6(O)OC(=O)[C@@]5(CC[C@@H]4[C@@]3(C)CC[C@@]2(C)[C@H](O)C1=O)[C@@H](C)[C@@H]6O 255205423 DDSUXOSBBBFBGQ-CKJDAIDLSA-N 488.665 3.844 0 1 JHAF CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C 299877160 GUKLIVPIDQUPNF-ZDXQCDESSA-N 499.677 3.559 0 1 JHAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O 299885923 WHSDCURKMYKNOO-FYDXHCTASA-N 451.475 3.809 0 1 JHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)cc(F)cc3[nH]2)cc1 586946618 NBWRYQACOFHUOU-CYBMUJFWSA-N 454.321 3.589 0 1 JHAF COC(=O)c1cc2[nH]c(-c3sccc3S(=O)(=O)NCc3cccs3)nc2cc1OC 586946890 UXEKMNBXLSGQLK-UHFFFAOYSA-N 463.562 3.627 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586958851 IXRUZHJFIKPQLT-HVETUWLQSA-N 488.635 3.508 0 1 JHAF COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587336097 YDBVZYUJCAIRMG-GPUOULLFSA-N 468.864 3.899 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H]([C@]2(C(F)(F)F)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C(=O)C1 962731977 VKSNGGNWTYONQB-AUSJPIAWSA-N 494.432 3.916 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCC(O)CC2)c(-c2cncnc2)c1 1772581697 GDHWWOPUCCDKQC-UHFFFAOYSA-N 459.428 3.651 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2C[C@@H](C)[C@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1 1772608669 UPXKLCCFIWYQEJ-QOEFQVSFSA-N 486.494 3.983 0 1 JHAF CN[C@@H](C)C(=O)Nc1cc(-c2c(OC)ccc3nccnc23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772646706 YXPUGWDOIYHMPF-ZDUSSCGKSA-N 491.939 3.548 0 1 JHAF C[C@H](O)[C@@H]1CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356729815 MLCCDIGUABIIFB-HEPGCCARSA-N 496.644 3.772 0 1 JHAF COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC4CC4)c2C3=O)cc1OC 36384300 GSGPTEHPTFRLIQ-UHFFFAOYSA-N 463.511 3.640 0 3 JHAF 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 3875514 YNNURTVKPVJVEI-YQKAUVFSSA-N 455.378 3.736 0 1 JHAF CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4205646 AEDLNZRYABFIEC-UNMCSNQZSA-N 490.000 3.916 0 1 JHAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4205653 AEDLNZRYABFIEC-IFMALSPDSA-N 490.000 3.916 0 1 JHAF COc1cc(OC(C)=O)c2c(=O)c(OC)c(-c3cccc(Cl)c3OC(C)=O)oc2c1OC 13385956 DKOKIZNZNNFZOX-UHFFFAOYSA-N 462.838 3.990 0 1 JHAF biogenic COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CCN(Cc3ccc4ncccc4c3)CC2)c1 28525803 DKZLAZLZOMKUAS-UHFFFAOYSA-N 470.577 3.973 0 1 JHAF C[C@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@@H](C)N1 34884948 BKNPWPRZETXJRA-OYRHEFFESA-N 490.627 3.910 0 1 JHAF COc1ccc(N(C(=O)c2ccoc2C)[C@@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 40406459 NQPGFLNTBXFRQJ-IQMFZBJNSA-N 470.497 3.629 0 1 JHAF O=c1nc2n(CCCC(F)(F)F)nc(-c3cccc(C(F)(F)F)c3)nc-2c(=O)n1CC1CC1 49783706 DDAVNVWQXIQFSJ-UHFFFAOYSA-N 473.377 3.738 0 1 JHAF Cc1noc(C)c1CN1[C@H](c2cn(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O 49793025 VLFPTMMXJBTMSK-QHCPKHFHSA-N 451.504 3.625 0 1 JHAF CS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1 66252149 CBFIHQCACGMSHE-UHFFFAOYSA-N 482.402 3.991 0 1 JHAF COc1ccc2oc(C(=O)NCC[C@@H](F)CN3CCN(c4ccccc4OC)CC3)cc2c1 71330202 CSQTYZHHBNDDMS-LJQANCHMSA-N 455.530 3.730 0 1 JHAF CC(=O)c1ccc(Nc2nc3cc(C(=O)NCCC(N)=O)ccc3n2CCc2ccccc2F)cc1 82190859 JBYIIMKBTKEKGS-UHFFFAOYSA-N 487.535 3.970 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)Cc2ccccc2OC)C1 82199444 MIMGPCMJZGEFFE-JWQCQUIFSA-N 482.621 3.782 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1 82218940 XAMBICYKYXVATJ-MYXVVCQYSA-N 478.633 3.939 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cccnc4)nc3n(C)c2=O)c1F 84604269 DZCOPPRDWYYOQH-UHFFFAOYSA-N 486.504 3.564 0 1 JHAF NCCC[C@H](N[C@H](CCc1ccccc1)CNC(=O)Nc1ccccc1)C(=O)NCc1ccccc1 95564702 PDWDFBLIXZBMKI-SXOMAYOGSA-N 487.648 3.823 0 1 JHAF O=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95677370 QIJBHKKZJCMHEO-DNVJHFABSA-N 469.973 3.643 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 95797953 XLNLJXSDULDUPK-YALMDMJRSA-N 471.598 3.584 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)c1 95874563 YWQWKQYTMWGMCK-VJGNERBWSA-N 475.633 3.607 0 1 JHAF O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO 95907135 UXPANLXRCNMZBB-UFYCRDLUSA-N 484.355 3.983 0 1 JHAF Nc1ccc(C(=O)Cn2c(-c3nonc3NC(=O)c3ccccc3F)nc3ccccc32)cc1 96915290 VHRXNDVHJOGQBK-UHFFFAOYSA-N 456.437 3.943 0 1 JHAF N[C@@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1 167953434 XEPSLWWNSUPKPD-QGZVFWFLSA-N 490.614 3.660 0 1 JHAF CC(=O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc([S@@](C)=O)cc3)c2)cc1 169311707 MNFGFFLZNKGFHR-WJOKGBTCSA-N 470.572 3.704 0 1 JHAF COc1cc([C@H]2NC(=O)N=C(C)[C@@H]2C(=O)O)ccc1OCCOc1cccc2ccc(C)nc12 169720055 OPRTUTUVEMXUMG-JTHBVZDNSA-N 463.490 3.936 0 1 JHAF COC12C[C@H]3C[C@@H](CC(COc4cc(F)c(C(=O)NS(C)(=O)=O)cc4C4CC4)(C3)C1)C2 225211763 LUDRNPATUTYETB-XIOXLVNTSA-N 451.560 3.757 0 1 JHAF Cc1ccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)[C@H](CC2CCCC2)CN(O)C=O)nc1 299818750 CGNSBJIQWPCSMF-CZYKHXBRSA-N 456.587 3.532 0 1 JHAF COc1ccc(/C=C/c2nc3cc(OC)c(OC)cc3c(=O)n2CCCN(C)C)cc1OC 299861156 KPQMMZZCOTWUQS-PKNBQFBNSA-N 453.539 3.553 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(C(N)=O)ccc5[nH]4)[nH]c23)cc1 586952898 JMFXWVSJSMIWIE-UHFFFAOYSA-N 461.503 3.620 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2c1 587042852 NNGVCPVAQPGGDY-GOSISDBHSA-N 465.000 3.902 0 1 JHAF COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1C[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587453590 PETJUYJURUXSAF-SAWLCTMNSA-N 496.471 3.682 0 1 JHAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587500075 LMDJBNFMBNOYOW-DEOSSOPVSA-N 452.894 3.889 0 1 JHAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCc1nnnn1C 587582666 MVJQBXHOQQTFEE-DHLKQENFSA-N 474.473 3.596 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(I)cnn2C)N1 587738081 JWVSMWHIBQDXEZ-VXJOIVPMSA-N 464.120 3.724 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)N1 587838722 OLBGGOBVAMPPHH-DKHKJHLUSA-N 472.351 3.560 0 1 JHAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ncccn4)cc32)c1C 653682399 TYVFEWXKZIGIAI-HKWRFOASSA-N 458.566 3.653 0 1 JHAF Cn1cc(-c2ccc3nc(NC(=O)c4cnc(C(F)(F)F)nc4)cn3n2)c(-c2ccc(F)cc2)n1 1772588859 NNTQIPLVGISCBT-UHFFFAOYSA-N 482.401 3.997 0 1 JHAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(C(F)(F)F)ccc1-n1nccn1 1772589038 ZNIXSLVEKJTFEB-KBPBESRZSA-N 485.392 3.858 0 1 JHAF Nc1ncc(C2CCS(=O)(=O)CC2)cc1-c1ccc2c(c1)OCCN(Cc1ccccc1)C2=O 1772590113 QHMMXOTYXVCHFQ-UHFFFAOYSA-N 477.586 3.658 0 1 JHAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3C[C@@H]4[C@H](C3)[C@H]3CC[C@]4(C)O3)c2cn1)c1ccc(F)cc1 1772654699 KECRTWMELGSUHM-KXNJFWBSSA-N 494.571 3.734 0 1 JHAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@H](c4cc(OC)c(OC)c(OC)c4)C3)cc2)ccn1 1857641139 LENMHIMQOFCUHS-FQEVSTJZSA-N 462.506 3.698 0 1 JHAF FC(F)(F)COc1cccn2[nH]c(=N[C@H]3[C@H]4CC[C@@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12 1911575510 VHCFIFNXNHPLHF-FVCICTRLSA-N 486.420 3.833 0 1 JHAF COC(=O)C[C@@H]1C(=O)[C@H](C)CC[C@]2(C)OC(=O)C(OC)=C(C(C)C)[C@@H]2CC=C(C)[C@@H]1OC(C)=O 2356322720 AGENWZPQZJGIGC-GHPUDNJXSA-N 478.582 3.921 0 1 JHAF CC(=O)O[C@@H]1C=C[C@H](C)C(=O)[C@H](C)CC=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231 2356445731 LUBWRLOYGODWRL-WRHSQFPFSA-N 491.628 3.946 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@](C)(OC(=O)C(C)=CC)[C@@H]12 2356490283 CIGVAAVYJJZUMZ-ZYOMHKTOSA-N 488.577 3.838 0 1 JHAF Cc1c(C(=O)NCc2ccccc2C(F)(F)F)sc(=O)n1Cc1ccc2c(c1)OCO2 61906054 FCCSGWDCTUMRHR-UHFFFAOYSA-N 450.438 3.944 0 3 JHAF COc1ccc(CCNC(=O)[C@@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)cc1OC 8605116 BCXLFLWENWROMT-GOSISDBHSA-N 474.561 3.648 0 1 JHAF CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O 11687503 ATGOOVTXNDYCBK-FGZHOGPDSA-N 497.567 3.719 0 1 JHAF in-vitro COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CC4)CC(=O)N23)ccc1OC(C)C 15955011 HXNLIXSCBNHMLQ-RLWLMLJZSA-N 459.546 3.811 0 1 JHAF biogenic CN1CCN([C@@H](CN2CCN(C[C@H]3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 22928101 RKRDSFKNCKUCBZ-SQHAQQRYSA-N 481.084 3.691 0 1 JHAF CC(C)NC(=O)N(CCN1CCN(C(=O)COc2ccc(Cl)cc2)CC1)Cc1ccc(F)cc1 29043172 DLUKTDSENGHLQD-UHFFFAOYSA-N 491.007 3.622 0 1 JHAF 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JHAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3cccs3)ccnc12 33820015 FIUKFSYPIVBHTE-MRXNPFEDSA-N 458.543 3.847 0 1 JHAF COc1cc(C2=NN(C(=O)COc3ccccc3)[C@H](c3ccc(O)cc3)C2)c(C)cc1OCC(=O)O 34867453 ZDSFQLCSZSPUQO-QHCPKHFHSA-N 490.512 3.929 0 1 JHAF O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21)c1ccccc1 36153355 BCHRVCDBKIFELQ-UEQSERJNSA-N 476.573 3.621 0 1 JHAF CC(C)(C)CC(=O)N1CC[C@H](CC(=O)O)[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 50806720 CAZVVCZBZBBFDU-UXHICEINSA-N 484.641 3.732 0 1 JHAF biogenic COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)NCCOc1ccccc1)C2=O 66129031 COBKNEBDXZJLFE-JWQCQUIFSA-N 477.469 3.914 0 1 JHAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@H](c1ccccc1)CN2)c1ccncc1 82210329 BOVIXTSJWKAELM-DEOSSOPVSA-N 489.535 3.874 0 1 JHAF COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(-c4nnc(C)o4)cc2)C3)cc1 84671336 RFHKLBUHNHHKDG-UHFFFAOYSA-N 462.550 3.557 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC1CC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95687281 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CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c1 104199969 ANWDLMNFSOROLB-UKILVPOCSA-N 485.028 3.584 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104249204 ZTUAXYATAAVHDE-NOZRDPDXSA-N 485.028 3.584 0 1 JHAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 104425201 PSXSQSVJABUEJS-GMKZXUHWSA-N 497.636 3.639 0 1 JHAF COc1ccc(Oc2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)c(OC)c1 143165396 UTMAVNADNBZGJF-UHFFFAOYSA-N 479.514 3.944 0 1 JHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)OC1(CC1)CN3S(C)(=O)=O 143697418 PIDBXHZRDRHTMU-CYBMUJFWSA-N 458.511 3.988 0 1 JHAF CC(=O)O[C@H]1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@@H](OC(C)=O)CC[C@H]2OC(C)=O 145040914 RCUVSKATLBDJQO-MXRFJIIXSA-N 466.486 3.698 0 1 JHAF Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncn3)cc2c1 169703951 KKGIOTGZGPDLRO-UHFFFAOYSA-N 452.474 3.654 0 1 JHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(C[C@@H]2CCCO2)C1=O 201207308 CCGFQTFGMQPCOG-LIWKPHSCSA-N 451.611 3.692 0 1 JHAF COC(=O)C1CCN(C(=O)c2cn3c(ccc4c(C(F)(F)F)cc(C(F)(F)F)nc43)n2)CC1 473161080 ZROMPKHSJBDRAP-UHFFFAOYSA-N 474.361 3.945 0 1 JHAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cccc(S(=O)(=O)N(C)C)c3[nH]1)N2 587031280 MRENJXOBMOIWQF-ZENNRRHLSA-N 477.637 3.940 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c12 587033513 IDQCPCMKUTXFQQ-UHFFFAOYSA-N 462.597 3.835 0 1 JHAF CC1(C)[C@H]2CC[C@]1(CS(N)(=O)=O)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369913 RNHNCCZMJHKUPK-LLUPRIMMSA-N 459.539 3.744 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554445 IBOVNFIFRHZDOK-NLFFAJNJSA-N 484.407 3.983 0 1 JHAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587571715 PBHMVRPLLQXQOI-LVXARBLLSA-N 490.443 3.588 0 1 JHAF COC(=O)c1nnn(-c2c(-c3ccc(OC)cc3)[nH]c3c(C)cc(Cl)cc23)c1C(=O)OC 587627391 UMEFVUHIEWHYMP-UHFFFAOYSA-N 454.870 3.959 0 1 JHAF COc1ccc(N2C[C@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)CC2=O)cc1 587661560 QIDZCXDLNYAAJJ-QGZVFWFLSA-N 457.461 3.905 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCC(=O)NC[C@@H]2CCCO2)N1 587741589 HTSOVYBXRMMXJL-KKAKJJSRSA-N 477.374 3.886 0 1 JHAF COc1cc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c(Cl)cc1OCC(N)=O 962949989 DCRGRXWHSDIRMQ-OAQYLSRUSA-N 484.902 3.972 0 1 JHAF Cc1ccc2c(c1N)[C@]1(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)c1ccccc1C2=O 962967821 CBYYELXWWQYOCJ-OSPHWJPCSA-N 454.860 3.944 0 1 JHAF COc1cc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc1OC(F)F 963511723 UXLAUMOLEYJAAZ-LHSJRXKWSA-N 489.393 3.675 0 1 JHAF CCOC(=O)c1cccc([C@]2(c3ccc(Cl)nc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963513277 ZZINFNDFRAGGEP-NBGIEHNGSA-N 466.921 3.817 0 1 JHAF O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=Nc4cncs4)c3c2)cc1)N1CCOCC1 1772593031 ADNXHGNBMCQUDC-UHFFFAOYSA-N 452.561 3.545 0 1 JHAF Cc1cc(N2CCN(CC(C)(C)O)C[C@@H]2C)ccc1N1CCN(Cc2ccccc2)[C@H](C)C1 199272107 FYCVFJFLHAOSPV-RPWUZVMVSA-N 450.671 3.987 0 3 JHAF O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 4174190 RZWPDGOJWSSZKG-UHFFFAOYSA-N 467.341 3.574 0 1 JHAF COc1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc(OC)c1 6328177 FWEGMELHERZIEX-NSHDSACASA-N 469.357 3.565 0 1 JHAF Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 13493005 CBFLLWSFCPBXDU-UHFFFAOYSA-N 487.583 3.770 0 1 JHAF CC(C)c1ccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 16042826 SJSFEKLGSJHLFZ-LJFZDNNRSA-N 450.583 3.764 0 1 JHAF biogenic O=S(=O)(c1ccc(-c2cc(C(F)(F)F)no2)s1)N(CCN1CCOCC1)Cc1ccco1 20581227 YTJUSWSVEMJEGN-UHFFFAOYSA-N 491.513 3.538 0 1 JHAF CCCc1cc(=O)oc2cc(OCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)ccc12 24985070 SAKKCIKOSJZHCJ-HXUWFJFHSA-N 455.532 3.627 0 1 JHAF biogenic CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]3[C@@H](C)[C@@H](O)O[C@@]3(O)C=C12 26402172 VUBFFVCJUJKTKT-RREFSRQJSA-N 450.572 3.791 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(=O)c4ccc(F)cc4)C[C@@H]4[C@H](C2)N(CC2CC2)CC[C@]341 28094852 WJPMPBXHYJGSEC-MLBOOXCUSA-N 461.533 3.962 0 1 JHAF CCCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)n1C(C)C 34271718 DUFOKWCEEIPFDG-UHFFFAOYSA-N 458.588 3.542 0 1 JHAF C[C@@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F 40421238 OTZXRISPQCJEIY-VVVCHXIZSA-N 459.877 3.884 0 1 JHAF COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2 40865155 MUCIWJFQZDAZJT-UHFFFAOYSA-N 483.576 3.855 0 1 JHAF O=C1COc2cc(Cl)c(CNC3CCN(CCc4ccnc5c(F)cc(F)cc45)CC3)nc2N1 45167257 UQEWAHTXYDCLNJ-UHFFFAOYSA-N 487.938 3.689 0 1 JHAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ncc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 45303170 IPSDVNHSWVWWKS-DFBJGRDBSA-N 464.529 3.986 0 1 JHAF COc1ccc(-c2cc(C(=O)NC3CCCCCCC3)no2)cc1S(=O)(=O)N1CCCC1 71928040 BNYIBLVBICEHIH-UHFFFAOYSA-N 461.584 3.977 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C 95689666 CIVNAWRIQAGZDO-NXMSCROESA-N 482.581 3.683 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C 95692568 OTFQVXLKCTXKNS-IMWIBFENSA-N 481.593 3.682 0 1 JHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95795334 UMFBOOTUKJSJFJ-LSQMVHIFSA-N 463.484 3.835 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCCCC1)O2 95861824 VJBUGJFZXIHAGL-DFIYOIEZSA-N 488.673 3.949 0 1 JHAF CCOC(=O)C(C(=O)OCC)c1cc(CNS(=O)(=O)c2ccc(C)cc2C)c2ccccc2n1 95872280 UEFBJTZJMMFJCK-UHFFFAOYSA-N 484.574 3.540 0 1 JHAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCCCC1 95885993 AJJNFICSFRNOLM-HBMTYJCASA-N 494.632 3.991 0 1 JHAF C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(S(=O)(=O)NCCO)cc4)n[nH]c2-3)CC1 101115312 DLXGCULREGKUFC-UEDWGHLCSA-N 480.634 3.587 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CC[C@H](C2)N3c2ncc3ccc(F)cc3n2)c1 101352708 LYSXRGSKWCNKHT-WOJBJXKFSA-N 457.513 3.542 0 1 JHAF O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1 103256377 NUVCPSZAUMDZDL-UHFFFAOYSA-N 456.506 3.665 0 1 JHAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(-c5ncc[nH]5)cc4)c3)ncnc12 114347758 JYUQCOURFHGOMR-UHFFFAOYSA-N 463.501 3.983 0 1 JHAF CC(C)C1CCN(Cc2ccc(COc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)cc2)CC1 118447095 JBPNVVIHWFBAQI-RUZDIDTESA-N 489.616 3.895 0 1 JHAF O=C(CN1CC[C@@H](O)C1)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 145454879 UPALJIAPQUNCHR-DENIHFKCSA-N 465.575 3.685 0 1 JHAF CO[C@]12C=C[C@]3(C[C@@]14CCC(C)(C)[C@H]4O)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5 169304858 ZKAKTJKHXAIHBA-ABBQEBSBSA-N 463.618 3.944 0 1 JHAF O[C@@](CN1CCC(OCc2ccccc2Cl)CC1)(Cn1cncn1)c1ccc(F)cc1F 169323119 YYQAHSCJODMXMB-QHCPKHFHSA-N 462.928 3.779 0 1 JHAF C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(-n4cnnn4)cc3[nH]2)C1=O 205331144 UVLUPJRPXNWMIV-AKJBCIBTSA-N 497.490 3.856 0 1 JHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3OC)cc2[nH]1 230856956 JBZJNOYHEUQFBK-RUZDIDTESA-N 458.474 3.599 0 1 JHAF CCCCCC[C@H](CCCCC[C@H](O)C(N)=O)OC(=O)[C@H]1CC=CN1C(=O)c1ccccc1O 299845663 HDPPSWUQDQXSJU-LSWJPFSZSA-N 474.598 3.799 0 1 JHAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)cc(Cl)c2[nH]1 586938586 WUTCKJFTXWQKOF-AWEZNQCLSA-N 496.825 3.977 0 1 JHAF O=S(=O)(c1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1)N1CCOCC1 587075425 CYXMXYVKASBFKN-UHFFFAOYSA-N 454.939 3.966 0 1 JHAF Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331540 DLMMWNVYYYJTQL-QHCPKHFHSA-N 496.498 3.707 0 1 JHAF COc1cc2c3c(c1)O[C@]1(C(=O)c4c(cc(OC)c(OC)c4O)O[C@@H]1c1ccc(O)cc1)[C@@H](C2)C3=O 587452559 DYOTYTDWPINCQZ-GENHPLMOSA-N 490.464 3.626 0 1 JHAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587547322 LTMHHHXEGBLNHJ-NLFFAJNJSA-N 492.871 3.712 0 1 JHAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587550773 YKTOEHBFAVYDER-CYFREDJKSA-N 478.844 3.624 0 1 JHAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583531 SRZVICQVRSFQKM-VSBXAHMVSA-N 452.507 3.789 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587767062 HYWPHEAETZBCGD-LEXZLQQCSA-N 477.330 3.813 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C2)N1 587769882 OYPSJRPNSGTIDU-RBOBLBHYSA-N 457.340 3.802 0 1 JHAF COC(=O)[C@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587770850 RMYGKVPWLSNEMV-IOSSYPJHSA-N 471.367 3.890 0 1 JHAF COC[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)C1CC1 653878880 ZBPMJTCUOXGGGP-ZDUSSCGKSA-N 488.339 3.796 0 1 JHAF CCOC(=O)CC[C@]1(c2sccc2Br)N[C@H](C(=O)O)Cc2cccc(F)c21 962901895 UOQVSEJXBLZYAW-LIRRHRJNSA-N 456.333 3.836 0 1 JHAF CCOC(=O)C[C@]1(C(OCC)OCC)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963190958 XDYFDIRDGOXGPD-BEFAXECRSA-N 467.868 3.505 0 1 JHAF COc1ccc2c(c1OC)[C@@H](c1cnc(C)nc1N(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963806297 GIHFBOREGLLFMM-XMMPIXPASA-N 499.571 3.707 0 1 JHAF O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5nc(O)ccc45)CC3)cc2N1 1772573985 VJUQIMXHRMEYAS-UHFFFAOYSA-N 462.550 3.512 0 1 JHAF COc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772639853 NABPUEHJGDTPJS-UHFFFAOYSA-N 476.308 3.551 0 1 JHAF CCN(CC)C(=O)/C=C/C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1 1857756065 BVSNNDAVVSNURD-TVXVBNPNSA-N 463.578 3.598 0 1 JHAF COc1cc(C=CC(=O)O[C@H]2C[C@H]3C[C@@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC 2356663643 PLZLLRPGNBZDSI-FNAHDJPLSA-N 481.545 3.730 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)N[C@@]2(CC(C)C)C(=O)OC 36386447 QJSRMTGPQKOOFO-PIXQIBFHSA-N 452.526 3.716 0 3 JHAF COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)c1OC 790851 MVBYKPPWGFBWOF-YADHBBJMSA-N 484.593 3.836 0 1 JHAF NCc1ccccc1NC(=O)CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O 13588651 UXHIDRCQIZSUSM-RUZDIDTESA-N 470.573 3.562 0 1 JHAF COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC 13820617 JPFKUHKRYXOWGK-OAHLLOKOSA-N 467.335 3.705 0 1 JHAF CCCCc1nn(-c2ccccc2N)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832651 KRMMBTBPMGPMDD-UHFFFAOYSA-N 466.549 3.854 0 1 JHAF CC(C)CCNC(=O)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 15970414 QOQLJFAWHPEFKJ-DGWZTRNLSA-N 486.616 3.941 0 1 JHAF biogenic O=C(NCCC1=CCCCC1)[C@@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 16042107 YJBNCAUHIBSSBV-DSNGMDLFSA-N 488.632 3.595 0 1 JHAF biogenic NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCC(F)(F)CC1 26270672 QTCYVAWHPQECQX-APTRMMRNSA-N 496.558 3.649 0 1 JHAF CCC[C@@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)CCN3CCCCC3)[C@H]12 26500588 YUAGXXDKPAMZTA-KYPHJKQUSA-N 497.661 3.633 0 1 JHAF COC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCN(C)C)c3ccccc32)cc1 28570664 QRVULZQESGCSSM-UHFFFAOYSA-N 483.572 3.598 0 1 JHAF O=C(/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCC(F)(F)F 34643880 KHPLRSUXPMMYIQ-VWLOTQADSA-N 496.445 3.945 0 1 JHAF Cc1ccc2ccccc2c1CC(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1 58581897 NQJWHWKBHRZOIX-QFIPXVFZSA-N 463.486 3.573 0 1 JHAF O=c1c2c(COCc3ccccc3)n(Cc3cnccn3)c(=O)cc2[nH]n1-c1ccccc1Cl 64448397 TULJLCAZHLOETP-UHFFFAOYSA-N 473.920 3.689 0 1 JHAF Cc1ccc(CNCC2(F)CCN(C(=O)c3sc(Br)c4c3OCCO4)CC2)nc1 64539903 LTEZDPLUBLEGQQ-UHFFFAOYSA-N 484.391 3.719 0 1 JHAF COc1cc2nc(N3CC[C@@H](NC(=O)c4ccncc4)C3)nc(NCc3ccccc3)c2cc1OC 82119274 ATXOWYCYFKZFEF-HXUWFJFHSA-N 484.560 3.663 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccc(OC)cc1OC 82197713 LAWXRCURJJQBGO-YBAIUSFPSA-N 480.605 3.905 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 82210743 LFROULRMUHOXTG-OCRLJCNLSA-N 472.626 3.895 0 1 JHAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)[C@H](C)CN3)c1 82211426 PFVIWMKIPLZZCX-CYBMUJFWSA-N 461.349 3.972 0 1 JHAF COC[C@@H](C)C1=N[C@@H](c2nc(/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)OC)OC)cs2)CS1 86033435 WYVRIBVBTSLHBZ-RNDMHBOTSA-N 454.614 3.980 0 1 JHAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 95576434 NAELQCOOCWVZJT-ZDUSSCGKSA-N 488.507 3.631 0 1 JHAF Cc1n[nH]cc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C(N)=O 95584603 MKSFONOYLJHPQX-UHFFFAOYSA-N 455.521 3.534 0 1 JHAF O=C(C[C@H]1CC[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95905343 UHIUXPJNALEJNF-ZNZIZOMTSA-N 492.547 3.963 0 1 JHAF Cc1c(Oc2cccnc2C(F)(F)F)ncnc1O[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)C1CC1 103231396 ZBIFPWPJYZVCIM-FICVDOATSA-N 484.500 3.858 0 1 JHAF O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2ccccc2C(=O)O)C1 141958740 NGSCGWJTSVPHKU-UHFFFAOYSA-N 463.317 3.595 0 1 JHAF CS(=O)(=O)Nc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)c1 143488082 UEDYCSRCDNDCLO-UHFFFAOYSA-N 453.524 3.877 0 1 JHAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@](O)(c3ccccc3)CC2)C1 149086222 ZTHPXRKJHZNDEX-WBANQOEISA-N 499.537 3.691 0 1 JHAF CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4cc(F)c(Cl)cc4n3)C2)cc1F 169701461 BTTPLKWZTJDMBV-UHFFFAOYSA-N 466.879 3.982 0 1 JHAF Cc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 221850002 HMKRKNIGUHIIBQ-UHFFFAOYSA-N 477.540 3.607 0 1 JHAF COC(=O)c1cc2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2cc1OC 587169712 IGBDXMYSUYHQJN-OAQYLSRUSA-N 469.494 3.565 0 1 JHAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(CO)cc4[nH]2)cn3C2CC2)C1 587173206 SXGPBSHOHJEMNI-MRXNPFEDSA-N 461.541 3.829 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](Cn1cnc(C(=O)OC)c1C(=O)OC)(c1ccc(F)cc1)CC2=O 587467272 PZBBXZWYPMIGNN-SANMLTNESA-N 496.491 3.814 0 1 JHAF COc1ccc([C@]2(c3ccc(CN4CCN(C)CC4)cc3)c3ccsc3CCN2C(N)=O)cc1 962714710 VLJFOSOINKSNNY-HHHXNRCGSA-N 476.646 3.733 0 1 JHAF Cc1nc2sccn2c1[C@]1(c2ccc(N)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963231371 MFDCZGUJLKHNCP-SQJMNOBHSA-N 455.543 3.725 0 1 JHAF COc1ccc([C@]2(CC(C)(C)C(=O)O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(OC)c1 963232534 OIMSGFUQPLAYGJ-LVXARBLLSA-N 464.518 3.595 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(C[C@@H]2N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963412640 FBPDKQGBBSHDKZ-PLIGCNLOSA-N 497.551 3.984 0 1 JHAF Cn1nnc2cc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc21 963421463 ZFMCTFGKEJHTLG-LADGPHEKSA-N 451.486 3.691 0 1 JHAF COC(=O)c1ccc(COc2ccccc2[C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)o1 963489971 JNASZUHKYDJXBJ-BVZFJXPGSA-N 451.475 3.522 0 1 JHAF Oc1nc(C2CCN([C@H]3CCOC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772607303 XUHJIKDUAXCXKP-MSOLQXFVSA-N 480.638 3.591 0 1 JHAF CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(C)C 1772609258 AHTVZGHNJWEFAC-OAQYLSRUSA-N 480.590 3.724 0 1 JHAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21 1772618962 SKKIKHFBSXYTQB-OAQYLSRUSA-N 457.534 3.967 0 1 JHAF N=C1N[C@@]2(c3cc(-c4cccnc4F)ccc3Oc3c(F)cc([N+]4=CCOCC4)cc32)c2nccn21 1772625009 MDNLWYRQHFOWTO-AREMUKBSSA-N 485.474 3.752 0 1 JHAF O=C(Cc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 1911573589 VBTCNZAJBGNMOQ-UJLGHMMASA-N 478.548 3.932 0 1 JHAF O=C(O)CCCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=C[C@@H](O)COc1cccc(C(F)(F)F)c1 2356331951 WWSWYXNVCBLWNZ-PPQDBTBKSA-N 458.473 3.560 0 1 JHAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)CCC(C)(C)[C@H](O)O4)c3O)NC(=O)[C@H]2OC)cc1 2356662578 XEODWAJPLQOYPN-KQPVPGJTSA-N 483.561 3.531 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@@H](C2=CCNC(N)=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356856709 SCXHXMFSWFGCAM-MHBGZZOHSA-N 460.530 3.641 0 1 JHAF COc1ccc(OC)c(NC(=O)C2=CC3=N[C@H](c4ccc5c(c4)OCO5)C[C@H](C(F)(F)F)N3N2)c1 104007751 JVQQLDNRMRQYQB-VBKZILBWSA-N 490.438 3.550 0 3 JHAF O=C1N(C/C=C/c2cn[nH]c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1 3826079 HYNYUFZPPJMPOB-UTWJFGBXSA-N 486.616 3.515 0 1 JHAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4051893 NNNRTUCEZDSUOG-HARLFGEKSA-N 465.550 3.913 0 1 JHAF CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C 28969805 DVAOZDXOONOKIG-IXMJCKHRSA-N 468.590 3.970 0 1 JHAF Nc1ccccc1NC(=O)c1cc2ccc([C@H](NCCO)C(=O)NCc3ccccc3)cc2s1 28976315 DMXRAAPBIZGHSD-DEOSSOPVSA-N 474.586 3.675 0 1 JHAF COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2 29128113 IKRBNDCVQKJNNL-XMMPIXPASA-N 453.539 3.678 0 1 JHAF N[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 36216180 CYIMRRSMRAJFEA-ZCYQVOJMSA-N 466.541 3.971 0 1 JHAF CC(C)(O)[C@H]1Cc2cc(/C=C3\OC(=O)C(c4ccc5c(c4)C[C@H](C(C)(C)O)O5)=C3O)ccc2O1 38142082 YPXKKOMPEGAWMY-JQOCIHOLSA-N 464.514 3.702 0 1 JHAF in-vitro C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1 43746553 AZTUDTFBUFNIOQ-VVHBXYOFSA-N 470.573 3.591 0 1 JHAF biogenic COc1cccc(CNC(=O)[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(C)C)c1OC 82069997 LTXBPOIHXARNLQ-OAQYLSRUSA-N 451.523 3.738 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 82196620 XSOFRJSLFCUJMD-PUOBMTDHSA-N 480.605 3.905 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)c2cccnc2SC)C1 82200582 UMVSJGAOZRTVQG-GHTZIAJQSA-N 459.587 3.701 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 82208743 IXDNOOAQTNZGRC-XWGVYQGASA-N 497.661 3.833 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 82214412 FQSSPVQSXNAJDU-DOHSNJCGSA-N 496.604 3.524 0 1 JHAF Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO 95675337 PFEWRFQNGBURGF-RJGXRXQPSA-N 476.533 3.793 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C 95679382 FDVAQTVKGLKQFL-XFAGBWLFSA-N 473.614 3.558 0 1 JHAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95679756 SNFNJZCGXQPRKL-OHUGHZGNSA-N 489.657 3.658 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2 95888922 SBSTUTGJGVEBLG-LWSJSWBQSA-N 479.577 3.683 0 1 JHAF CCCCN1C(=O)[C@H]2[C@H](CC)N[C@@]3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)[C@@H]2C1=O 96287206 VAEARAFEYFYBKU-QOAPGFADSA-N 465.981 3.865 0 1 JHAF C[C@H]1CN(C(=O)[C@H]2CN(c3ccncn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 101337957 XTMJGCFAFCZMPD-HCCOPHJMSA-N 492.570 3.977 0 1 JHAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@@H]1C(=O)Nc1cccc2ccccc12)C(C)C 144966369 OIIRWWPXPNYPLG-RIEVBORMSA-N 472.589 3.611 0 1 JHAF 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493.487 3.775 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354916 WCKPSCVWNWFLGY-BVAGGSTKSA-N 464.445 3.927 0 1 JHAF COc1cc2c3c(c1)O[C@](C)([C@H](O)[C@@H](c1ccccc1)[C@H]1C(=O)Oc4ccccc4C1=O)[C@@H](C2)C3=O 587451551 ICKWSETWVXJOAJ-BUXKMIQHSA-N 484.504 3.764 0 1 JHAF CCCc1c(O)ccc2c1O[C@@H]([C@H]1[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]31)CC2=O 587484505 GQXHSEIONPPJBC-PKOBTZCRSA-N 450.487 3.856 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@]1(CO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593603 KMDLFTPZXYIUBX-UKDVSSAZSA-N 453.491 3.893 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587754158 CZGZJRONVWDPHE-JCQPUDPBSA-N 473.342 3.990 0 1 JHAF COC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587810074 WFUPUIBCNMXTMO-VERVWZFWSA-N 482.346 3.955 0 1 JHAF C[C@]1(Cn2c(=O)oc(=O)c3ccccc32)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959114 PTNSMXZGCJBVEV-JOCHJYFZSA-N 460.452 3.540 0 1 JHAF 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O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 4239175 INXUGTOEKCGBCI-UHFFFAOYSA-N 451.889 3.531 0 1 JHAF CCCCCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O 13478327 GRVVUNOLHUPKMI-YOEKFXIASA-N 462.612 3.670 0 1 JHAF COC(=O)c1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl 26155213 LHCOHQUVWQVFLV-UHFFFAOYSA-N 469.928 3.846 0 1 JHAF CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4oncc4C(F)(F)F)CC3)c(F)c2)C(=O)O1 27407647 ZQKJWDQGUHQAHK-HNNXBMFYSA-N 468.407 3.588 0 1 JHAF COc1ccc(S(=O)(=O)N2CCCc3c(Cl)cc(Cl)cc32)cc1N1CCNCC1 27640007 BPIIEZVZIXRCMW-UHFFFAOYSA-N 456.395 3.553 0 1 JHAF NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2 34249422 YNKFKLFVTKMEFQ-UHFFFAOYSA-N 487.903 3.766 0 1 JHAF CN1c2ccccc2C(c2ccccc2F)=NC[C@@H]1CNC(=O)[C@H](N)Cc1c[nH]c2ccccc12 36216014 DAMOODMUQPJMGU-NTKDMRAZSA-N 469.564 3.649 0 1 JHAF Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@@H]32)cc1 36362162 ISMMUGBRJWRKOS-FCGDIQPGSA-N 450.413 3.527 0 1 JHAF biogenic O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)cc2ncn(CCCCN3CCOCC3)c12 38389737 XUPRTACGNDLHQD-UHFFFAOYSA-N 450.370 3.756 0 1 JHAF CCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2cc(Br)ccc12 49785926 NCPLVMOIZFLBOQ-UHFFFAOYSA-N 460.357 3.719 0 1 JHAF CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CN3CCOC3=O)c2)n1 58502136 UAMJQKNTOMGFCG-UHFFFAOYSA-N 490.564 3.882 0 1 JHAF CC[C@H](NC(=O)[C@H](CC1CCCCC1)OC(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1 82065497 SCPOXVMCOGFNIX-RXVVDRJESA-N 471.554 3.713 0 1 JHAF CN1CCC[C@H]1COC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072365 LWJYHYRMGBXKDV-AWEZNQCLSA-N 479.377 3.746 0 1 JHAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82196825 OEHVRUJLFHTZTA-PKTZIBPZSA-N 462.546 3.837 0 1 JHAF CCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1SC 82197354 RRIXSGBJKMOKLY-IFMALSPDSA-N 455.624 3.952 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95730737 DIUXSDCPAZQGFR-DRNXGGFFSA-N 478.655 3.527 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95892728 MPULVBUDJGIXBK-ILZDJORESA-N 492.450 3.813 0 1 JHAF CCCCN1C(=S)N(c2ccccc2Cl)C(=O)C[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC 98085311 WWDWFKZGCMRFPY-ABHMUUKNSA-N 469.003 3.724 0 1 JHAF COc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1OC 101331164 DYYVOWRNXDIYSQ-UHFFFAOYSA-N 452.488 3.528 0 1 JHAF CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]213 105565703 VFEKKHXLJKMKBO-NRFSJRBZSA-N 491.628 3.946 0 1 JHAF COn1c(N[C@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)o1)CC2 113831883 HUYKTNHENPDMFA-GFCCVEGCSA-N 496.873 3.939 0 1 JHAF COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCOCC5)nc4)n[nH]c3c1)C(=O)N2 114157408 ZWOUJAABXJJBDH-IDISGSTGSA-N 467.529 3.848 0 1 JHAF O=S(=O)(NCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1 114601243 MRQHTSWENGWSMD-UHFFFAOYSA-N 452.605 3.550 0 1 JHAF CC1(C)OC[C@H](CNC(=O)COc2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)O1 114800139 ZHSVGGLZOMQPJF-KRWDZBQOSA-N 473.529 3.556 0 1 JHAF COC(=O)[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1 150310926 WPYMGKMEOVWOFZ-CYBMUJFWSA-N 491.882 3.891 0 1 JHAF CN1CCN(CCC(=O)N[C@H]2CC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 169293551 LXESGNWTRDSHAI-NOCAMVGQSA-N 474.693 3.790 0 1 JHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)[C@@H](C)N2CCN(C)CC2)[C@@H]1c1ccccc1 169340981 QKVXBFDTWQMMBU-YVAZPRMJSA-N 479.621 3.504 0 1 JHAF Cc1cc(CN2CCC[C@@H](O)C2)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O 169711406 LOCSNDKIXYUODM-JOCHJYFZSA-N 481.980 3.624 0 1 JHAF CO[C@]12C=C[C@]3(C[C@]14CCC(C)(C)[C@H]4O)[C@@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5 169716262 ZKAKTJKHXAIHBA-SKMMMBFTSA-N 463.618 3.944 0 1 JHAF CC(C)Oc1ccc(Nc2nc(=O)n(CC(C)(C)CN)c(=O)n2Cc2ccc(Cl)cc2)cc1F 200526243 KNTGWOHWZKIFHC-UHFFFAOYSA-N 489.979 3.762 0 1 JHAF CC(C)(c1nc(-c2cc(C(F)(F)F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O 218304423 QYYHJFSIMZHCEP-ZDUSSCGKSA-N 496.511 3.521 0 1 JHAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 231378919 MWUQXYFSBBDRSH-MGPUTAFESA-N 457.481 3.597 0 1 JHAF CC1=C[C@@]2(O)[C@@H]3[C@H](C[C@]24C(=O)N(C)C(=O)[C@@H](c2ccccc2)[C@@H]4[C@@H]1C)[C@]1(O)O[C@@]3(C)C[C@H](C)C[C@@H]1C 255202916 CPCSTQBNIPZIMN-HRSMQGQASA-N 493.644 3.878 0 1 JHAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4ccc(O)c5c4c(c3C[C@H]2CN1C(=O)OC)-c1ccccc1C5=O 586988417 RAAXTGFBCNGNPK-WIEQDCTASA-N 486.524 3.887 0 1 JHAF CN1CCN(c2ccc3nc(CCn4cc(Br)c(C(F)(F)F)n4)[nH]c3c2)CC1 587118530 OPDRKCYXPRMDFE-UHFFFAOYSA-N 457.298 3.535 0 1 JHAF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344970 HZBOCGSMPYZADF-FXSPECFOSA-N 463.461 3.936 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](O)[C@@H](c1ccccc1)[C@H]1C(=O)Oc3ccccc3C1=O)O2 587409630 SBMISHNWQSAWLV-WLSLLGPHSA-N 471.509 3.864 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3CN(C(=O)OC)[C@@H](C(=O)OCC)C[C@@H]3C1)CC2=O 587482736 CKQYFGCRWWFDCX-SEAIYFDSSA-N 459.539 3.869 0 1 JHAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587550778 YKTOEHBFAVYDER-NTKDMRAZSA-N 478.844 3.624 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccccc12 587711679 XURSJJNVYLPQSQ-YPMLDQLKSA-N 474.248 3.886 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)N1 587743240 OACDYMBQHISMRB-SXHVTTPXSA-N 477.374 3.886 0 1 JHAF Cc1ccc(N(C)C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)cc1 618007264 ZQAXTIKMKGRTCY-DEOSSOPVSA-N 463.559 3.562 0 1 JHAF COc1cc(CCc2cc(Nc3ncnc4cc(N5CCOCC5)ccc34)n[nH]2)cc(OC)c1 653850851 XWPFWXQISUCYHZ-UHFFFAOYSA-N 460.538 3.736 0 1 JHAF O=S1(=O)C[C@H]2CN(Cc3ccccc3)C[C@@H](C1)[C@@]21NCCc2cc(-c3ccccc3)ccc21 962657798 DHXMQOBAUKOFGM-YXMKGMTQSA-N 458.627 3.871 0 1 JHAF CCOC(=O)C[C@]1(C2CCN(C(=O)OCc3ccccc3)CC2)NCCc2c(C(=O)O)cccc21 963115593 AKPAMEKLQIVMCK-HHHXNRCGSA-N 480.561 3.728 0 1 JHAF Cc1c(O)ccc2c1[C@@](CSc1nc(O)cc(C(F)(F)F)n1)(C(C)(C)C)N[C@H](C(=O)O)C2 963491837 NYLMEHJMSXJHAC-YUNKPMOVSA-N 471.501 3.848 0 1 JHAF NC(=O)c1cccnc1OC1CC2(CC(N=c3[nH]c4cc(F)c(Br)cc4s3)C2)C1 1857535397 PNRCARHOBGABQS-UHFFFAOYSA-N 477.359 3.916 0 1 JHAF CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC([C@H](O)C(F)(F)F)CC3)cc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c2ccc(F)cc2F)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61903178 TXABEEKZEBTYHQ-VWLOTQADSA-N 484.524 3.670 0 3 JHAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 4229565 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COc1ccccc1-n1c(-c2ccc(F)cc2)cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc12 45334619 YAGDBLVGQCHWPO-UHFFFAOYSA-N 481.487 3.991 0 1 JHAF CCOc1ccc(C(=O)NCCNC(=O)c2cn(Cc3ccccc3)nc2C(F)(F)F)cc1 49069964 SGLMOWCZICJTQK-UHFFFAOYSA-N 460.456 3.509 0 1 JHAF CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1cn(Cc3ccccc3)c3ccccc13)N2 73296696 WXEIKXJEKGVDKE-UHFFFAOYSA-N 480.571 3.622 0 1 JHAF CCCCOC(=O)COC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3OCC)n2)C1 82069690 AIAXHXHCZXVYOH-QGZVFWFLSA-N 474.579 3.948 0 1 JHAF CC(C)(N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1 95557139 IHSHPPXPMICYCP-QHCPKHFHSA-N 453.546 3.907 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C 95680564 AGMTUZSCPAVOMB-DYLHXGEVSA-N 494.636 3.826 0 1 JHAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)[C@H]2N1Cc1ccccc1 95796173 GKAOCSANYLFQCM-ZBVNYNRASA-N 483.612 3.923 0 1 JHAF CCCC(=O)N1CCC2(CC1)CN(Cc1nccs1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868757 YKTIQSQKICUGEJ-HXUWFJFHSA-N 468.623 3.843 0 1 JHAF CCCC(=O)O[C@]1(C)CC[C@H](O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]1C(C)C 96888417 NZZIMSYNSHSKMZ-LAHAHQCCSA-N 468.631 3.772 0 1 JHAF Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)c(-c2ccc(Cn3cncn3)cc2)c1 103244588 AJGNUBQVCIVVPX-UHFFFAOYSA-N 462.531 3.917 0 1 JHAF COc1ccccc1N(C)C(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 103254095 ROOHOSMNPFYMJG-UHFFFAOYSA-N 456.502 3.780 0 1 JHAF CN[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3ccn(C)c3)cc2[C@H]1Cc1cc(F)cc(F)c1 142017887 QBVQYBBXPXKGMD-JWQCQUIFSA-N 489.588 3.521 0 1 JHAF N[C@@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC(F)(F)C1 169706512 HWNZDLXOJIRFFD-NSHDSACASA-N 451.449 3.908 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5ncc6ccncc65)C4)cc23)ccn1 200827656 IWQJZQDKQPYMKC-JIPXPUAJSA-N 481.560 3.782 0 1 JHAF C[C@@]1(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 220553530 QULLJJPMSGZADZ-AYVTZFPOSA-N 470.761 3.599 0 1 JHAF CC(=O)c1ccc(NC[C@H]2C(=O)[C@@]34[C@@H](CC[C@@H]2[C@H]3O)[C@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]4O)cc1 299824120 FVVNVTZLLZHWKG-BPSAKSOLSA-N 467.606 3.650 0 1 JHAF CC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5ccc(CO)cc5Cl)c4c3)cn2)CC1 473092024 ZTABOYRFNXBMEJ-UHFFFAOYSA-N 477.952 3.987 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4c(c3[nH]2)CCCC4)C(C)C)cc1 586937718 MYJNUSUORRKEMP-JOCHJYFZSA-N 454.596 3.753 0 1 JHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(Br)ccnc5[nH]4)nc3n2)cn1 587129441 YZZYDUMCZABAQN-UHFFFAOYSA-N 488.300 3.764 0 1 JHAF CCS(=O)(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238857 GTGJVFXDOOZLTA-TUVUNVSASA-N 463.600 3.912 0 1 JHAF CN(C)/C=C1/CN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583528 SRZVICQVRSFQKM-UZAALTGOSA-N 452.507 3.789 0 1 JHAF CCOC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1ccccc1Br 587649780 ZPDYHXNSEXFRGX-UHFFFAOYSA-N 450.310 3.742 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)nc2)N1 587712241 KAODPEMAWYBZKQ-QGHHPUGFSA-N 481.309 3.824 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)NCC23CCN(C(=O)OC(C)(C)C)CC3)N1 587764046 BOTLJKUEEBVPQY-FATZIPQQSA-N 496.421 3.855 0 1 JHAF COC(=O)[C@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587769572 OCZLCYCWHCWVMZ-VVUGWJFESA-N 471.367 3.890 0 1 JHAF COC(=O)[C@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587770851 RMYGKVPWLSNEMV-NSZCRDCNSA-N 471.367 3.890 0 1 JHAF COC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cc(OC)c(OC)c(OC)c1N 653714242 FVZWWILJTXVBJJ-UHFFFAOYSA-N 463.284 3.556 0 1 JHAF CC(=O)Nc1cccc(C(=O)C[C@@]2(C)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962625537 CTJVENQUPSOQKE-GHTZIAJQSA-N 450.413 3.631 0 1 JHAF CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(c4cc(F)cc5c4C[C@@](C(=O)OCC)(C5)N3C(=O)OC(C)(C)C)[C@H]21 962714210 VOKDUKSFEMSLKO-QRFFHMOPSA-N 473.541 3.891 0 1 JHAF COc1ccc([C@@H]2NN[C@@H](c3c[nH]c4ccccc34)[C@@]23NCCc2nc4ccccn4c23)cc1 962986742 KAVVBASUPRMBTO-KLJDGLGGSA-N 450.546 3.756 0 1 JHAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@]1(C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963137904 HCOFGBIEVGSLDD-WAIKUNEKSA-N 490.582 3.817 0 1 JHAF COc1ccc2c(c1OC)[C@@]1(CCN3Cc4ccccc4N[C@@H]31)N(C(=O)c1ccccc1N)CC2 963154655 LKARQLPNKNQEJC-WUFINQPMSA-N 470.573 3.837 0 1 JHAF CN1Cc2c(C3=CCN(CC(=O)N4CCC[C@H]4CO)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21 1772614858 WUMKFHVFUATEHZ-SFHVURJKSA-N 493.558 3.530 0 1 JHAF NC(=O)c1cccc(NC(=O)[C@@H]2CN(c3ccccc3)CC(=O)N2c2ccc3ccsc3c2)c1 1772638111 DJRCWGUWTAGRGU-QFIPXVFZSA-N 470.554 3.861 0 1 JHAF COCCS(=O)(=O)N1C[C@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@H]2C1 1772646535 CVCMQDMRQOOAHZ-SJORKVTESA-N 482.581 3.630 0 1 JHAF O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccoc2c1 1857558383 ZMHVAOXESZIRMD-XSGLBDKUSA-N 486.568 3.501 0 1 JHAF CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCC2CC2)c1OC 1857583539 FXNUIYODKGAABX-UHFFFAOYSA-N 478.528 3.919 0 1 JHAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc(OC)cc3)o2)[C@H]1NC(C)=O 1857600573 QGBIXAVAMLWWMU-ICDZXHCJSA-N 470.566 3.907 0 1 JHAF CCCSc1nc(Sc2nnnn2-c2ccccc2)c2ncc(=O)n(Cc3cccs3)c2n1 1857639321 JNDAKAVLQFKIHJ-UHFFFAOYSA-N 494.631 3.925 0 1 JHAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2cc(Cl)cc(F)c2F)CC1 1857647969 IAOPZORDFRSPKF-UHFFFAOYSA-N 479.999 3.985 0 1 JHAF C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2356658366 QBRMFMMKSDSQPE-KMVLGAPJSA-N 458.562 3.729 0 1 JHAF CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCC12CC3CC(CC(C3)C1)C2 203472642 GBQVJMFWHMQSBW-OEHZWUKMSA-N 454.611 3.949 0 3 JHAF CC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 771165 DAZNBSLQVGRZIO-BJKOFHAPSA-N 495.595 3.918 0 1 JHAF Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1 13472326 ICVHZJCIDVQQJU-UHFFFAOYSA-N 453.260 3.678 0 1 JHAF COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc5cccc(OC)c5o4)CC3)c2c1 13679076 MVSPKSXZRIYQCT-UHFFFAOYSA-N 478.549 3.923 0 1 JHAF C[C@](CO)(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 13802534 MZHNHIDJANIPQX-HHHXNRCGSA-N 458.610 3.643 0 1 JHAF CC[C@H](C)[C@H](NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](C(=O)OC)[C@H](C)CC)C(=O)OC 26665183 HEYZXACTGMMZTP-VBVDBJQASA-N 496.604 3.989 0 1 JHAF NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3cc(Cl)cc(Cl)c3)c(Cl)c2)c1N 26735325 LMSFBEBHXDKOOP-UHFFFAOYSA-N 459.120 3.852 0 1 JHAF CS(=O)(=O)N(c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1)S(C)(=O)=O 26745180 WERNHHURRIAGLG-UHFFFAOYSA-N 472.632 3.657 0 1 JHAF C[C@@H](COc1ccc2ccnc(N)c2c1)N1Cc2cc(-c3ccccc3S(N)(=O)=O)ccc2C1=O 29402971 PCZFERCTTUMDNK-INIZCTEOSA-N 488.569 3.555 0 1 JHAF NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(NC(=O)Cc4ccccc4)cc3)n2)cc1 35833554 JZLRCEAGJBQFLN-UHFFFAOYSA-N 459.531 3.716 0 1 JHAF CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](N)CC(C)C 40609513 PZZHBZZBAUAQAV-NGSHPTGOSA-N 461.691 3.663 0 1 JHAF CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 43746571 MCQRDRZGJWKBLA-GSLIJJQTSA-N 486.616 3.941 0 1 JHAF biogenic CN(C)CCNc1nc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1 45354126 RWPCWEITVUMUBM-UHFFFAOYSA-N 484.052 3.951 0 1 JHAF CS(=O)(=O)c1ccc(CN2CCCN(CC[C@](O)(c3ccccc3)c3cccc(N)c3)CC2)cc1 58543160 UDSZYSJMYREKTD-NDEPHWFRSA-N 493.673 3.506 0 1 JHAF CSC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66262318 JOWFALBNYGUOMM-GRARQNNCSA-N 467.996 3.533 0 1 JHAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(N(C)C)cc2[C@@H](c2ccccc2)N1 72317901 GTLWRUXMAFQIQC-CLJLJLNGSA-N 487.666 3.732 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)c2cccnc2SC)C1 82198250 AUTMEXAIYTVDAQ-QUCCMNQESA-N 457.596 3.528 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95691999 ZWOJFBYNCHARNU-BSRJHKFKSA-N 460.619 3.577 0 1 JHAF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95866145 UQTYZIRYDBCANX-JGJYRGCJSA-N 456.517 3.807 0 1 JHAF Nc1nc(OCC2CCCCC2)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1 96932473 XYRUUAAJMLNFJT-UHFFFAOYSA-N 450.587 3.572 0 1 JHAF Cc1c(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cnn1-c1ccccc1 100272815 NZEPIQWLNFROOQ-YADHBBJMSA-N 456.527 3.789 0 1 JHAF Cc1c(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1 100284864 NEGDBCUDGQPRJW-ZEQRLZLVSA-N 468.488 3.867 0 1 JHAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCN(c2nc3ccccc3s2)CC1 101017418 WOVCTJSGOJWGMM-UHFFFAOYSA-N 461.547 3.553 0 1 JHAF C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@]12C(=O)Nc1ccccc12 103189697 VAMDUIVNJDHYGF-AYLIAGHASA-N 486.764 3.826 0 1 JHAF CCOC(=O)N1CCN(CC(=O)N2[C@H](c3cccc(F)c3)CC(=O)[C@@H](C)[C@@H]2c2cccc(F)c2)CC1 103218807 VZXNYQWBEWYENS-KXVHNFKESA-N 499.558 3.959 0 1 JHAF CC(C)N1C(=O)[C@@]2(N=C1N)c1cc(Br)ccc1CC21CCC(OC(F)F)CC1 141176841 CDVODTJCICQRJM-DZJIEVIWSA-N 456.331 3.934 0 1 JHAF CCN(c1cc(Cl)cc(C(=O)NCc2c(CN(C)C)cc(C)[nH]c2=O)c1C)C1CCOCC1 219598237 LJQWUZDYMUQTTG-UHFFFAOYSA-N 475.033 3.642 0 1 JHAF CC[C@@H](C)CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1 221385333 LFQMLGQIYUNNLN-LJQANCHMSA-N 488.640 3.751 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c([C@@H](CCSC)NS(=O)(=O)c3ccccc3)nc2c1 586935574 IVVZELOOFPUCDO-OAHLLOKOSA-N 498.424 3.885 0 1 JHAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(C(=N)N)cc3[nH]2)cc1 586948409 IFDKWRPQFUKCNA-UHFFFAOYSA-N 495.561 3.731 0 1 JHAF O=C(O)CCCNS(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586993593 JFLGLVZSJHGPEO-UHFFFAOYSA-N 488.521 3.962 0 1 JHAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cc(I)cnc2[nH]1 587041356 BKCHETFANKJGPE-GFCCVEGCSA-N 456.696 3.871 0 1 JHAF COc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2n1 587173494 XLMFULNYNHUHNK-AWEZNQCLSA-N 462.529 3.740 0 1 JHAF O=C(O)c1nn(Cc2nc3ccc(Oc4ccccc4)cc3[nH]2)cc1I 587186113 RIAFGKRZILOUSZ-UHFFFAOYSA-N 460.231 3.903 0 1 JHAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587231750 PSHRJXJMKXRAJU-NXEZZACHSA-N 460.170 3.519 0 1 JHAF COC(=O)[C@]1(c2nc(N)sc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587376616 PPEMJSIICAWXSQ-VLIAUNLRSA-N 493.310 3.760 0 1 JHAF O=C(O)CC[C@@]1(c2ccc3c(c2)CCC(=O)N3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597696 VQRHLCKXEJTRHF-BVAGGSTKSA-N 459.454 3.999 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCSCC2)nc2ccccn2c1=O 587618714 QBHXMPDGKATUPB-YKSBVNFPSA-N 487.537 3.656 0 1 JHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ncccc1S(=O)(=O)N1CCN(C)CC1 587859861 NPDDIEAQWHDYRR-UHFFFAOYSA-N 496.420 3.576 0 1 JHAF Cc1cccc(N2CCN(C(=O)c3ccc(N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(N)c3)C[C@@H]2C)c1 621433916 PWXXYAXGZLGLHI-ZDXQCDESSA-N 497.643 3.714 0 1 JHAF CC(C)(C)OC(=O)NCCNC(=O)c1cccc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962707272 IHABBWYEPBRTFS-WOJBJXKFSA-N 491.510 3.676 0 1 JHAF COC(=O)COc1ccc2c(c1)OC1(CCCCC1)C[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962901657 KAQAROSFIDEMNB-LVXARBLLSA-N 469.509 3.705 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1c(F)cccc1N1CCOCC1 963149802 QYMORKYKTRBVPF-GAJHUEQPSA-N 477.558 3.629 0 1 JHAF COc1cc2c(cc1OC)[C@@](C)(c1cccc(OCC(=O)O)c1)N(C(=O)c1ccccc1N)CC2 963158784 SLGZJMAPZONFHU-HHHXNRCGSA-N 476.529 3.711 0 1 JHAF CCOC(=O)CCC[C@@]1(c2ccc3c(c2)OCCO3)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963226526 DYJBRVOJRNHKHL-CUNXSJBXSA-N 476.529 3.582 0 1 JHAF Cc1ccc(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-c3ncccn3)ccc2F)c(-n2nccn2)c1 1772602149 HYSRABRBUHZYQJ-WIYYLYMNSA-N 472.524 3.644 0 1 JHAF O=C1N(Cc2nc3cc(I)ccc3n2CCCCO)c2ccccc2C12CC2 1857633419 KRIALDYQRFDWRH-UHFFFAOYSA-N 487.341 3.992 0 1 JHAF O[C@@H]1CC[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNCC1CCCCC1 2356346024 HFHGVFVXYOAEGB-BIYCFNCWSA-N 482.669 3.618 0 1 JHAF Cc1nc(C=C(CO)[C@@H]2CC=CCCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1 2356443639 RPXWIALRKLAACL-BFWSBGTASA-N 493.666 3.849 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2)cc1 4038246 LXKDMSQAESPNTB-RSXGOPAZSA-N 464.610 3.845 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)NCCOCCO)cc1 4039588 FGIVFOFOTNAFJH-AHKZPQOWSA-N 473.573 3.637 0 1 JHAF Cc1ccc(-n2nc(C(=O)NCCN3CCc4ccccc4C3)c3c4ccccc4n(C)c3c2=O)cc1 9682162 JFKYWNMVHQCABJ-UHFFFAOYSA-N 491.595 3.974 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C=O)cc4)cc3)cc2n(CCC)c1=O 13678754 VXGGLXCOAJWAPF-UHFFFAOYSA-N 488.544 3.808 0 1 JHAF CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1 19499616 BUHIYDXAHHIEOH-XMMPIXPASA-N 471.609 3.880 0 1 JHAF O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(N2CCOCC2)cc1Cl 28571770 JVDCENROCNHWMA-XMMPIXPASA-N 474.948 3.722 0 1 JHAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nncn1CCc1c[nH]c2ccccc12 28636260 FIIGFCHOLCYSCT-HSZRJFAPSA-N 455.566 3.621 0 1 JHAF O=C(Nc1ccc(F)cc1)[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 32745099 YHKKHZPCJLLXDH-QHCPKHFHSA-N 470.522 3.605 0 1 JHAF C[C@@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)[C@@]3(C)C=CC(C)(C)[C@@H](O)CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1O 38660831 VPZJZJOMKFIJRS-AXHPPZLMSA-N 482.617 3.692 0 1 JHAF C[C@H](CN1CCN(c2ncccn2)CC1)N1Cc2c(c(-c3ccccc3)nn2-c2ccc(F)cc2)C1=O 45387046 FAOGRUYOQUPYRC-HXUWFJFHSA-N 497.578 3.635 0 1 JHAF CCNC(=O)Nc1sc2ccc(C)cc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)C)CC2)CC1 66074471 PCYZAYZQCCSRII-UHFFFAOYSA-N 499.681 3.756 0 1 JHAF C=C1N(CC(=O)c2ccccc2)C(=O)c2c(nc([C@H]3CC[C@H]4NCC[C@@H]34)n2CC=C(C)C)N1C 72190108 PBLJWGCWKPKYPH-FDFHNCONSA-N 459.594 3.951 0 1 JHAF investigational CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(CCCOC)CC2)cc1 73168070 RKKSQATZLHJSAR-HHHXNRCGSA-N 492.664 3.871 0 1 JHAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H]2CCCC[C@H]2N3)c1 82205801 SGANCCJAUHTDSF-NHCUHLMSSA-N 450.514 3.727 0 1 JHAF CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1N 84596767 VTLNGZKHOLXDFI-VXKWHMMOSA-N 494.558 3.669 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95730210 OMYMLLFRSOYQNA-YOKYMXPXSA-N 476.614 3.759 0 1 JHAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95730860 DIUXSDCPAZQGFR-XPKHAYSGSA-N 478.655 3.527 0 1 JHAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O 96937322 XOGCDZNQHQHLMG-IGEMGIOYSA-N 481.545 3.549 0 1 JHAF O=C1[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 101634705 VZDOCESJVVNKNX-MJVYMRHDSA-N 461.568 3.509 0 1 JHAF CCc1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=O)NCc4ccccc4)cc3)C(=O)CC2)cc1 103206681 ZSXASMMOMFRZRW-UHFFFAOYSA-N 490.585 3.968 0 1 JHAF N[C@](CO)(CCc1ccc(Oc2ccc(Cc3ccc(F)cc3)cc2)cc1)COP(=O)(O)O 103301448 FIFGRELOBFINTE-DEOSSOPVSA-N 475.453 3.941 0 1 JHAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104266416 CTCUFLPRADQCKB-RPBOFIJWSA-N 458.647 3.853 0 1 JHAF NC(=O)c1cc(-c2cccc(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCO[C@H](CO)C3)cc12 113206717 KEHYCOVPDQYNGF-SFHVURJKSA-N 463.921 3.574 0 1 JHAF O=C(c1c(F)ccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12 115198559 FUQUJGTTWIMJGV-UHFFFAOYSA-N 450.373 3.546 0 1 JHAF O=S(=O)(NCC1CC1)c1ccc(Nc2ccc(N3CCOCC3)cc2)cc1C(F)(F)F 144672966 MDDNZOKBKQOTRW-UHFFFAOYSA-N 455.502 3.974 0 1 JHAF CO[C@@H](C)CNC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 210693394 MNBKVDLCSYJGRU-INIZCTEOSA-N 478.515 3.716 0 1 JHAF O=C1N[C@@H]2N[C@@H](SCc3ccc(Br)cc3)NC[C@H]2C(=O)N1c1ccc(Cl)cc1 212403971 DTZNQBDMTBJXSN-RYRKJORJSA-N 481.803 3.511 0 1 JHAF O=C(/C=C/c1cc(Br)cc(Br)c1)NC(=S)NNC(=O)c1ccccc1 217491043 YGXIBGOURBADEJ-VOTSOKGWSA-N 483.185 3.561 0 1 JHAF C=C(N)NCCC(=O)N[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1 261098846 FXXYFMCSKFAZQV-ULKKMRMTSA-N 476.665 3.661 0 1 JHAF C[C@@](O)(Cc1cn(CC(=O)c2ccc(F)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 299824726 BRGVWZPPDMOKID-RUZDIDTESA-N 479.533 3.583 0 1 JHAF NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc3ncoc3c2)c1 473112038 CIWNFQPNXJIDCU-UHFFFAOYSA-N 493.479 3.582 0 1 JHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(S)nc(S)nc2[nH]1 587140412 GNLFINTZBQMDKB-LLVKDONJSA-N 461.997 3.789 0 1 JHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2nc(Br)c[nH]c-2n1 587141756 WESMVFKPPOALCP-GFCCVEGCSA-N 476.759 3.925 0 1 JHAF O=C1c2ccc(O)cc2O[C@]2(C=C(CN3CCCCCC3)OCC2=O)[C@@H]1c1ccc(F)cc1 587337949 BUDVYIWNESXTOR-RSXGOPAZSA-N 451.494 3.988 0 1 JHAF CCCc1c(O)ccc2c1O[C@H]([C@H]1[C@H](OC(=O)c3ccccc3)C[C@@H]3OC(=O)C[C@@H]31)CC2=O 587484514 GQXHSEIONPPJBC-PRWKWXBKSA-N 450.487 3.856 0 1 JHAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C[C@]32Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587606968 KHPQYXAXJQCBBY-LKAMTWQESA-N 477.538 3.742 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccnn3C(F)F)c(=O)c3ccccc23)c(O)c1 587667548 OFHHHNJJWLLTFY-UHFFFAOYSA-N 453.449 3.895 0 1 JHAF Cc1cccc(C(=O)[C@]2(c3ccc4ncnn4c3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587794614 NJODRTYDFBGYKP-QKFKETGDSA-N 480.341 3.995 0 1 JHAF COc1c(OCCCCN2CCN(C)CC2)cc(O)c2c(=O)cc(-c3cccc(F)c3)oc12 1857639320 IKMAZWGMCPSSSD-UHFFFAOYSA-N 456.514 3.720 0 1 JHAF COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2OCc2cn(C[C@@H](C)O)nn2)n1 1857764462 CIRZCGJKHAGDMU-OAHLLOKOSA-N 457.490 3.721 0 1 JHAF 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 2356306616 OQVHXRSFXFNVKK-FVMFHMFRSA-N 492.664 3.736 0 1 JHAF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](O)CCC[C@H](C)CC=C[C@@H]3[C@H]1O 2356424685 SEJHGGVKMSZDDH-CZRFGPDFSA-N 479.617 3.636 0 1 JHAF C[C@@H]1CN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]2(C1)C(=O)N4C 2356717506 UCHMXMCBFDOYNC-IQLOJPLRSA-N 477.605 3.681 0 1 JHAF C[C@H](O)C(=O)OC[C@]12CC[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]43C)[C@@H]1C[C@@H](C1=CC(=O)O[C@H]1O)O2 2356783959 MUMOTAPURYGRPC-FFYYEUIHSA-N 490.637 3.899 0 1 JHAF Cc1ccc(S(=O)(=O)c2cc(C)cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2C)cc1 6198778 VUONIWZYCHRGQL-UHFFFAOYSA-N 459.545 3.944 0 3 JHAF Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c12 8582666 HJEBPRVKGJEECP-RDPSFJRHSA-N 456.550 3.544 0 3 JHAF CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)c1 61929682 BJCSIBFOTWIICX-UHFFFAOYSA-N 468.513 3.912 0 3 JHAF COc1ccc(-n2nnnc2[C@H]2c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1 95567668 LTNVPLGLJNAIQB-AREMUKBSSA-N 480.572 3.881 0 3 JHAF COc1ccc2[nH]c3c(c2c1)CCN[C@]31C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccccc21 203473222 JYCVWJFYSAYFNI-LJAQVGFWSA-N 490.567 3.752 0 3 JHAF COc1cc(CC[C@H](C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)OC(C)=O)ccc1O 13377895 DRDZHMFYPWLHJH-NHCUHLMSSA-N 460.523 3.934 0 1 JHAF biogenic COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccc(N)cc3c1=O)CC2 13438329 OMIPYLXEHUBELO-UHFFFAOYSA-N 499.615 3.787 0 1 JHAF CCCN(Cc1ccc(CN2CCN(c3ccccc3OC)CC2)n1C)S(=O)(=O)c1ccccc1 13743861 GCTPTAYMTYWDAX-UHFFFAOYSA-N 496.677 3.957 0 1 JHAF CCc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 13801179 AIOYXDSLGYJJDT-UHFFFAOYSA-N 469.611 3.628 0 1 JHAF CC(C)(C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cc[n+]([O-])cc1 27993187 CUKMHZPBCAGUGH-VWLOTQADSA-N 477.008 3.678 0 1 JHAF O=C(N[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccccc1)c1ccc(Cl)s1 28376462 MVQLNLQIJAXVKK-OAQYLSRUSA-N 469.950 3.875 0 1 JHAF O=C1CSc2ccc(C(=O)N[C@@H]3CCc4nn(-c5cccc6cccnc56)cc4C3)cc2N1 28817394 HZONBCGKGBGSJO-GOSISDBHSA-N 455.543 3.752 0 1 JHAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NS(=O)(=O)c4cccs4)[C@H]2C(=O)N3)cc1 33935513 UQGQEDDEHMYBFU-CTNGQTDRSA-N 499.639 3.651 0 1 JHAF biogenic NC(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 34013707 NRSWDNMMJZYTGV-UHFFFAOYSA-N 458.497 3.962 0 1 JHAF C[S@@](=O)c1ccc(-c2nc(-c3cccc(NS(C)(=O)=O)c3)c(-c3ccncc3)[nH]2)cc1 40631714 GTHHJTYXQHZWRY-PMERELPUSA-N 452.561 3.915 0 1 JHAF Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(N)=O)C(=O)O 40845118 GLERXVBDGBNVBR-SFHVURJKSA-N 468.897 3.504 0 1 JHAF COCCNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1 45506125 VBJUUIXSNUGTKX-UHFFFAOYSA-N 458.300 3.646 0 1 JHAF CCN(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144861 QWRWSGWLFWEOSL-UHFFFAOYSA-N 492.576 3.668 0 1 JHAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c2=O)C[C@@H](C)N3)cc1 82207190 OEHOJTDTACTCCA-CYBMUJFWSA-N 489.359 3.578 0 1 JHAF Cc1cccc2cc(Cn3nc(-c4cnn(C)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12 88346166 XTXJVKSDDRPKHC-UHFFFAOYSA-N 480.507 3.609 0 1 JHAF Cn1nc(CC(=O)Nc2ccc(Br)cc2Br)c2ccccc2c1=O 95598141 KISBDYFKVSRJFF-UHFFFAOYSA-N 451.118 3.640 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1cccnc1 95699632 IHFFRSOEPCPNSF-DFIYOIEZSA-N 485.650 3.550 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95868392 SFWDOJMIGHBNHY-RLSLOFABSA-N 497.640 3.619 0 1 JHAF CCOC(=O)[C@@H]1CS[C@@]2(C(=O)Nc3ccc(Br)cc32)N1C(=O)C1CCCCC1 96908999 BVPJHPRCIYGNSB-JXFKEZNVSA-N 467.385 3.641 0 1 JHAF CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NS(C)(=O)=O)CC4)nc3cc2Cl)CC1 100423420 DGQCODLOOZUGMQ-GGYDESQDSA-N 486.107 3.701 0 1 JHAF Cc1noc(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl 117315663 WCDJIPAXTUMLMF-UHFFFAOYSA-N 482.393 3.871 0 1 JHAF Cc1c(O)ccc2c(OS(C)(=O)=O)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12 169349082 FTFMOZYJVGDDRO-UHFFFAOYSA-N 473.503 3.501 0 1 JHAF C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(Cl)c(Cl)c1)C(F)(F)F)CC2 202121220 JDXNNECSPJJCPZ-QFYYESIMSA-N 478.302 3.947 0 1 JHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)N3CC[C@@H](N)C3)no2)cc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c1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 299832497 HILLLSXYGPWJHL-LBPRGKRZSA-N 461.481 3.983 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299887207 YKYWMNVONDWXSJ-JDKSZYQJSA-N 498.576 3.623 0 1 JHAF Cc1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1C 586943939 KADAVFDYOQIRJG-UHFFFAOYSA-N 460.987 3.791 0 1 JHAF C[C@@H](c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)n1cc(Cl)cn1 587080115 RRWMAPPFZDTVCM-LBPRGKRZSA-N 488.918 3.945 0 1 JHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587140976 LQFOLXQIJVBYQY-KRWDZBQOSA-N 475.951 3.668 0 1 JHAF CN1CCN(c2ccc3nc([C@]4(NC(=O)OC(C)(C)C)[C@H]5CCCO[C@H]5C4(C)C)[nH]c3c2)CC1 587240339 TVXGOWKJAOXPII-CNDUHNDJSA-N 469.630 3.870 0 1 JHAF COc1cc2c3c(c1)O[C@]1(C(=O)c4c(cc(OC)c(OC)c4O)O[C@H]1c1ccc(O)cc1)[C@@H](C2)C3=O 587452558 DYOTYTDWPINCQZ-BLHYWNLJSA-N 490.464 3.626 0 1 JHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)cccc2C(=O)c2cc(C(=O)O)cc(O)c21 587482122 OVFNQACEZWHRCC-AREMUKBSSA-N 460.438 3.908 0 1 JHAF C[C@]1(c2cccc(N3C[C@@H](C(=O)O)CC3=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582155 KIFOWYAKAYWCAP-IGZRORGKSA-N 459.454 3.707 0 1 JHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCN1CCN(C)CC1 587597578 VUVULDGKJLKQEE-LBNVMWSVSA-N 490.556 3.730 0 1 JHAF O=C(n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587657518 YQJAQNNXMPTCCK-VWDFCYPOSA-N 488.498 3.964 0 1 JHAF COc1cccc([C@@H]2Oc3c(ccc(OC)c3OC)C(=O)[C@@]23N[C@H](C(=O)O)Cc2cccc(F)c23)c1 962905426 PPUQETBKJHRNDR-YDOVEJIGSA-N 493.487 3.662 0 1 JHAF COc1ccc(C(=O)O[C@H]2C(C)=C[C@]34C(=O)[C@@H](C=C(C)[C@@H](O)[C@]23O)[C@H]2[C@@H](C[C@H]4C)C2(C)C)cc1 1857768874 CFGCJICEMFPQRE-PBQDKQMHSA-N 466.574 3.716 0 1 JHAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)c4cnccn4)C=C3C)[nH]c2c1 2356286994 VFGWHNWGMKSFFE-ZCNNSNEGSA-N 461.566 3.967 0 1 JHAF O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)[C@H]1COc2ccccc2O1 8677368 AJAYWTWXOCGQGM-RCXJIHSJSA-N 494.588 3.730 0 3 JHAF CNC(=S)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 760221 SEUSUJAXGIRYMV-FGZHOGPDSA-N 494.661 3.694 0 1 JHAF CN1[C@H]2CC[C@@H]1CN(C(=O)N1Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc31)C2 13796245 NKZQORLHBLJGDU-IYBDPMFKSA-N 457.962 3.699 0 1 JHAF CSCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 25200239 OZVLSKPKAOQXFE-QFBILLFUSA-N 477.508 3.777 0 1 JHAF biogenic CCOC(=O)c1cccc(NC(=O)N2CC[C@H](CC(=O)N3CCC(C(=O)OC)CC3)[C@@H](CC)C2)c1 25430047 ODZPWZHPCJOFHO-AZUAARDMSA-N 487.597 3.545 0 1 JHAF biogenic CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCc1ccccc1 27100239 XKHFYMXHVSZNOX-FCHUYYIVSA-N 468.550 3.535 0 1 JHAF Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1 28897264 WIITUDWGVPSKMP-DWXRJYCRSA-N 458.518 3.829 0 1 JHAF NC1=N[C@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OC(F)(F)O3)C2=NCCCN12 45245378 MMUYGEDDWAWBAB-HSZRJFAPSA-N 465.435 3.885 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95701212 CPSWWOQVYUKLHV-XLNZFTOWSA-N 463.578 3.641 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)c1 95874562 YWQWKQYTMWGMCK-OYUWMTPXSA-N 475.633 3.607 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2 95889055 VCCKIFFUKDPPSP-BKULYWANSA-N 497.567 3.507 0 1 JHAF C[C@@]12CC3CC(NC(=O)c4cn(CCN5CCOCC5)c5ccccc5c4=O)(C1)C[C@@](C)(C3)C2 101095358 SODJPVXVSBHQAM-NZFQVNNVSA-N 463.622 3.813 0 1 JHAF COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]2ON1c1ccc(C)cc1 101521062 OZPANXCBIKYZJP-VJBWXMMDSA-N 458.470 3.753 0 1 JHAF COc1cccc(NC(=O)Nc2cc(C(=O)O)ccc2N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 102730995 NHVKQIOKYRRFPB-WMZOPIPTSA-N 474.517 3.823 0 1 JHAF Cn1c2c(c3ccc(-n4ncc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)CNCCC2 115007467 CVZQMBDQIHLINJ-UHFFFAOYSA-N 469.467 3.753 0 1 JHAF O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1 117047946 IWCGRJRLSWGIIP-UHFFFAOYSA-N 497.437 3.812 0 1 JHAF CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1 117111124 DCIXBYVDLILGGW-UHFFFAOYSA-N 493.010 3.780 0 1 JHAF CNCCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 117336918 NWKFACUOXCQDLQ-DEOSSOPVSA-N 492.085 3.556 0 1 JHAF COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3ccn(C(C)C)n3)c2n1 139672293 YHWLSZUFSOTFQF-GOSISDBHSA-N 464.505 3.643 0 1 JHAF N#Cc1nc(C(=O)NC[C@@H](C(=O)O)C2CC2)c(O)c2ccc(Oc3c(F)cccc3F)cc12 146698749 KWBGGTSHDPTZED-OAHLLOKOSA-N 453.401 3.723 0 1 JHAF O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nc2ccc(O)cc2s1 149267803 JLWAPCVOOMQYLJ-HXUWFJFHSA-N 474.542 3.618 0 1 JHAF CN(C)Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N 169704709 LDQGEOUVYHURBX-UHFFFAOYSA-N 484.486 3.786 0 1 JHAF Cc1ccc(-n2nc(C3CCN(C4CCOCC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204753696 TZABKAQGRAAPIR-UHFFFAOYSA-N 485.592 3.834 0 1 JHAF COc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1 211046204 REZLRWDJAZYYMQ-UHFFFAOYSA-N 457.456 3.945 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)c2cccnc2Oc2ccccc2)C1 299878843 JVGAZISYPNOVLD-HFGNEKBZSA-N 483.609 3.797 0 1 JHAF N=C(O)n1cc(NC(=O)N2[C@H](C(=O)N[C@H](CO)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc21 473170617 CMLJVJOGPNWYSA-OBGLBDJTSA-N 499.930 3.619 0 1 JHAF O=C(CCN1CCc2nc(NC3Cc4ccccc4C3)ncc2C1)c1ccc2nc(O)oc2c1 584905236 XQEZVPRVJMIIGM-UHFFFAOYSA-N 455.518 3.534 0 1 JHAF in-vitro O=C1CC=C(c2nc3c(I)cnc(Cl)c3[nH]2)NN1Cc1ccc(F)cc1 587164094 QZBQZTJNMUQCIP-UHFFFAOYSA-N 483.672 3.633 0 1 JHAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962659385 FIOCXXWHOSKSNK-VSGBNLITSA-N 474.557 3.982 0 1 JHAF COc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772576040 QMLWSAOLUIPKCL-UHFFFAOYSA-N 490.335 3.859 0 1 JHAF COC(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)nc2)CC1 1772579743 FYQUCEXWWNQYPV-UHFFFAOYSA-N 458.569 3.546 0 1 JHAF Cn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1 1857584067 SCFLWNGBEZTNIR-OAQYLSRUSA-N 460.925 3.964 0 1 JHAF CCNC(=O)N1CCc2c(Br)c3c(c(OC)c2[C@@H]1c1ccc(OC)c(OC)c1)OCO3 1857646086 ZOSNASPEOCDMDV-SFHVURJKSA-N 493.354 3.881 0 1 JHAF COc1cc([C@H](CC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O 2356434271 JVTAHIRPJFJPRN-ZBFHGGJFSA-N 463.490 3.644 0 1 JHAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)C[C@]3(OC)OC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]1C 2356691924 BKKHGOMZLAUTLY-VFGHGDEBSA-N 476.566 3.529 0 1 JHAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C2)[C@H](C)CC[C@H](C(C)(C)O)[C@]1(C)CCC(=O)O 2356827378 HQAWFRBIUSNFLA-KYFMMTOZSA-N 460.567 3.812 0 1 JHAF COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1 36388531 VOWATXQKDCPZNE-AZUAARDMSA-N 454.498 3.916 0 3 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61925882 PTWPIWYLWLMCSU-AREMUKBSSA-N 462.571 3.705 0 3 JHAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 769559 ZQUGPQNPZNZVLU-BKULYWANSA-N 478.593 3.970 0 1 JHAF Cc1ccc(C)c(NC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)c1 9692474 JNLCGOMVWMOLSI-HXUWFJFHSA-N 452.561 3.966 0 1 JHAF NC(=O)OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 13802540 ZHGLEKXSQXRAFZ-SANMLTNESA-N 487.608 3.572 0 1 JHAF N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cc(Cl)ccc4O)c3O)nc2c1 14956760 QHNWGYJBPWRWJW-CYBMUJFWSA-N 494.891 3.888 0 1 JHAF Nc1nc(SCCN2CCN(Cc3ccccc3Cl)CC2)nc(N)c1Cc1ccccc1O 22941218 PDQOUGMAZKQJHN-UHFFFAOYSA-N 485.057 3.501 0 1 JHAF CC(C)C[C@H]1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC[C@H](C)O)C1=O 28817808 OJHDBBXDBNHARM-BKMJKUGQSA-N 493.648 3.958 0 1 JHAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2csc(-c3ccccc3)n2)c1OC 82072635 SBEMWHNLPUGHDR-IBGZPJMESA-N 451.548 3.748 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 82193912 MGIPDRQPRLECSB-RIZPLVDPSA-N 466.578 3.515 0 1 JHAF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NC[C@H]3CCCO3)n2)cc1OC 82193999 GVMBRJWWXXGMRY-CVEARBPZSA-N 451.614 3.656 0 1 JHAF COc1cc(N2CCC[C@H](O)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1 95552660 QKOFQGZJRYCOHK-IBGZPJMESA-N 451.571 3.960 0 1 JHAF COc1ccc(CN2CC3(CCN(C(C)=O)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc1 95661835 HDPDCALSCQLVED-RUZDIDTESA-N 477.605 3.625 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C 95679381 FDVAQTVKGLKQFL-QZTZHPFYSA-N 473.614 3.558 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95692789 CHKBOEGZXMMFCS-UMEGOILYSA-N 497.640 3.619 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95699710 QSEJYNGOCYTBNI-YZIHRLCOSA-N 499.677 3.940 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)CC1CC1 95709376 CNGAJTGATCBZHJ-XFAGBWLFSA-N 476.614 3.603 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21 95888611 VMEULXLMLPJYSN-FJIJXJHWSA-N 492.576 3.770 0 1 JHAF Cc1ccc(C(=O)n2nc(C(C)(C)C)cc2N)cc1Nc1ncnc2ccc(N3CCOCC3)nc12 96175720 RFRSZKRHJCWLEH-UHFFFAOYSA-N 486.580 3.678 0 1 JHAF O=C1NCC/C=C/CCC[C@@H](C(=O)NCc2ccccc2)C(=O)Cc2c(Cl)c(O)cc(O)c21 103521359 POTAVWZRFSZHOW-XKKXFUJGSA-N 470.953 3.655 0 1 JHAF in-vitro CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104213970 LBMCCDJWCAKOAP-XCZPVHLTSA-N 491.680 3.722 0 1 JHAF N[C@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)COc2ccccc2)cc1 169703303 GJHOCVJIBHITPR-KYPHJKQUSA-N 468.557 3.728 0 1 JHAF CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)n3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1 206891502 NUQAIHQTAYNHDB-DENIHFKCSA-N 478.421 3.653 0 1 JHAF Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3Cc3cccc(O)c3)n(-c3ccccc3)c(=O)c12 208977600 DPJOTFSAEFHGTJ-KRWDZBQOSA-N 467.533 3.635 0 1 JHAF COc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)ncnc2c1 223558148 YCEXVDPBJXUFCT-HNAYVOBHSA-N 468.386 3.747 0 1 JHAF Cc1cc(OC(F)F)cnc1C(=O)Nc1cc(Cl)c(F)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H]32)c1 226089511 CQFCVBSGJPJBFS-CJAGKMTESA-N 472.826 3.934 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 299875446 CZANOXDILKRGTJ-FUPPJEDESA-N 485.625 3.942 0 1 JHAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc4nc(O)[nH]c4cc3[nH]2)CC1 586927258 WEEXAIGPSUALSH-UHFFFAOYSA-N 497.577 3.985 0 1 JHAF CCS(=O)(=O)c1ccc2nc(COc3c(C=O)cc(Br)cc3OC)[nH]c2c1 586980644 ZSGQNKIJCJMNGX-UHFFFAOYSA-N 453.314 3.519 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1 587003641 VVLJYKAKZFFOLQ-UHFFFAOYSA-N 476.400 3.948 0 1 JHAF O=S(=O)(c1ccc2nc(COc3ccccc3C3SCCS3)[nH]c2c1)N1CCOCC1 587042116 AGQRTDIZQKSZND-UHFFFAOYSA-N 477.633 3.641 0 1 JHAF Cc1c(NS(=O)(=O)c2ccc3nc(C(F)(F)C(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587089097 IVQAMPAQPMKNMY-UHFFFAOYSA-N 483.447 3.518 0 1 JHAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587114583 UXEOBVPLMADVHX-MRXNPFEDSA-N 460.500 3.678 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](C)N4)[nH]c2c1 587123750 JOZPVFCIWCYEHN-ZBEGNZNMSA-N 456.494 3.764 0 1 JHAF CCOC(=O)C1CCN(C(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 587347281 UHECYEGLMDCGMV-ZEQKJWHPSA-N 469.509 3.841 0 1 JHAF CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587428896 MZNMHHFKTFVBBW-AZCYMXHYSA-N 496.604 3.834 0 1 JHAF CN(C)CCCNS(=O)(=O)c1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587533199 RDZJPCFNQDXRLB-VWLOTQADSA-N 456.608 3.676 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1ccc(Br)cc1O 587538691 FUWAPIXPPCWDFX-DYESRHJHSA-N 457.232 3.802 0 1 JHAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(N)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582095 NWXINLAIACJKPC-BKMJKUGQSA-N 455.470 3.537 0 1 JHAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(N)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760331 XTAIOSXTDLZFCN-AMXDTQDGSA-N 457.347 3.654 0 1 JHAF Cc1cccc(C(=O)[C@]2(c3ccc4ncnn4c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587799383 YNRONQZSOMYADW-LFVRLGFBSA-N 480.341 3.995 0 1 JHAF COc1cncc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c12 587953330 KHDCGFVTBMNYGX-VXKWHMMOSA-N 489.484 3.792 0 1 JHAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962701683 RPLOCTWUAZJWNS-WMZHIEFXSA-N 497.441 3.608 0 1 JHAF NC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cn1 1857537322 YPQXFUOFKVEOQV-UHFFFAOYSA-N 453.380 3.812 0 1 JHAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccnc(C(F)(F)F)c5)cc4)c12)CCC3 1857541054 CLCHHHNDHQIMGL-UHFFFAOYSA-N 452.440 3.917 0 1 JHAF Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)Nc4cccnc4C)CC3)s2)nc1 1857553495 DXAPNAWHLHNXPW-UHFFFAOYSA-N 489.609 3.598 0 1 JHAF COc1ncc(-c2cc3c(C)[nH]c(=N)nc3s2)cc1NS(=O)(=O)c1ccc(Cl)s1 1857642562 JBLPKNBKTJTXEH-UHFFFAOYSA-N 467.985 3.999 0 1 JHAF C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c(=N)n5)s4)nc4ccccc43)C2)C1 1857755869 XGOJEPJETCHLMD-UHFFFAOYSA-N 499.600 3.959 0 1 JHAF CNc1ccc(C(=O)C[C@H](O)[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C=CC=CC=C[C@H](O)CC(=O)O)cc1 2356328517 WUYVILXSKDFPJZ-JEFXULRZSA-N 473.610 3.826 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C 2356792040 JGIPDQRYFPEIGH-ULWIEWKKSA-N 488.577 3.716 0 1 JHAF CCOC(=O)C1=CC(=CCN2C=CN[C@H]2CC(C)C)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 2356819978 FGWWYQWDNGRNMN-XZOQPEGZSA-N 484.593 3.741 0 1 JHAF COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CC2(CC(=O)O)CCCC2)n(C)n1 2356832355 IAOHZWSBHHTAOT-ONTIZHBOSA-N 494.636 3.815 0 1 JHAF Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1 902338 XVDWYDKXTHMTLN-UHFFFAOYSA-N 472.592 3.869 0 3 JHAF COCCCN1C(=O)[C@H](CC(=O)NCc2cccs2)CC(C(=O)N(C(C)C)C(C)C)=C1C 199363536 UETWDYFBGKKYNM-IBGZPJMESA-N 463.644 3.559 0 3 JHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1 770405 OELHOIXIONPMJT-AHWVRZQESA-N 465.594 3.749 0 1 JHAF C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccn4)CC3)c1)c1ccccc1O2 4111650 HDXJVJPMDBWADI-CUNXSJBXSA-N 469.545 3.814 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1 4208208 QYFZFQWCJSXFGH-RRPUWOKSSA-N 455.942 3.568 0 1 JHAF CCc1nn([C@@H](CC)C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)c(=O)c2cc3oc(C)cc3n12 9848459 QMRAUJUZQQBMDH-LNLFQRSKSA-N 455.603 3.548 0 1 JHAF O=C(Cc1cccc(F)c1)NC1CCN(Cc2cccc(I)c2)CC1 13470640 FMRWDNZELYWSPQ-UHFFFAOYSA-N 452.311 3.754 0 1 JHAF CC(C)OCCNc1ncc(Cl)cc1C(=O)N[C@@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 13685233 KZFHBKZMEAQVDZ-LJQANCHMSA-N 474.989 3.695 0 1 JHAF CCCCOc1ccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 16042536 JYFQUNOZYMFKRD-OHUGHZGNSA-N 480.609 3.819 0 1 JHAF biogenic O=S(=O)(NCCCN1CCN(Cc2ccccc2)CC1)c1ccc2nc(-c3ccccc3)[nH]c2c1 20153344 COXFHNQQQNOUHF-UHFFFAOYSA-N 489.645 3.716 0 1 JHAF O=C1N[C@H](Cc2c[nH]cn2)C(=O)N1C[C@@H](CCN1CCC(c2ccccc2)CC1)c1ccccc1 26834883 DZHBVHZXCWRTLK-AOYPEHQESA-N 471.605 3.926 0 1 JHAF O=C(Nc1ccc(CN2CCNCC2)cc1-c1nc2ccccc2[nH]1)c1cnc2ccccc2n1 40409453 LDIGPCXXSLJKMC-UHFFFAOYSA-N 463.545 3.831 0 1 JHAF COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2nc(NCCN3CCCC3)ncc2C)cc1 45229659 KGMJEGBXAWVMNY-DEOSSOPVSA-N 474.609 3.963 0 1 JHAF Cc1ccc(S(=O)(=O)C(=O)NC2C[C@@H]3CCC[C@H](C2)N3S(=O)(=O)c2ccc(Cl)cc2)cc1 49069166 FAJNHWIBLHMWBI-YQQQUEKLSA-N 497.038 3.906 0 1 JHAF COc1ccc(S(=O)(=O)Nc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1 71316486 HDFPRKJPIMMORW-UHFFFAOYSA-N 455.521 3.521 0 1 JHAF C[C@@]12C(=Cc3c(cnn3-c3ccc(F)cc3)[C@@H]1O)CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O 95559233 DORYFYCTDHJKDW-DMDYGQEQSA-N 465.500 3.844 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688562 KLQKGCQUDAKEQP-QINHECLXSA-N 473.536 3.794 0 1 JHAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)O3)cc1 95702466 NOEIDSLQLOVSTP-YZIHRLCOSA-N 481.637 3.636 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)Nc3ccccc3)cc2CC1=O 95861375 SDJYLABYIVPCPJ-BVFVYWQFSA-N 494.636 3.821 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@H](CO)N3)cc1 95877500 ICWPAVBEBBVIMH-SSEPRJSISA-N 499.567 3.774 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3F)O[C@@H]1CO2 95891691 VKGUAPBVTWYKNL-FRGLQRNOSA-N 483.540 3.974 0 1 JHAF CCO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1ccc(OCC(=O)N2CCCCCC2)c(OC)c1 103342987 RVQMCYQUSMYDIC-JBCNATCCSA-N 461.584 3.673 0 1 JHAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)[C@H](O)CN(CCO)C5)nc32)CC1 144478657 AZVXPGDWKUCGLO-TVTNDZMWSA-N 473.581 3.711 0 1 JHAF Cn1c(=O)n(CC(C)(C)C)c2ccc([C@H]3CCC(C)(C)[C@H](NC(=O)c4cnsn4)C3)nc21 145001249 LGRLTPDQTZIRIY-KBXCAEBGSA-N 456.616 3.725 0 1 JHAF COc1ccc([C@@H]2[C@H](C)C(=O)C[C@@H](c3ccc(Cl)cc3)N2C(=O)CN2CCN(C)CC2)cc1 169352144 MBOTTZDEWBLFFE-LZECLLPCSA-N 470.013 3.816 0 1 JHAF Cc1nc(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)s1 169687237 GSTUANMFNJCNCB-MSOLQXFVSA-N 456.955 3.652 0 1 JHAF O=C1[C@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C[C@@H](O)[C@H]1CC1CC1 195359221 KLXDWDCODDZSIF-UEVCKROQSA-N 462.011 3.770 0 1 JHAF COc1cc(OC)cc(N(CCCN2CC[C@H](N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204156401 CMQBIUKGSMOTTQ-FQEVSTJZSA-N 487.608 3.609 0 1 JHAF NC[C@H](c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219034440 KCMBQENQXWWXDX-LJQANCHMSA-N 461.372 3.994 0 1 JHAF Cc1ccc(Cl)cc1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 221018082 LSFFKYWZBAYYBQ-UHFFFAOYSA-N 463.929 3.844 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3c(F)cc(F)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221417821 KNAPPOHVWFBJPR-IOASZLSFSA-N 469.464 3.730 0 1 JHAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO 254057990 YMIFNYJAQYOIPZ-JFSRDJBNSA-N 494.607 3.703 0 1 JHAF O=C(c1ccccc1)c1ccccc1OC[C@@H](O)CN1CCC(N2C(=O)Cc3ccccc32)CC1 473145441 VFJLUSQFBJYEIR-DEOSSOPVSA-N 470.569 3.711 0 1 JHAF O=S(=O)(NCCc1nc2cccc(F)c2[nH]1)c1cc(Br)ccc1Br 586942034 AKKLREMSVJXCJU-UHFFFAOYSA-N 477.153 3.748 0 1 JHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc5c(cc4[nH]3)OCCO5)cc2)cc1 586944589 NQSHDAJJGHWLCO-UHFFFAOYSA-N 463.515 3.682 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587004787 YIXDZWROFAEGRE-CYBMUJFWSA-N 492.395 3.991 0 1 JHAF N=c1[nH]c2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)nc-2c(Cl)[nH]1 587171718 UWVWWFXPCNENOL-UHFFFAOYSA-N 453.286 3.631 0 1 JHAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OCC(N)=O 587694717 QHLAQUPPGUYFBS-DYBLOJMWSA-N 457.727 3.738 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)N3CCC(O)CC3)cc2)N1 587769343 PAXKMVZVZXKVII-LFVRLGFBSA-N 477.374 3.574 0 1 JHAF Cc1c(O)ccc2c1[C@](Cn1nnc(-c3cccc(C(F)(F)F)c3)n1)(C(C)(C)C)N[C@H](C(=O)O)C2 963474962 XYUVZQGASYCHDJ-GAJHUEQPSA-N 489.498 3.913 0 1 JHAF CCCOc1ccccc1[C@@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963706187 VINATDNSKQYSDC-KYPHJKQUSA-N 474.557 3.678 0 1 JHAF CC(=O)Nc1ncnc(N2CCC[C@H](NC(=O)COc3cccc(Cl)c3)C2)c1-c1ccccc1 1857638345 VCDUNACWYQCZJY-FQEVSTJZSA-N 479.968 3.919 0 1 JHAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(CC(=O)N4CCOCC4)cc3)ncc2Cl)c1 1857656153 AYHDZDGASCFOBP-UHFFFAOYSA-N 492.967 3.565 0 1 JHAF Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3ncccn3)CC2)cc1 1857656330 WWJKGOBAEUUAHZ-UHFFFAOYSA-N 464.620 3.651 0 1 JHAF C=CC(=O)Nc1cccc(Nc2cc3c(N4CCCC4)nc(OCC4CCOCC4)nc3cn2)n1 1857747381 XGXPEGWSTXJWOT-UHFFFAOYSA-N 475.553 3.694 0 1 JHAF O=S(=O)(c1ccc2c(c1)c(Nc1ccc(F)cc1)nn2C1CC1)N1CCC2(CC1)OCCO2 1911584852 SJXNFSPLVUEBDX-UHFFFAOYSA-N 472.542 3.782 0 1 JHAF CCCC=CC=CC[C@@H]1C[C@H](O)[C@@H]2[C@@H]3C(C)=C[C@@H]4C=C[C@H](O)[C@H](O)[C@H]4C(C)=CC=C[C@@H]3C(=O)N21 2356408299 APYNVIXJDXCVNV-PRRXXHAJSA-N 465.634 3.852 0 1 JHAF CN(CCc1ccccc1)[C@@H]1[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)O[C@@H](CO)[C@@H]1O 2356836837 LEGWIJZHGHIXRH-FKWFRFQNSA-N 496.598 3.631 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N1CCOCC1 4154034 AUQBEVXIRPFLOL-IFMALSPDSA-N 489.366 3.807 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 4202155 GQIMYNKWYIVQGJ-ZCYQVOJMSA-N 497.636 3.746 0 1 JHAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@@H](O)c4ccccc4)CC(=O)N32)c1 15953523 AFUUQXZOMDAGHU-INNMJMHTSA-N 481.552 3.595 0 1 JHAF biogenic CCCOCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 26771845 CBLHWPXNJORLJU-ATIYNZHBSA-N 491.588 3.687 0 1 JHAF biogenic CNC(=O)c1ccc(C)c(Nc2nc(OCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1 29048479 HFOOHLGXWPGQDG-UHFFFAOYSA-N 471.565 3.702 0 1 JHAF C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(Br)ccc2n1 33820066 FULSUCQMUMKHIZ-HNNXBMFYSA-N 466.335 3.553 0 1 JHAF CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N(C)CCOC)cc3)sc12 53297417 UCBVQPRPUKKIOI-UHFFFAOYSA-N 484.578 3.648 0 1 JHAF O=S(=O)(c1c(F)cccc1F)N(CCc1ccc(F)cc1)C[C@H](O)COCc1ccccc1 72139677 TUDLUAMUYUNUTB-NRFANRHFSA-N 479.520 3.915 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCCCN2CCCC2)co1 82074463 RXJJCKFXBLMCRM-DEOSSOPVSA-N 490.604 3.567 0 1 JHAF CN1CCC[C@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82081134 SKSQPSVZSALVIJ-LEWJYISDSA-N 464.591 3.865 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)Cc2ccccc2OC)C1 82200461 GWJJKIQYZBYBDL-DHIUTWEWSA-N 456.558 3.522 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CCN(C(=O)NC(C)C)CC1 95665967 QBHIEPXSLZVYFS-JOCHJYFZSA-N 482.625 3.694 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@H](C)CO2 95686920 JCQCFKOORMTWJU-WZOHSFFVSA-N 482.625 3.826 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC(F)(F)F)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688558 KLQKGCQUDAKEQP-YRNRMSPPSA-N 473.536 3.794 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(-c3ccccc3)cc2C1=O 95730295 LKWROLXNVKNHNW-HHJKRLRDSA-N 491.563 3.880 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CCN(C(=O)NC(C)C)CC1 95864590 DXLSNKZXNOUZHK-QHCPKHFHSA-N 490.604 3.818 0 1 JHAF CC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 100644545 IQHFOESFDBWYCM-WWCBEYJPSA-N 486.012 3.677 0 1 JHAF CCCSc1c(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)cnn1-c1ccc(C(=O)O)cc1 101580028 ZTQWBDPYISENON-SAOICPEJSA-N 455.580 3.742 0 1 JHAF O=c1cc(-c2nc(NC3CCOCC3)ncc2Cl)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 145016906 RTXTXTCXICRIOE-LJQANCHMSA-N 479.339 3.924 0 1 JHAF COC(=O)c1ccc(Nc2nc(NCCN3CCCCC3)cc(Nc3cc(C)[nH]n3)n2)cc1 169312501 UVOJHCXRGFEGDQ-UHFFFAOYSA-N 450.547 3.680 0 1 JHAF CC(=O)N[C@@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(C)cc1 587217598 XZRPTISYCROAFL-ZDUSSCGKSA-N 454.699 3.944 0 1 JHAF COC(=O)c1nnn(-c2c(C)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1C(=O)OC 587627748 JKYQAOHTELBROB-UHFFFAOYSA-N 450.295 3.668 0 1 JHAF Cc1c(C(=O)[C@H](C)[C@@]2(c3cnn(C)c3C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587763466 JMBUOSWUIHWBER-XCMOZONUSA-N 488.405 3.969 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3CCCS3(=O)=O)cc2)N1 587845762 SDSABLUEEIQENA-RNODOKPDSA-N 453.377 3.926 0 1 JHAF COc1ccccc1[C@@H]1Oc2c(ccc(OC)c2OC)C(=O)[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962901714 KOSOFUNVHBNNPR-YDOVEJIGSA-N 493.487 3.662 0 1 JHAF COc1cccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962963982 JCOHIZLRCXRAJM-HTAPYJJXSA-N 462.836 3.544 0 1 JHAF Cc1nc2sccn2c1[C@]1(c2ccc(N)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963231368 MFDCZGUJLKHNCP-PXDATVDWSA-N 455.543 3.725 0 1 JHAF CCCN1[C@H](C)Cc2ccccc2[C@]12c1sccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 963244670 XKDVABIJXKZTPM-SEIFXHLTSA-N 496.658 3.685 0 1 JHAF COc1ccc(OC)c(C2=C[C@]3(N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c3ccccc3O2)c1 963488905 GVHKGBRVKXVRMY-IDISGSTGSA-N 459.498 3.994 0 1 JHAF CN1CCN(NC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)CC1 1772571438 VDEUDFXITGPOMZ-ZRDIBKRKSA-N 453.550 3.764 0 1 JHAF O=C(N[C@H](CO)Cc1cnc[nH]1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772579094 XWDMCVUNPAOUMZ-ZUURVNMSSA-N 479.544 3.928 0 1 JHAF COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)C(F)(F)F)CC4)ccc3n2)cc1OC 1857545683 MKUKJBJFRIMPOS-UHFFFAOYSA-N 467.469 3.957 0 1 JHAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(Cl)s4)CC3)cc21 1911584697 JQEGUEDGVJKUPI-UHFFFAOYSA-N 477.945 3.579 0 1 JHAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(C(F)(F)F)cc1 2356775155 IPNBGXCOQAYEAR-JWWGGVBKSA-N 470.605 3.813 0 1 JHAF NCCCNC(=S)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1 61943380 AFYANHAOQVXINA-UHFFFAOYSA-N 470.868 3.707 0 3 JHAF CC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 771164 DAZNBSLQVGRZIO-ZEQRLZLVSA-N 495.595 3.918 0 1 JHAF CCCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccco2)cc1 1832289 CGNDQMLNRFPMHK-MSOLQXFVSA-N 482.514 3.776 0 1 JHAF CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCCN3CCCCC3)[C@@H](CC)C2)c1 5434172 GNGMXEKJCFZKQL-SFTDATJTSA-N 472.630 3.736 0 1 JHAF biogenic Cc1cc([C@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(C)c1O 13799700 IOFJRSRRVPHXOO-XMMPIXPASA-N 458.580 3.713 0 1 JHAF COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@H](Cc2ccc(O)cc2)C(=O)O)cc1 27644554 ULUAWDFRCBTMBH-ZCHVWDMZSA-N 475.497 3.867 0 1 JHAF Cc1noc(NS(=O)(=O)c2sccc2COc2ccc3c(c2)OCO3)c1Br 28008560 HMIVSRRWRYUMJJ-UHFFFAOYSA-N 473.326 3.916 0 1 JHAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)n1 43197741 WORXKOOYMZPIGP-IBGZPJMESA-N 489.359 3.872 0 1 JHAF COC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1 71316916 YPNQNECOMVEDKT-UHFFFAOYSA-N 475.427 3.896 0 1 JHAF COCCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144100 JVIUQWUKPATPHR-IAGOWNOFSA-N 472.586 3.736 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc2ncc(C3=CCCC3)cc2C1=O 95699768 SBQZUFPLSSRFQX-YTZAWJCFSA-N 481.568 3.780 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(C)=O)CC1 95795966 ADUOWXHVHPQOOC-DEOSSOPVSA-N 483.559 3.894 0 1 JHAF COCC(=O)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95868907 ZYZHQJFKMJGSRL-HSZRJFAPSA-N 498.023 3.886 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccccc3)O[C@H]1CO2 95892504 CAMBMBZUGZLTFF-RSEQLOHWSA-N 493.604 3.555 0 1 JHAF Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(N4CCN(CCO)CC4)nc3)nc12 96167801 CINXTSWCBIQHCB-UHFFFAOYSA-N 491.983 3.612 0 1 JHAF COc1cc(CNC(=O)[C@]2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)cc(OC)c1 96273431 PPONGHFFKCQUGP-MHZLTWQESA-N 459.546 3.527 0 1 JHAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(NCCN)c2)cc1Cl 199941852 CUCLQNCYYJJUTP-UHFFFAOYSA-N 469.398 3.577 0 1 JHAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CCO)c1ccc(C(F)(F)F)c(F)c1)CC2 202126918 ITGIVFYNLZOKCL-QGZVFWFLSA-N 455.456 3.646 0 1 JHAF Cc1ccc(CN(CCc2ccccc2)C(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)s1 207500705 LJCQHQQTQFXWOO-JTJYXVOQSA-N 462.619 3.836 0 1 JHAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)NC(C)C)c(OC)c2)cc1OC 210727101 FJUGCWHFLGSMJW-RBUKOAKNSA-N 457.523 3.784 0 1 JHAF Cc1ccc(S(=O)(=O)N2CC(=O)N3Cc4ccccc4[C@@H](OCc4ccccc4)[C@@H]3C2)cc1 299868198 RENJXLRGTZYZJC-AZGAKELHSA-N 462.571 3.668 0 1 JHAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586930649 UPXYZIANZQMYRL-UHFFFAOYSA-N 480.262 3.759 0 1 JHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)C[C@@H](C)O1 586969807 OHZLISQVIJHUQW-OKILXGFUSA-N 476.562 3.743 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@]2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342221 ZXAQIEYZNQOBJY-WVMBUTMQSA-N 457.454 3.723 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805229 SMLUHUQLFSZMPZ-YTEVENLXSA-N 459.315 3.980 0 1 JHAF CNC(=O)[C@]1(c2c(C)[nH]c3ccccc23)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962923878 GVEHMOIOKDAHEQ-HOFKKMOUSA-N 471.513 3.563 0 1 JHAF Cn1nnc2cc([C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc21 963421466 ZFMCTFGKEJHTLG-UPVQGACJSA-N 451.486 3.691 0 1 JHAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccccc3OC(C)=O)C2=O)cc(OC)c1OC 1857585307 AUXCSBOWKGPUSQ-IZOCETQSSA-N 465.502 3.884 0 1 JHAF Cc1nc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl 1857607641 WMGLWNLUZIFZAI-SNVBAGLBSA-N 484.361 3.538 0 1 JHAF FC1(F)CC[C@@H](N=c2nc(-c3cccc(C(F)(F)F)n3)[nH]c(=NC3Cc4ccccc4C3)[nH]2)C1 1857654068 WFJGUJXRROVRQM-OAHLLOKOSA-N 476.453 3.975 0 1 JHAF CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-n5cncn5)cc4)cccn23)cn1 1911578001 SIRFZRRXAXMSDZ-UHFFFAOYSA-N 453.506 3.614 0 1 JHAF 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 2356306618 OQVHXRSFXFNVKK-RARQEFPRSA-N 492.664 3.736 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(=O)C(C)=CC)[C@H]21 2356497410 MQLRFXKOLJMLHW-LISVTYSMSA-N 488.577 3.982 0 1 JHAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CN4CCN(CCO)CC4)C=C3C)o2)cc1 2356636459 JGQPDGRXOCKCJK-ARNLJNQMSA-N 468.642 3.752 0 1 JHAF CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)cc1 2925503 DDOPYKKRDVQCDA-UHFFFAOYSA-N 461.565 3.842 0 3 JHAF 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COc1cc2c3c(c1)O[C@]1(C(=O)N(CC(=O)Nc4ccc(C)cc4)c4ccccc41)[C@@H](C2)C3=O 587436258 OYIYKYZNJCDWSY-DCFHFQCYSA-N 454.482 3.632 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812273 ZBJMMFKFBRYHKJ-QKVFXAPYSA-N 450.304 3.772 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1[nH]nc(Br)c1Br 587867311 WSRHPADPOPRZIT-UHFFFAOYSA-N 495.053 3.909 0 1 JHAF COc1cc(C[C@]2(C(=O)O)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)ccc1O 962950251 FFQQJOGQFZKEMF-QFIPXVFZSA-N 451.441 3.594 0 1 JHAF COc1cc2c(cc1OC)[C@@]([C@H](C)N)(C(F)(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963730458 NAFQFCWORPOYJD-NPMABZOXSA-N 475.467 3.558 0 1 JHAF CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccc(CO)cc3)nn1)CC2 1772636500 XHBUUJIRRVFEOY-DYESRHJHSA-N 477.561 3.786 0 1 JHAF Cc1ccc(NC(=O)Nc2nnc(Sc3cc(NCCCN4CCOCC4)ncn3)s2)cc1 1857554000 PPGBDZLQOMROJL-UHFFFAOYSA-N 486.627 3.566 0 1 JHAF Cc1cccc(NS(=O)(=O)c2ccccc2)c1-c1ccn(S(=O)(=O)c2ccccc2)n1 1857762281 HWUBHSHJGRPWMZ-UHFFFAOYSA-N 453.545 3.896 0 1 JHAF C[C@H](C=C1C(=O)N(C)[C@](O)(C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356627457 JWHSXBUUGFTVRQ-RWYTXXIDSA-N 475.027 3.892 0 1 JHAF CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC(C)C 2356681632 ALWBDCLBXYNIGT-VZYCYIEDSA-N 472.589 3.693 0 1 JHAF CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 2356684011 IADYMQZFKRTNKH-JYEYXZJQSA-N 450.660 3.560 0 1 JHAF O=C(CN(Cc1ccccc1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1 8772912 NFCZTSNWEUTYKY-UHFFFAOYSA-N 480.590 3.828 0 3 JHAF CC(C)C[C@@H](C(=O)NCCCOC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2133563 WPTVBPVYMMXSNO-HFZDXXHNSA-N 468.598 3.549 0 1 JHAF biogenic CSCC(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCSCC3)[C@H](O)[C@H]1[C@@H]2C 3840938 KKXDQMOTFHRNHR-RTIIJKHOSA-N 497.752 3.709 0 1 JHAF biogenic COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4310386 FIKWFTXKLUNKLA-ISKFKSNPSA-N 485.968 3.578 0 1 JHAF C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 12022616 WKJQEXUBNVOJRD-FQEVSTJZSA-N 452.562 3.889 0 1 JHAF CN1C(=O)C2=C(C1=O)c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21 13526867 TVLPGPUFQRKPMZ-UHFFFAOYSA-N 499.567 3.569 0 1 JHAF O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(I)cc1 13607635 SWRPUCLGLZFGDS-OAHLLOKOSA-N 481.359 3.868 0 1 JHAF Cc1cccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)c1 28706647 GQXRQNOUGMZFKZ-RPBOFIJWSA-N 494.613 3.519 0 1 JHAF CCOC(=O)c1c(CN2CCOCC2)n(Cc2ccccc2)c2c1cc(O)c1nc(C)c(C)nc12 31908898 WGRGAEMKXAQUEJ-UHFFFAOYSA-N 474.561 3.964 0 1 JHAF CC(C)(CNC(=O)[C@@H]1CC1(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64560847 BJRMDIIIWVVQSZ-KRWDZBQOSA-N 465.497 3.579 0 1 JHAF NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@H]3CCCN(Cc4ccc(Cl)cc4)C3)cc1-2 66066173 BEMNGTIPVOLXEM-HNNXBMFYSA-N 485.013 3.790 0 1 JHAF O=C1C(=O)N(Cc2cn([C@@H]3C(=O)N(Cc4ccccc4)[C@@H]3/C=C/c3ccccc3)nn2)c2ccccc21 96904670 GWFBUFIPXBZVPA-QLRMLEDJSA-N 489.535 3.673 0 1 JHAF O=S(=O)(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 100637075 NVJCOOBYLFYCFP-SZPZYZBQSA-N 469.651 3.809 0 1 JHAF O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)NC1CC1 103235611 RCAUBOLZGZHZHU-FQEVSTJZSA-N 487.984 3.539 0 1 JHAF CS(=O)(=O)Nc1cc(CSc2cccc(F)c2F)nc2nc(Cc3ccccc3)nn12 103236950 HVTXSOYZXXRFRQ-UHFFFAOYSA-N 461.519 3.657 0 1 JHAF CCCC1([C@@H](O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3C/C=C\CCCC(=O)NCCO)c2)CCC1 137017475 BQTKCNWHZNZDKI-UPRBEAKFSA-N 471.638 3.949 0 1 JHAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21NC(=O)N([C@@H](C)c2cccnn2)C1=O 140802955 QVVTZBLTYKFIJL-FARJJLFUSA-N 485.382 3.879 0 1 JHAF C[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21 143635364 IRVSZXBHGVARHI-CQSZACIVSA-N 492.996 3.822 0 1 JHAF CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cc2)CC1 148174074 HRZAGAILOLRXSQ-UHFFFAOYSA-N 464.591 3.716 0 1 JHAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)(C)C)[C@@H]3c3ccccc3OCCO)cc2)on1 169695015 ZIDAKXDCAWWKJK-GOTSBHOMSA-N 476.529 3.910 0 1 JHAF O=C(Nc1ccncc1)N1CCN(Cc2ccc(Br)c(Br)c2)CC1 200260026 SYTWFVUMQKWSSJ-UHFFFAOYSA-N 454.166 3.956 0 1 JHAF CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC[C@H]1C[C@H]2CC[C@H]1C2 253676653 IAGOXDYBSMBVIL-LROMGURASA-N 451.655 3.845 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC[C@@H]4CC4(F)F)c3F)C2)cc1 261182714 WKJSCSICSNWAQQ-QANKJYHBSA-N 450.461 3.505 0 1 JHAF O=C1C(=O)N(C[C@H](CO)NCCCCNc2ccnc3cc(Cl)ccc23)c2ccc(Cl)cc21 299826384 HCHUKOXMVCJWNS-QGZVFWFLSA-N 487.387 3.914 0 1 JHAF CNCCOc1ccc2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@H](c3ccccc3)C[C@@H](O)[C@]21O 299869983 GIVVAJOKWGVZMD-DZWGLGNASA-N 451.950 3.962 0 1 JHAF in-vivo CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(F)cc2Cl)C1 299877486 HJXSMLSFUGDDQB-OZOXKJRCSA-N 464.324 3.961 0 1 JHAF COc1cc2oc(-c3ccc(OCCCCN4CCN(C)CC4)cc3)cc(=O)c2c(OC)c1OC 473111967 CCULXJMXMCIDIZ-UHFFFAOYSA-N 482.577 3.892 0 1 JHAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1 586943659 CXBSKKMLNQEKEP-UHFFFAOYSA-N 463.382 3.970 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c12 587001087 LDKBKCWQGWXZPT-VOTSOKGWSA-N 464.341 3.517 0 1 JHAF CCCc1c(O)ccc2c1OC1(CC2=O)C2(C(=O)OCC)CC3CC1(C(=O)OCC)CC(C2)C3=O 587478624 GPWHZGUKNPWZBN-UHFFFAOYSA-N 484.545 3.550 0 1 JHAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587769399 NLWHHLJOSRWTSQ-MCMMXHMISA-N 474.330 3.592 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H]([C@]2(C(F)(F)F)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(=O)C1 962731979 VKSNGGNWTYONQB-BXTJHSDWSA-N 494.432 3.916 0 1 JHAF Cc1oc(=O)c(NC(=O)c2ccccc2)cc1[C@@]1(C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963240189 YGKFMTLUEXVYIC-AJTFRIOCSA-N 469.497 3.611 0 1 JHAF CCCCOc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(c4nc(CCC)no4)=C(C)CS[C@H]23)cc1 1857588844 UKCJYZPXEORWOP-PXDATVDWSA-N 484.622 3.965 0 1 JHAF COc1cccc(N2C(=N)NC(=N)NC23CCN(C(=O)c2ccc(C(F)(F)F)cc2C)CC3)c1 1857635732 CGDYRRBQVRZUPN-UHFFFAOYSA-N 474.487 3.524 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)C3CCN(C(C)=O)CC3)C=C2C)cc1 2356312144 CRCNEXVHOMGYGC-ZWEKWIFMSA-N 497.680 3.931 0 1 JHAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356517493 LTNJPSSXAZDTIY-XFRJYHNWSA-N 482.694 3.926 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC(C)(C)O2 776152 MDPVIBSJHVVZTA-REWPJTCUSA-N 454.567 3.847 0 1 JHAF O=C(c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)N1CCN(c2ccccc2Cl)CC1 3014829 HFXFCLGWMZUGLL-HLYHAVAHSA-N 461.949 3.614 0 1 JHAF O[C@@H](COc1cccc2ncccc12)CN1CCN([C@H]2c3ccccc3CCc3cccnc32)CC1 22934394 WZZYPMBXBMLWMJ-HLADLETHSA-N 480.612 3.875 0 1 JHAF CCC[C@@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)CCN3CCCCC3)[C@@H]12 26500595 YUAGXXDKPAMZTA-GNKBHMEESA-N 497.661 3.633 0 1 JHAF Brc1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)n[nH]3)n2)on1 38226566 BEVWILIPUVPGIG-UHFFFAOYSA-N 455.114 3.946 0 1 JHAF CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CNC(C)=O)cc1 45388315 UNMQYYDCURQBFP-UHFFFAOYSA-N 450.520 3.847 0 1 JHAF CC(=O)N1CCN(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(-c3ccccc3)cc2)CC1 82159353 AKOYUSVEBOPAGM-UHFFFAOYSA-N 455.562 3.715 0 1 JHAF CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)C1 82196526 LOZYVTIVRQVKDA-XRVDZLCPSA-N 462.594 3.704 0 1 JHAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 82220266 QVKBDNNHIOKSJI-WNOPAQSVSA-N 481.593 3.551 0 1 JHAF O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCOCC1 95879298 KOIKKGPCVIXYHG-JFIAXGOJSA-N 499.611 3.544 0 1 JHAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1ccccc1F 95880551 MVKXBUFIGWZLPT-ULDOEVFSSA-N 479.596 3.635 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21 95891625 MMIZJRQVJJRXBP-SSPYTLHUSA-N 495.551 3.517 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 95899626 MDXQXHCOSKBQRT-YALMDMJRSA-N 484.980 3.780 0 1 JHAF 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O=C(c1cccc(F)c1-c1ncccn1)N1C[C@@H]2CN(c3cnc4cc(F)c(F)cc4n3)C[C@@H]2C1 116825830 JAPHEZZFBLTLBW-GASCZTMLSA-N 476.462 3.713 0 1 JHAF Cc1c(C(=O)NCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c12 118816188 KYCNWPBVMKMXQE-UHFFFAOYSA-N 467.517 3.860 0 1 JHAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(I)cc1 169695642 VFQDZWVJUSDRCA-RTBURBONSA-N 491.325 3.936 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3ccc(Cl)s3)C[C@H]3C[C@@H]32)c2ccccc21 205038897 YRTJJUVKLHBCBC-NVGVWMPQSA-N 457.943 3.594 0 1 JHAF CN(C)c1ccccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 219785446 WDZUFQFNCNLZMJ-HXUWFJFHSA-N 482.540 3.813 0 1 JHAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 231378953 MWUQXYFSBBDRSH-YWZLYKJASA-N 457.481 3.597 0 1 JHAF CN1CCN(C(=O)c2ccc3c(c2)nc(O)c2cnn(C4CCOCC4)c23)C[C@@H]1c1ccccc1 261081832 BUJBPFYWLQTLQW-XMMPIXPASA-N 471.561 3.771 0 1 JHAF O=C(c1cccc(F)c1-c1ccncc1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2 473179587 VLGRCPQTJVUDMZ-WBAXXEDZSA-N 457.431 3.976 0 1 JHAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1 586940412 PSXWOOXIIKBOEQ-KRWDZBQOSA-N 484.475 3.671 0 1 JHAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 587243836 BRVVGLDARWDIEO-UHFFFAOYSA-N 455.478 3.762 0 1 JHAF O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613323 YKHWRUHIYHQJQP-QDPGVEIFSA-N 496.427 3.951 0 1 JHAF COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C[S@@](=O)CC(=O)O 587841579 RHFOFEUALAIYTC-FZNVANLSSA-N 484.387 3.728 0 1 JHAF COc1ccc2c(c1OC)[C@]1(CC(=O)C[C@H](c3ccc(F)cc3)[C@H]1n1cncn1)N(C)[C@H](C)C2 962574220 TZDWTIBUAWTPMS-CONWLDGXSA-N 464.541 3.894 0 1 JHAF COc1ccc([C@]2(c3conc3C(C)=O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962699389 OBJTZMMFRBKEAX-KNQAVFIVSA-N 478.398 3.935 0 1 JHAF COc1cccc([C@@]2(C[C@H]3CC[C@@H](C(=O)O)CC3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963486987 AQSQSFDHPGNLPS-ZGVCLYJRSA-N 453.535 3.833 0 1 JHAF CCOC(=O)[C@@]1(c2c(F)cccc2Br)N[C@H](C)Cc2c(OC)ccc(OC)c21 963614627 XOHCUPBYKCBMBU-XUSGNXJCSA-N 452.320 3.946 0 1 JHAF CC[C@]1(CC[C@H](CO)NC(=O)OCc2ccccc2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963641527 XKORASOWSUAYGS-YMJPAYASSA-N 456.583 3.911 0 1 JHAF COc1cc2c(cc1OC)[C@]([C@@H](C)N)(C(F)(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963730456 NAFQFCWORPOYJD-JCQPUDPBSA-N 475.467 3.558 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2nnc(O)c3cccc4[nH]c(c2c43)C1 1772646920 QXRPWODAKFREFD-SFHVURJKSA-N 473.533 3.795 0 1 JHAF FC(F)c1csc(-c2nc(=N[C@@H]3CCC(F)(F)C3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)n1 1857649692 VSPSEEIARINUPO-RKDXNWHRSA-N 452.428 3.976 0 1 JHAF O=C(O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1 1857651280 NIVBRIPUAQCFIE-QPPBQGQZSA-N 478.637 3.789 0 1 JHAF COc1ccc2c(=O)c(OCCCCN3CCN(C)CC3)c(-c3ccc(OC)c(OC)c3)oc2c1 1857652879 CGGXLUDEAGXRLA-UHFFFAOYSA-N 482.577 3.892 0 1 JHAF CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21 1911571431 REPCEIPSIPNRSG-UHFFFAOYSA-N 473.581 3.729 0 1 JHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356300612 NVGALWKFFANIGZ-WEWMWRJBSA-N 462.521 3.728 0 1 JHAF C[C@@H]1[C@@]2(O)OC(=O)[C@@]13CC[C@@H]1[C@@](C)(CC[C@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@@]5(C)CC[C@]14C)[C@H]3C[C@H]2O 2356605843 TWNKKYKNBCSENE-OPYIWSSWSA-N 488.665 3.844 0 1 JHAF CCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2[C@H](O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C 2356640208 RXAUMCHNFMHTIK-MYLHWMBXSA-N 460.567 3.945 0 1 JHAF CCCC=CC=CC=CC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 2356734197 XIQPHOZUEKAYJG-QMICNKEMSA-N 496.644 3.835 0 1 JHAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccc(F)cc3)ccc2C[C@H]1C(=O)O 3982718 ZHBMQILIPHSQJF-DQEYMECFSA-N 462.521 3.723 0 1 JHAF O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 13673217 UDUYCVOUOVCOFL-ZDUSSCGKSA-N 455.964 3.849 0 1 JHAF CCCCOCCCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957584 SOLJRLWFADHTGR-AJTFRIOCSA-N 482.625 3.941 0 1 JHAF biogenic C[C@H]1Cc2ccccc2N1C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 20285274 MZILPAQDPCCFKS-GKVSMKOHSA-N 475.570 3.569 0 1 JHAF COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1N1CCNCC1 27650042 JFOODCMHJBJBFA-UHFFFAOYSA-N 450.775 3.866 0 1 JHAF CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@](O)(CC(=O)O)CCCC2 29342545 CYNYOKRAMQHBKF-AREMUKBSSA-N 472.549 3.730 0 1 JHAF O=C1Nc2ccccc2S(=O)(=O)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 29552720 LUBDXUGRYJBFRI-UHFFFAOYSA-N 456.543 3.798 0 1 JHAF CCCC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1 35953113 VGMHGUWPHMZGNB-UHFFFAOYSA-N 491.422 3.653 0 1 JHAF CCOCCCn1c(C)c2c(=O)n(-c3ccccc3Cl)n(Cc3ccccn3)c2cc1=O 64447158 RYGPVTKHNQSBNJ-UHFFFAOYSA-N 452.942 3.786 0 1 JHAF Cc1oc2c(c1CC(=O)Nc1nc(-c3cccc(C(F)(F)F)c3F)cs1)c(=O)n(C)c(=O)n2C 68247416 HFXXGXZWVDFVPZ-UHFFFAOYSA-N 496.442 3.601 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC(F)(F)F)c2)N(C(=O)c2ccco2)C1 82200394 KBQAEPZUVPZIHL-MSOLQXFVSA-N 454.445 3.894 0 1 JHAF COc1cc(Nc2nc3c(c(Cc4ccccc4)n2)CN(CCO)CC3)ccc1-n1cnc(C)c1 95579451 YHFVAQLMYNNWMV-UHFFFAOYSA-N 470.577 3.664 0 1 JHAF O=C1C(=O)N(Cc2cnnn2CCNc2ccnc3cc(Cl)ccc23)c2ccc(Cl)cc21 95587529 RJGCBSGMHHQSGR-UHFFFAOYSA-N 467.316 3.975 0 1 JHAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95795350 QXMNWFOSYHIOCR-JNPIUGPISA-N 456.517 3.807 0 1 JHAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1 95888123 SIQGFWDHRBUIBZ-LSWJPFSZSA-N 480.565 3.546 0 1 JHAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H]1/C=C/c1ccccc1 103178720 DSRROJWDEYTKMW-UVKLJIOISA-N 482.580 3.813 0 1 JHAF O=C1CC[C@H](N2Cc3cc(CNC(=O)Nc4c(Cl)cc(Cl)cc4Cl)ccc3C2=O)C(=O)N1 116110536 PLNAZLLLWBOGRU-INIZCTEOSA-N 495.750 3.730 0 1 JHAF COc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3[nH]c(Nc4cnccn4)nc3c2)c1 116256747 PWNBOXHERFDQGS-AREMUKBSSA-N 464.485 3.959 0 1 JHAF Cc1ccc(NC(=O)Nc2ccc(-c3nsc(NC(=O)NCCCC(=O)O)c3C(N)=O)cc2)cc1 145702514 LUIRMPBUMLMGFN-UHFFFAOYSA-N 496.549 3.848 0 1 JHAF O=C1N=C[C@H](C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1 169716462 PLQHNFLSZUTLDO-NZQKXSOJSA-N 472.511 3.941 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC[C@H](c4ccc(C(C)(F)F)cc4)O2)C3=O)cn1 221538246 XWHQAIFSBVXPAI-SIKLNZKXSA-N 468.504 3.830 0 1 JHAF NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cccnc5)c4)cccc32)c(N)c1 222989393 QYGJSIZTWATKNM-UHFFFAOYSA-N 463.423 3.973 0 1 JHAF O=C(CO)N1CCC(c2cc3c(-c4cncc(NCc5cc(F)cc(F)c5)n4)ccnc3[nH]2)CC1 226065503 XBLLWHCLWYQDEX-UHFFFAOYSA-N 478.503 3.609 0 1 JHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 238762863 ADZYDUJXHKLXCN-BKFSJMOCSA-N 456.535 3.716 0 1 JHAF CCc1ccccc1[C@H](C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C 299824938 JAHXQCZCZURPTI-XMMPIXPASA-N 477.590 3.681 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1 586946444 QDHYILDPMAJQLY-CQSZACIVSA-N 455.458 3.894 0 1 JHAF Nc1ncnc2[nH]c([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc12 587011372 RJSIGHFQCOFEQS-KCLXAAQKSA-N 477.950 3.565 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc2c1 587085083 NNIUYSKFKUTAPU-UHFFFAOYSA-N 450.724 3.939 0 1 JHAF O=C(c1ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2c1)N1CCN(CCO)CC1 587144708 CCNHQCMPYUEDAG-UHFFFAOYSA-N 462.500 3.925 0 1 JHAF COc1ccc2nc(-c3ccc(I)c(I)c3)[nH]c2n1 587178950 PDVLOGPGWUQESB-UHFFFAOYSA-N 477.043 3.843 0 1 JHAF CC(C)(C)OC(=O)N1CCC2(CC1)OC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598665 XUUTXASNXCUFHS-CLOONOSVSA-N 453.491 3.893 0 1 JHAF CCNC(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587755102 MBOPTZCNZJHTQV-QKVFXAPYSA-N 451.336 3.735 0 1 JHAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587760439 JWVWEXKECVQJGK-PYDTXJQDSA-N 471.367 3.890 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1n[nH]cc1I 587862180 GPMSUYWVXMQTML-UHFFFAOYSA-N 462.169 3.594 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc2c(c1)NC1=CCCN1C2=O 587869173 DCYZDXMCDZNGPL-UHFFFAOYSA-N 455.396 3.774 0 1 JHAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2cc3ccccc3n2S(=O)(=O)c2ccccc2)N1 962915242 UTLQEHBAVPHHDZ-CVDCTZTESA-N 450.491 3.706 0 1 JHAF CCOc1ccc2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)c(=O)oc2c1 1772594249 QBIKWFQUOUZMCS-UHFFFAOYSA-N 457.486 3.956 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(Cl)c(F)c4)CC3)n2)c1 1772645329 QXZYRGXKZSOEMJ-UHFFFAOYSA-N 456.909 3.815 0 1 JHAF COCCOCCOCCOCc1ccc2c(Br)cc(Br)c(O)c2n1 1857641078 PDWLFPZCHZBIKD-UHFFFAOYSA-N 479.165 3.662 0 1 JHAF CCOC(=O)C1=C(N)Oc2cc3c(cc2[C@@H]1c1cc(Br)c(OC)c(OC)c1)CCN3 1857648328 JPZBZPRUGZSMAB-SFHVURJKSA-N 475.339 3.692 0 1 JHAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(=O)C(C)=CC)[C@@H]21 2356497409 MQLRFXKOLJMLHW-CWLSSZRFSA-N 488.577 3.982 0 1 JHAF CC(=O)[C@@H]1CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 2356572867 QYGCNWGDTWSRCZ-UBBMRWQRSA-N 468.590 3.581 0 1 JHAF C[C@H](O)C(=O)OC[C@]1(O)CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]1C=CC1=CC(=O)O[C@@H]1O 2356797656 OGEIEDZHNOJFRJ-UVRCOKQOSA-N 490.637 3.658 0 1 JHAF O=C1NC[C@H](Cc2ccccc2)N(CC2CCN(CCC34CC5CC(CC(C5)C3)C4)CC2)C1=O 61936191 CCYIFZDPMGSYNH-DYCMVXCHSA-N 463.666 3.875 0 3 JHAF Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1 3817599 DBESJEGRRAZRSW-SANMLTNESA-N 487.641 3.906 0 1 JHAF COc1ccccc1[C@@H]1CN(CC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)Cc2ccccc2O1 12049050 FJJKTGJZVQQJJV-LMSSTIIKSA-N 487.600 3.998 0 1 JHAF Cc1c(C)c2ccc(OCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(C)c2oc1=O 15956381 BUXIXEALVOWLDD-LJQANCHMSA-N 455.532 3.600 0 1 JHAF biogenic COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@H]1CO2 22930653 JWYUBODPEUBFLH-TTXYLKAQSA-N 463.578 3.536 0 1 JHAF O=S(=O)(c1ccc(I)cc1)n1cc(C[C@@H]2CCCN2)c2ccccc21 28526136 NCQSTYPDUKFCAT-INIZCTEOSA-N 466.344 3.777 0 1 JHAF CCOC(=O)CNC(=O)Nc1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28569424 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COc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587842696 WOIZDLRZZCEPSO-AWEZNQCLSA-N 483.403 3.811 0 1 JHAF O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccn1 1857537058 XKRVLFSOQDWMJA-UHFFFAOYSA-N 450.533 3.887 0 1 JHAF COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2OC)c(F)c1 1857569814 SCGOWAWXDBKSKZ-UHFFFAOYSA-N 461.497 3.659 0 1 JHAF C[C@@H]1c2n[nH]cc2CN1C1=Nc2c(C(N)=O)cccc2[C@@H](NCc2c(F)cccc2C(F)(F)F)N1 1857756950 RLIXQSWDLDFNLY-FIKIJFGZSA-N 487.461 3.622 0 1 JHAF COc1cccc(Cn2c3ccc(NC(=O)Cc4cc(OC)ccc4OC)cc3c(=O)n2C)c1 61907323 PWBCRIVAQGLCAT-UHFFFAOYSA-N 461.518 3.595 0 3 JHAF CCOc1cc2nc(=S)n(Cc3ccc(C(=O)N4CCN(C)CC4)cc3)c(O)c2cc1OCC 253497292 RZCREBQRPHQFCW-UHFFFAOYSA-N 482.606 3.705 0 3 JHAF CC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 1656447 KCEWFCSNNHGHDJ-ZCNNSNEGSA-N 454.571 3.566 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC 13493395 VHQPTGPWNAFGFE-NTEUORMPSA-N 453.520 3.739 0 1 JHAF 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3.837 0 1 JHAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3F)C2)cc1 169709736 ICGAOAQBBVNBRA-WMLDXEAASA-N 452.477 3.855 0 1 JHAF CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2)CC3)n1 205269091 UGRLUSFRPRDZAG-UHFFFAOYSA-N 494.607 3.545 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3cccc(F)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 205655435 MRDDLCBBDJHAQI-IOASZLSFSA-N 451.474 3.591 0 1 JHAF CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cccc(C(F)(F)F)c21 299854717 AHTSJPMFFNYOLP-UHFFFAOYSA-N 469.467 3.992 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(O)ccc2Oc2c(CO)ccc(NCCN(C)C)c21 587385122 BSFFQQIXXRUFSF-HHHXNRCGSA-N 475.545 3.763 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3[nH]c(C)c(C(=O)NC)c3C)c(=O)c3ccccc23)c(O)c1 587667958 WUNXJZGASAZAIK-UHFFFAOYSA-N 487.560 3.608 0 1 JHAF CC(=O)N[C@H](c1ccccc1F)[C@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963145237 NKTASOBPHNIKHK-GSHUGGBRSA-N 463.531 3.621 0 1 JHAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(Cl)nc2N2CCOCC2)N1 963171292 JHWCLHSBXFPJJJ-WBVHZDCISA-N 476.282 3.932 0 1 JHAF Cc1c(O)ccc2c1[C@@](c1ccc3c(c1)OCCO3)(c1oc3ccccc3c1N)N[C@H](C(=O)O)C2 963524249 KQBRKBFCYFVSJH-MYUZEXMDSA-N 472.497 3.691 0 1 JHAF COc1ccc(OC)c([C@]2(c3cccc(OC(C)=O)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963529807 YRGFXULEOHVSOT-WNCULLNHSA-N 477.513 3.534 0 1 JHAF COc1ccc(-c2nc(S)nc(C[C@]3(C)N[C@@H](C)Cc4c(OC)ccc(OC)c43)n2)cc1OC 963631468 DMEFEIQQPKKUJE-SXBQZSJRSA-N 482.606 3.854 0 1 JHAF CCOC(=O)N1CCN(C[C@@H](O)COCC2=C(Cl)c3cc(C)c(C)cc3CCC2)CC1 1772584494 QAZDBIQLEHTESB-OAQYLSRUSA-N 451.007 3.741 0 1 JHAF O=S(=O)(Cc1ccccc1)Nc1ccc([C@]2(O)CSC(=S)N2Cc2cccnc2)cc1 1857629386 ZDEQJATXMBCRPI-JOCHJYFZSA-N 471.629 3.703 0 1 JHAF CC(C)(O)[C@@H]1OC(=O)C=C2[C@H](CC[C@@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@H]4CC[C@]23O)O1 2356324919 LZJSYSGVWJELTF-MPGZTFGSSA-N 451.563 3.888 0 1 JHAF COc1ccc(CNS(=O)(=O)/C=C/c2ccc(OC)cc2CNC(=O)OC(C)(C)C)cc1 96020276 QKJFESXYHXUPKK-OUKQBFOZSA-N 462.568 3.819 0 3 JHAF COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3ccc(OC)cc3)nc21 4238318 XTEUFGPEIZSQEC-UHFFFAOYSA-N 457.490 3.793 0 1 JHAF C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1)C(=O)O 13436788 DEDJXJGXINGTOV-CQSZACIVSA-N 479.518 3.625 0 1 JHAF O=C([C@H]1COc2cc(O)ccc2O1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13864772 OAUOYDXFKXWCPS-XMMPIXPASA-N 466.484 3.744 0 1 JHAF CC(=O)N1c2ccc(S(=O)(=O)N3CCC4(CC3)Nc3ccccc3-n3cccc34)cc2C[C@H]1C 21152545 JJVPQJWWKICEOS-GOSISDBHSA-N 476.602 3.880 0 1 JHAF COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)F)CC2)c(F)c1 34376901 SAOUDOBKFJLMKF-LLVKDONJSA-N 452.404 3.510 0 1 JHAF CN(C)CCOc1ccc(-n2c(-c3nonc3N)nc3cncc(-c4ccc(F)cc4)c32)cc1 45229931 YHDDTUXCOMKCSU-UHFFFAOYSA-N 459.485 3.799 0 1 JHAF COc1c(C(=O)N2CCC(F)(CNCc3ccc(C)cn3)CC2)csc1Br 64549298 BZHWAYGIHIWUCL-UHFFFAOYSA-N 456.381 3.957 0 1 JHAF CCNc1nc(N2CC[C@@H](NC(=O)CCCc3ccc(OC)cc3)C2)nc2cc(OC)c(OC)cc12 82119164 KDBIIBNCNCVHMA-LJQANCHMSA-N 493.608 3.805 0 1 JHAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc(Cl)cc1)C3 82196137 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SOUVTLXNHPRVNY-QFIPXVFZSA-N 467.520 3.686 0 1 JHAF CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(NC(=O)CN3CCOCC3)cc2)cc1 71319394 JDOLORVWCDRHKG-UHFFFAOYSA-N 457.574 3.820 0 1 JHAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCc3c(F)cccc3F)c2cc1OC 82129164 BHNMMJFBEBHVEU-UHFFFAOYSA-N 471.508 3.962 0 1 JHAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 82180878 AHNVJCFNJWMMQQ-RBBKRZOGSA-N 489.682 3.965 0 1 JHAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1cccnc1SC 82198934 YEBCKLCNBYUVIS-QUCCMNQESA-N 451.633 3.526 0 1 JHAF Cc1nc(N2CCN(C(=O)C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84635451 QHXFJXDNPWAFLV-UHFFFAOYSA-N 479.968 3.668 0 1 JHAF CC[C@@H](CO)Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1C(=O)NC1CCN(C)CC1 95594713 DSXGDZUOCYHJFB-HNNXBMFYSA-N 467.401 3.534 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95663539 CDZUWCVESLROKX-YTAKYCMFSA-N 483.540 3.913 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CC1CCOCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95690897 NJXMLEPFNXRBQS-RNHFSVANSA-N 489.657 3.658 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)O2 95712700 ZQLUKHBDIKDPTR-GMTDRUQKSA-N 482.581 3.507 0 1 JHAF CO[C@@H](CN(C)Cc1ccc2c(c1)OCO2)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO 95899186 DMFJOGMIMQDBLX-RHGYRFJNSA-N 475.561 3.552 0 1 JHAF COc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12 96169816 LZAYSDOGTITUHB-UHFFFAOYSA-N 470.577 3.637 0 1 JHAF COc1ccc(-c2cc(Nc3nc(C(=O)Nc4ccccc4N4CCNCC4)cs3)[nH]n2)cc1 96269602 ACYNADYUOBVZNX-UHFFFAOYSA-N 475.578 3.947 0 1 JHAF CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC12CCOCC2 96285026 VXFXZFWOSDPFED-RXFWQSSRSA-N 487.600 3.716 0 1 JHAF COc1ccccc1N1CCN(CCCCCN2C(=O)N(C)C(=O)[C@@]2(C)c2ccccc2)CC1 169311167 ITZLTUNYOOOFFZ-HHHXNRCGSA-N 464.610 3.797 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1 587003896 YBSNWSKONCROEX-UHFFFAOYSA-N 476.400 3.996 0 1 JHAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583209 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CN(CCc1ccccc1)[C@@H]1[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)O[C@@H](CO)[C@H]1O 2356836838 LEGWIJZHGHIXRH-QUAHOIDUSA-N 496.598 3.631 0 1 JHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61906588 VZXPDDSXWOLYGD-OAQYLSRUSA-N 482.936 3.536 0 3 JHAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 786156 CUXYVCSOMHFWKB-NJTBCWBZSA-N 478.633 3.960 0 1 JHAF O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(F)cc2)cc(-n2cnnn2)c1 12037572 PVWWUFXXUGQUSC-UHFFFAOYSA-N 456.525 3.863 0 1 JHAF CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 13425083 CGMUHSNJRXPSSA-QBQCUPHPSA-N 490.508 3.923 0 1 JHAF CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1cccc(Cl)c1 13445975 IVZSEHGWSBAWDT-UHFFFAOYSA-N 464.886 3.880 0 1 JHAF O=C(CNS(=O)(=O)c1cccs1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 20114074 ZWSMVEFRQFSBAP-QHCPKHFHSA-N 490.050 3.614 0 1 JHAF COc1cc(O)c2c(c1C)C(=O)CCCCCC(=S)N[C@H](c1nc(N)no1)CSC2 29318684 SGKJMLWYPFLQJW-ZDUSSCGKSA-N 450.586 3.713 0 1 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456.534 3.625 0 1 JHAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(-c5ccccc5)o4)CC3)c(F)cc2c1=O 72116752 VZHNTTKWWYHKSQ-UHFFFAOYSA-N 475.480 3.550 0 1 JHAF COc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4s3)CC2)nc1N 72175074 SWOLRAFTBCFGBU-UHFFFAOYSA-N 460.563 3.989 0 1 JHAF O=C1CCCN1CCCn1c(-c2cccc(O)c2)nc2c(NCc3cccc(F)c3)ncnc21 82181478 LQCKTUYLORGZGG-UHFFFAOYSA-N 460.513 3.963 0 1 JHAF CC(C)[C@@H]1[C@H](O)[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)C1=C(C[C@@H]3O)C(C)(C)[C@@H](O)CC1 84714212 HOBVESLWRRPRSW-NBTAMOQGSA-N 474.682 3.584 0 1 JHAF COc1ccccc1N1CCN(Cc2cn3cc(C)cc(I)c3n2)CC1 89774825 KESPBTDDQDBERC-UHFFFAOYSA-N 462.335 3.578 0 1 JHAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO 95678181 XCDRDXJNPKYISK-QFIXIFRTSA-N 496.391 3.739 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1 95699475 MEUACUQBRHTNBO-LLJLJFOGSA-N 498.599 3.692 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1)O2 95855476 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LIKBHRPBGKYDJE-HNNXBMFYSA-N 460.864 3.860 0 1 JHAF Cn1c(C2(C)CC2)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1 113478286 KGEIODBQUGJOLN-BYSQADMESA-N 495.542 3.967 0 1 JHAF CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(OCC(F)(F)F)nc3)ccc2F)N=C1N 114110593 NXPOBAAAVKDOEM-HXUWFJFHSA-N 453.440 3.934 0 1 JHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCN(C)C)no2)cc1C#N 118266194 CVKXXNQTZCGEJZ-QFIPXVFZSA-N 495.605 3.531 0 1 JHAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(F)F)n[nH]2)c1 166942743 JXOFZRFVAKUHDR-LLVKDONJSA-N 451.437 3.815 0 1 JHAF COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(F)cc3)cc2)c1 169308951 YJVQTPGCEVENKR-NRFANRHFSA-N 481.524 3.926 0 1 JHAF Cc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1C 200509323 VETDRJDGGSYGGI-UHFFFAOYSA-N 456.930 3.578 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3c(F)cncc3Cl)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221360263 HLOIXVUWWYQHKZ-JMSVASOKSA-N 468.917 3.500 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1 299879444 KRURCFWJFXRIAL-SCEJROSVSA-N 450.579 3.507 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@H]3C(=O)NC[C@H](C)O)ccc2c1 299879887 LKGASCQFZVGHSK-BASPBRSGSA-N 490.600 3.635 0 1 JHAF NCCC[C@@H]1N[C@H](c2cccc3ccccc23)c2[nH]c(C(=O)O)cc2N(CCc2ccc(O)cc2)C1=O 473135292 HDBUPMKLYFPHHI-JYFHCDHNSA-N 498.583 3.948 0 1 JHAF COc1ccc2[nH]cc(CCNC(=O)c3cc[n+](Cc4ccc(OC(=O)N(C)C)cc4)cc3)c2c1 473156758 TWXCFTFNVPGKKH-UHFFFAOYSA-O 473.553 3.545 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CSc3ncccc3C(=O)O)[nH]c2c1 586969618 XUWVHOOMPOXCQT-UHFFFAOYSA-N 470.532 3.758 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2c1 587118785 QDSBTJQTVFYJDG-UHFFFAOYSA-N 465.457 3.830 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(Cc5cc(N)ccc5F)[nH]c4c3)cc2)CC1 587142425 ZQMQNRFZHIWYNW-UHFFFAOYSA-N 486.595 3.917 0 1 JHAF COc1ccc(S(=O)(=O)N2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587608670 RRKUSKSMCRTVAA-QFIPXVFZSA-N 481.526 3.586 0 1 JHAF CCOc1ccc(-c2nn(C(=O)c3cnc(Cl)cn3)c(=O)c3ccccc23)cc1OCC 587670000 XNIZIEYLPWANND-UHFFFAOYSA-N 450.882 3.993 0 1 JHAF CCOC(=O)c1cnn(-c2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)c1 587765336 SNZXLAZVQSVACR-MPBGBICISA-N 459.319 3.969 0 1 JHAF CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCCO)c2n1 653709117 ICNMDSYSAGMRJC-UHFFFAOYSA-N 450.930 3.692 0 1 JHAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(OC)cc3s2)CC1 653803645 KSSCVVRXNPNMHA-SFHVURJKSA-N 455.613 3.675 0 1 JHAF CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)n1 962573410 RTKAIHBEPXXTFV-CPJLOUKISA-N 484.984 3.946 0 1 JHAF COc1ccc([C@@H]2C(=O)Oc3cc(O)ccc3[C@]23N[C@H](C(=O)C(F)(F)F)Cc2ccccc23)cc1 962705976 GSBOCQMDKZZEJJ-HOKHCIIBSA-N 483.442 3.993 0 1 JHAF COc1ccccc1[C@@]1(CCC(=O)O)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963149422 UUIKMRCWGNHOCZ-QRQCRPRQSA-N 462.524 3.507 0 1 JHAF O=S(=O)(O)CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12 1857610505 VCGUUMNHEPQFKU-UHFFFAOYSA-N 493.202 3.942 0 1 JHAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(-c2ccco2)n1 2356819991 FGZCFBVPAHZFRI-NXWXRZEISA-N 476.411 3.951 0 1 JHAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C 15952719 LHAMLHSJSZJTLB-AMBDWCSGSA-N 477.557 3.534 0 3 JHAF CC[C@@H](C)Sc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 36386540 HIQIMLAOWGRQTI-HDCOVYJKSA-N 480.630 3.997 0 3 JHAF CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)NCc1cccc2ccccc12 203466639 CEIUQKAFULTPBU-FIPFOOKPSA-N 478.589 3.958 0 3 JHAF COC(=O)[C@@]12CCCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCc1cccc(C(F)(F)F)c1 203468968 ZCIMQXREHAYKBL-WZONZLPQSA-N 464.484 3.951 0 3 JHAF N=C(N)c1cccc(-c2ncccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 1996262 GTJMGGYDINRIIF-UHFFFAOYSA-N 471.542 3.599 0 1 JHAF COc1ccc(C[C@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc1OC 14437678 OJKXLUIFUZRGOO-RTWAWAEBSA-N 458.507 3.576 0 1 JHAF biogenic CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc(-c2ccccc2)[n+]1C 28092657 UTDLAUHXBJTIEO-SHHOIMCASA-N 458.632 3.558 0 1 JHAF CCCCOc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 28894329 YEGMMGVEFHOTOW-MRXNPFEDSA-N 499.416 3.678 0 1 JHAF CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@H]1CCCCO1)C2 28955359 WFSIPPRGSJMRMA-HSZRJFAPSA-N 459.612 3.553 0 1 JHAF Cc1cc2c(cc1C)N(CC(=O)N1CCC[C@H](c3ccccc3)[C@H]1CN1CCCC1)C(=O)CO2 29045421 BZSFGIPFIXKNRM-ILBGXUMGSA-N 461.606 3.899 0 1 JHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 40567315 ZZLWHIRGSZPILD-WDGPPKDVSA-N 498.623 3.974 0 1 JHAF FC(F)Oc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 62225092 RPLYDYPWEMEQSL-QHCPKHFHSA-N 468.552 3.972 0 1 JHAF COc1cc2nc(NCCCCNC(=O)CCc3ccc(F)cc3)nc(NC[C@H](C)O)c2cc1OC 82118592 YYNDDOMKAMHVGU-KRWDZBQOSA-N 499.587 3.520 0 1 JHAF CN(C)Cc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1 82158112 UVQDFNNRWWYMIJ-UHFFFAOYSA-N 483.620 3.866 0 1 JHAF C/C(=C\CO[P@](=O)(O)OP(=O)(O)O)COCc1ccc(C(=O)c2ccccc2)cc1 84557161 PUZWPEWOCFKCNP-RVDMUPIBSA-N 456.324 3.607 0 1 JHAF Cc1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccc(F)cc4)c(=O)c4ccccc34)sc2c1 95581463 FDRCDUCLEJDSAR-UHFFFAOYSA-N 487.516 3.811 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccn1 95702389 DXOPJGHWGZXLLO-YPCDYVTLSA-N 495.645 3.649 0 1 JHAF COc1ccccc1NC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95894709 XSWGVYBCLSKRHG-UFPGJGBJSA-N 473.529 3.805 0 1 JHAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H](C)c2ccc(-c4ncccn4)cc2)C3)nc1 96283999 OBWXZZBFWOHLCS-FQEVSTJZSA-N 457.578 3.775 0 1 JHAF CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3cnc(S(C)(=O)=O)cn3)CC2)CC1 101659447 ZZFOWZKCDUCBIZ-HDICACEKSA-N 453.605 3.570 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3C[C@H](C)N[C@H](C)C3)cc2)n1 142062141 FRWYZGGZICZWEB-LMVRJCEZSA-N 452.603 3.813 0 1 JHAF NC(=O)n1cc(NC(=O)N2CC[C@@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148376070 FOCKZCSMHXQVLA-BEFAXECRSA-N 475.883 3.621 0 1 JHAF CC[C@@](C)(CNC(=O)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1)N1CCOCC1 166587482 SYXKCQONZQFWGO-VWLOTQADSA-N 454.546 3.604 0 1 JHAF COc1cc(/C=c2\sc3nc(-c4cccc(OC(F)(F)F)c4)cn3c2=O)cc(F)c1O 169353886 BQXGWLBBYSQRLI-APSNUPSMSA-N 452.385 3.723 0 1 JHAF CN1CC[C@@]2(CCN(C(=O)c3cc4cc(Nc5nccc(-c6cn(C)cn6)n5)cc(Cl)c4[nH]3)C2)C1 205651456 FZELBBGGUAECKU-RUZDIDTESA-N 490.999 3.923 0 1 JHAF COc1cc2c(cc1OC(C)=O)C[C@H]1Cc3cc(OC)c(OC(C)=O)cc3[C@@H]2[C@H]1COC(C)=O 238749838 BJPFPZPVPIZCAE-BSBLBABLSA-N 468.502 3.594 0 1 JHAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299876245 FHTXDUSHODAHNA-KKLJSPFTSA-N 494.632 3.808 0 1 JHAF CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CC1 503983733 PXSKUBSCMWNIPS-RRQBYKGVSA-N 489.660 3.984 0 1 JHAF biogenic CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(OC(C)C)cc3[nH]2)C(C)C)cc1 586932908 LHBCZOPGBAGVPY-QFIPXVFZSA-N 458.584 3.662 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c3c2)cc1 587091256 COMMZUXYHQOIBL-LLVKDONJSA-N 456.446 3.502 0 1 JHAF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C)OC 587587140 FVGTUNUKTYRFAE-HFZDXXHNSA-N 480.517 3.563 0 1 JHAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ncccc1S(=O)(=O)N1CCCC1 587659178 YUOSPQCLFIOVBE-UHFFFAOYSA-N 468.485 3.510 0 1 JHAF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CCN1CCOCC1 587748656 AWOCESVKOYZMFW-PEBXRYMYSA-N 450.396 3.962 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC2OCCO2)([C@@H](C)NC(=O)OC(C)(C)C)N1 587751897 ZVNGBMUNNGWLAT-SQHYZVFZSA-N 473.383 3.994 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1 587761269 OYPSJRPNSGTIDU-BFKBOQTRSA-N 457.340 3.802 0 1 JHAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCN1CCN(C)CC1 587764413 FDBVOXKMUCUTGW-UPCLLVRISA-N 492.433 3.847 0 1 JHAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccn2)(c2cn(-c3nc(C)cc(C)n3)nn2)N1 962938877 ADSOJAUBTTYEPV-HFJWLAOPSA-N 450.550 3.767 0 1 JHAF COC(=O)CN1C=C[C@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)c2cccc(C(F)(F)F)c21 963023713 KMWIYZQUAQCXNG-QKFKETGDSA-N 457.452 3.509 0 1 JHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12c1ccc(O)cc1C(=O)c1ccc(O)cc12 963139812 IEZQNHWKOOYFQV-DFBJGRDBSA-N 494.525 3.637 0 1 JHAF COc1cc2c(cc1OC)[C@H](c1cc(F)ccc1C(=O)O)N(C(=O)c1ccccc1N)CC2 963158774 NUKOMZGITRLICQ-HSZRJFAPSA-N 450.466 3.911 0 1 JHAF COc1cc(CN2CCN(c3ccccn3)CC2)c2cc3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2 1857536714 HLPVAUDCVHVGLI-UHFFFAOYSA-N 496.567 3.631 0 1 JHAF CCc1cccc(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl 1857552207 OIRZLTZLOKARTG-FQEVSTJZSA-N 455.002 3.687 0 1 JHAF CCn1ccc(=NC(=O)c2ccc3c(c2)nc(C(O)(c2ccccc2)c2ccccc2)n3C)[nH]1 1857593399 KSGNLLJAZOLRQH-UHFFFAOYSA-N 451.530 3.748 0 1 JHAF Cc1ccccc1S(=O)(=O)Nc1ccc([C@@]2(O)CSC(=S)N2Cc2cccnc2)cc1 1857749447 CJKUMEOTAPQABS-QFIPXVFZSA-N 471.629 3.870 0 1 JHAF O=C(N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1)c1ccccc1 2356841963 MJUJZAXGJNVCQZ-HYBUGGRVSA-N 453.498 3.528 0 1 JHAF O=C([C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2cccc(Cl)c2)CC1 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C[C@H]1CCCCN1CCCNc1ncc(C(=O)NCCc2ccccc2)c(NC[C@@H]2CCCO2)n1 45320140 FCEOOKKZILVMGX-GMAHTHKFSA-N 480.657 3.716 0 1 JHAF CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NCCCCC 49053428 BRHVOYKWQOTEQD-QFIPXVFZSA-N 475.655 3.880 0 1 JHAF CCCCN1CCC(COC(=O)c2cc(I)c(NC)c3c2OCCO3)CC1 64548617 FYCHFVJHZAFFDP-UHFFFAOYSA-N 488.366 3.773 0 1 JHAF O=C1NCCCc2[nH]c3c(ccc4cnc(-c5ccccc5OCCN5CCOCC5)cc43)c21 72109025 WJGWSDPFNWNVTL-UHFFFAOYSA-N 456.546 3.770 0 1 JHAF O=C(NCc1ccccc1)[C@H]1CNCC(=O)N1c1ccc(CCCOc2cccc(Cl)c2)cc1 82155373 NHHPMCKZOKYDDW-RUZDIDTESA-N 477.992 3.973 0 1 JHAF CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 95594380 CPZIEKRKIASBDS-CZRIRQFQSA-N 481.559 3.718 0 1 JHAF CCCC(=O)N1CC2(CCN(C(=O)CC3CC3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95793790 OFUUZJKMTPLZMC-QFIPXVFZSA-N 467.610 3.523 0 1 JHAF O=C(NC1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95869586 VEXUJKASBHBIDZ-SONWIMMPSA-N 451.542 3.506 0 1 JHAF 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UDCMFXADQVNQQM-UHFFFAOYSA-N 469.973 3.567 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNS(=O)(=O)C(C)C)C=C2C)cc1 30880588 WLLFATIQJPZEKU-FUDKSRODSA-N 450.645 3.884 0 1 JHAF biogenic COc1cc2c(cc1OC)[C@@H](Cc1ccc3c(c1)OCO3)N(CC(=O)NCc1ccccc1)CC2 40423566 QONDXCRQUGCFSH-HSZRJFAPSA-N 474.557 3.891 0 1 JHAF CCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1 45168960 HTPHKURJXXXLJA-RRPNLBNLSA-N 462.590 3.976 0 1 JHAF CC(C)NC[C@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1 66259044 QJCNXDZONNGTKP-LPHOPBHVSA-N 460.047 3.868 0 1 JHAF C[C@@H](NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)[C@@H](c1ccccc1Cl)N1CCOCC1 66262729 VPBZONWSTONHKV-YJYMSZOUSA-N 454.329 3.649 0 1 JHAF O=C(NCc1ccc(Cc2ccccc2)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1 71333130 IHEGKZYHPRGYTG-WXFUMESZSA-N 499.032 3.694 0 1 JHAF CC(=O)N1CCN(c2ncc(C(=O)N3CCCC3)c(-c3ccc(-c4ccccc4)cc3)n2)CC1 82159319 WMLNUONXMVRXSK-UHFFFAOYSA-N 455.562 3.715 0 1 JHAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=S)NC)CC(C)(C)O2 82174136 CEULEUBZRSFGSQ-HXUWFJFHSA-N 474.671 3.638 0 1 JHAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95675725 VDBDKUPLXIXHLN-UXPWSPDFSA-N 483.462 3.695 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1nccs1)[C@H](C)CO2 95693060 LLNFNSHBDLACGS-NJNPRVFISA-N 488.654 3.888 0 1 JHAF O=C(OCCCN1CCCN(CCCOC(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 95755464 WMTBYCBWGMRRQA-UHFFFAOYSA-N 460.521 3.767 0 1 JHAF COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95900607 MSQUSFAFSKSPPL-WELBPKCISA-N 480.439 3.907 0 1 JHAF CN(C)C(=O)c1cc2ccc(Nc3nccc(-c4cc(O[C@@H]5CC[C@H](O)C5)ccn4)n3)cc2[nH]1 145317223 MOCJRIPJFKIBSJ-ZWKOTPCHSA-N 458.522 3.758 0 1 JHAF CNS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 145420694 IGJWVHFNMFLYFG-UHFFFAOYSA-N 478.452 3.619 0 1 JHAF COCCNC(=O)c1ccc2c(c1)nc(-c1cnc(-c3ccc(Cl)cc3)[nH]1)n2CCOC 199570879 GALXSGLZQVWBNV-UHFFFAOYSA-N 453.930 3.769 0 1 JHAF in-vitro C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F 221664105 SYJIJRYLJLWTSU-HWWQOWPSSA-N 492.433 3.971 0 1 JHAF CNCc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1 299860004 ITZHMNIHOLLIFO-HNNXBMFYSA-N 462.984 4.000 0 1 JHAF O=C(O)c1nn(Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1I 587186451 WYBQCEPBUBYZRA-UHFFFAOYSA-N 470.576 3.783 0 1 JHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cccc(N)c5C(=O)O)[nH]c4c3)cc2)CC1 587251122 ZKWAYQDWNSSIPY-UHFFFAOYSA-N 484.560 3.510 0 1 JHAF Cn1nnnc1COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587540643 BGBTZADZGCYPDT-NFBKMPQASA-N 464.865 3.851 0 1 JHAF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CCN1CCOCC1 587748654 AWOCESVKOYZMFW-FPTDNZKUSA-N 450.396 3.962 0 1 JHAF COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587767196 JEBDBDAIKPWWNS-BFKBOQTRSA-N 457.340 3.500 0 1 JHAF CCOC(=O)[C@@]1(c2ccc3c(c2)OCCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587835243 OMYSUYOLGPCJMG-QKVFXAPYSA-N 450.304 3.700 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CC12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587869446 IOEOHWNMIJAJLQ-BXBLUCELSA-N 487.486 3.985 0 1 JHAF CCOC(=O)c1cccc([C@]2(c3ccc(CN4CCOCC4)cc3)NCCc3c(C)ccnc32)c1 963074891 YMSRHYRHTMMWHV-LJAQVGFWSA-N 471.601 3.837 0 1 JHAF C[C@H](Oc1ccc(F)cc1)[C@]1(C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963700964 HCOKWZIZTCNDNV-SMZOKDOUSA-N 492.547 3.622 0 1 JHAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)cn5)cc4)c12)CCC3 1857575065 QMHBRRSGZVUADI-UHFFFAOYSA-N 452.440 3.917 0 1 JHAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC(C)C)c2)o1 1857588721 YVQOFCJBGMUWCK-LJQANCHMSA-N 459.543 3.581 0 1 JHAF COc1ccc(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cc(Cl)c(O)cc2O)c(OC)c1 1857744610 LYFVXKISGIZCIL-OAQYLSRUSA-N 496.947 3.652 0 1 JHAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN(CC(=O)CCO)C3=O)C[C@H]1O 2356307298 RDFLFCUCUBDOBI-SQHAQQRYSA-N 471.594 3.827 0 1 JHAF CCCNC[C@H](CC)CC[C@H](O)C[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O 2356674027 ZPCOKAFMTVEPNK-VTZPFEBOSA-N 478.674 3.944 0 1 JHAF CCCCC[C@@H]1CC=C[C@H](O)C(C)(C)C(=O)[C@H](C)C=C(C)[C@@]2(C)C[C@@H](O)C[C@@](O)(CC(=O)O1)O2 2356680683 QUBSKLWDGQAZLF-BPKIOYBHSA-N 480.642 3.986 0 1 JHAF CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccccc2Cl)cc1 61896498 GOUKKRCSRDJPQA-HSZRJFAPSA-N 462.999 3.676 0 3 JHAF Cc1c(NC(=O)C2=CNN3C2=N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 104013382 WHAHQTCBIROETA-VQTJNVASSA-N 496.493 3.601 0 3 JHAF CN1C(=O)[C@H]([C@@]2(O)C(=O)N(Cc3ccccc3)c3cc(Br)ccc32)c2ccccc21 206045613 VJQZVKPPXYWNML-ZJSXRUAMSA-N 463.331 3.944 0 3 JHAF N=C(N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(F)(F)F)c1 13442353 WAXJHHIORWYCRK-CPNJWEJPSA-N 488.491 3.869 0 1 JHAF CCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28976050 IDSNSUWRAQDGGL-CYBMUJFWSA-N 461.367 3.816 0 1 JHAF CCOC(=O)C1=C(COCCOC)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl 38380347 VDHXBYFUTPMXSB-QGZVFWFLSA-N 453.923 3.507 0 1 JHAF COC(=O)Nc1cc2oc3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3c2cc1Br 40845881 HFUOQSPXLWRCGA-QGZVFWFLSA-N 499.339 3.914 0 1 JHAF Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1 59545793 FBYQWTUWWOQMNT-SOGBHIHOSA-N 466.991 3.517 0 1 JHAF O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 64696457 UIFUPQIPTZVOAQ-UHFFFAOYSA-N 493.869 3.576 0 1 JHAF COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3cccc(C)c3)CC2)nc1N 72175057 AUYPQVWMDCSGDA-UHFFFAOYSA-N 460.538 3.715 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)C1CC1 95678710 GOHLAUSVLSRLLT-XHNVNVPESA-N 450.579 3.580 0 1 JHAF CCOC(=O)C(C(=O)OCC)c1nc(NS(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2n1 95872304 ZYGUVXFPBWPSDB-UHFFFAOYSA-N 485.562 3.566 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1 95892125 YGUFTQFNTCYJBX-LSWJPFSZSA-N 499.995 3.889 0 1 JHAF COC(=O)c1ccccc1OC[C@@H](O)CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 103284394 FKNPIOJBJMZSKK-KRWDZBQOSA-N 453.457 3.775 0 1 JHAF COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)cc2)c1 103301122 RDWXAYPFKXNRFF-VOTSOKGWSA-N 488.588 3.518 0 1 JHAF COc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)ccc1Cl 114180642 OZSKJGMNEBFPSZ-HOCLYGCPSA-N 487.004 3.663 0 1 JHAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1 116252750 QYIDDLLWTRUYOE-QHCPKHFHSA-N 465.303 3.629 0 1 JHAF CCc1cccc(-c2c(F)cccc2[C@@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCN)C2)c1 144381282 AMFATTWGQOSGRT-SKCUWOTOSA-N 499.627 3.966 0 1 JHAF CC1(C(=O)N[C@@H](CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)C(=O)O)CCCCC1 149202271 BQIRKRXYFAKFJD-QFIPXVFZSA-N 484.641 3.541 0 1 JHAF OCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@@H]3CCCc4cccnc43)c21 149496678 PLCLLBVMKOLHCX-MUUNZHRXSA-N 498.675 3.752 0 1 JHAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OCC(F)(F)F)c2)n(-c2ccc(F)cc2)n1 169707151 MJTAQCAEBIPHPQ-ACJLOTCBSA-N 476.430 3.940 0 1 JHAF Cc1cc(C(F)F)n2nc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)nc2n1 169707898 RPUVSKBCFBLZLN-UHFFFAOYSA-N 491.462 3.574 0 1 JHAF O=C(N[C@H]1COCCN(CCc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205034056 PQUGCEOVPBJRON-LJQANCHMSA-N 477.515 3.576 0 1 JHAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cc(Cl)cc(Cl)c1 205993844 VNXRLRWKODRZOV-HXUWFJFHSA-N 461.349 3.785 0 1 JHAF C[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CCN1CC1CC1 219207950 SIMJTPTVYRLFAT-SFHVURJKSA-N 486.624 3.503 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](Nc3cccc(C(F)(F)F)c3)C2)c1 220559877 VNSGJPJUJSVBHV-MOPGFXCFSA-N 468.476 3.847 0 1 JHAF C[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(=O)OC(C)(C)C 224775572 GHLASHAXIYTPTP-AWEZNQCLSA-N 472.542 3.540 0 1 JHAF C[C@@]1(c2cccc(S(=O)(=O)NCCC(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369551 KJHAXXKFHGSEOK-ZCYQVOJMSA-N 499.516 3.559 0 1 JHAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587760221 JUAYOGAWVOSUGP-VKXQYLOKSA-N 473.342 3.839 0 1 JHAF CCN(CC)C(=O)COc1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962646964 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CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4039012 XVKLRASSOHGTFR-SCWSEQNSSA-N 478.362 3.633 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCN(CC)CC 4039351 GJGJRDOYGARLBX-NOZRDPDXSA-N 452.599 3.701 0 1 JHAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1 4310285 XBWNXHFKTDPRAC-MHXAIHSWSA-N 458.942 3.869 0 1 JHAF Cn1c(=O)n2c(CN3CCN(c4ccccc4Cl)CC3)c(Br)nc2c2ccccc21 13780723 JEEXAOJJGUXOFH-UHFFFAOYSA-N 486.801 3.924 0 1 JHAF CNC(=O)c1cc(F)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl 29058905 YQZMUBZXOFHOQJ-UHFFFAOYSA-N 466.698 3.743 0 1 JHAF C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCC#N)C(=O)CCl 40455016 LVXPBEZHZZIQHO-ZROYSQKBSA-N 491.987 3.997 0 1 JHAF CC(C)C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC(C)C 43746574 OIBQRBYICXBGJW-ARNLJNQMSA-N 472.589 3.693 0 1 JHAF biogenic CC(=O)OC[C@@]1(C(=O)O)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@]4(O)COC(=O)C(C)C 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COCCCS(=O)(=O)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148537956 FFLZLJOHSUNEAH-IBGZPJMESA-N 456.564 3.617 0 1 JHAF CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291367 FQGPUYVMNXDMGB-SGXKBVARSA-N 464.392 3.756 0 1 JHAF COCCOCO[C@@H]1/C=C/[C@@H](OC(C)=O)[C@@H](OC(C)=O)/C=C/[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C 169337154 NQCBVOZPBRFMSA-BPRJWWJASA-N 480.598 3.749 0 1 JHAF COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696882 RYDPAQSRYQSWJJ-OAQYLSRUSA-N 459.506 3.796 0 1 JHAF CC(C)(Cn1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O 200506882 GWKWQVXRPIJDAM-UHFFFAOYSA-N 496.873 3.980 0 1 JHAF Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)([C@H](C)O)C3 473145207 PJDJHOJIOCPXKM-LFPIHBKWSA-N 499.402 3.877 0 1 JHAF COC(=O)c1ccnc2[nH]c(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)nc12 586915839 RWYZVFXEKZCVKH-LFYBBSHMSA-N 451.479 3.559 0 1 JHAF Cc1onc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)c1COc1ccc(Cl)cc1 587076317 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O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1[C@H](c1ccccc1Cl)N1CCOCC1 25940469 NVZZXTOSSAESJJ-IBGZPJMESA-N 477.352 3.650 0 3 JHAF NS(=O)(=O)c1ccc(CCNc2nn3c(-c4cccc(OC(F)(F)F)c4)cnc3s2)cc1 61908307 FELMWJJDHOMIKH-UHFFFAOYSA-N 483.497 3.658 0 3 JHAF COc1ccc([C@@H](C(=O)N(C)C2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2ncn[nH]2)cc1OC 201469217 UAZLRTCYAZDDPY-QHCPKHFHSA-N 495.555 3.746 0 3 JHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1OC 767643 FZWZGMRHWTTXPL-GMAHTHKFSA-N 461.518 3.703 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769758 PYEMGGODWUAKAC-TZIWHRDSSA-N 492.389 3.881 0 1 JHAF CCN(CC)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(c2ccccn2)c2ccccc21 13733008 JMPBEXMAAHRJQV-SANMLTNESA-N 498.587 3.590 0 1 JHAF O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)C2)cc1)C1CC1 13859888 BTCOIJOGNYPDOY-FQEVSTJZSA-N 462.999 3.754 0 1 JHAF Nc1nc2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2nc1-c1ccccc1 17224350 WNFGDTRSSXVNNW-NRFANRHFSA-N 499.527 3.539 0 1 JHAF C1=N\CCN2CCN(CC/N=C\c3ccc(cc3)OCc3cccc(n3)COc3ccc/1cc3)CC2 22860067 MENAGVQJXHSTPE-LONJPSTNSA-N 483.616 3.709 0 1 JHAF OC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 29129002 OOWWSELYEWEGFH-UHFFFAOYSA-N 495.971 3.559 0 1 JHAF CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccc(O)cc2)c2ccccc12)C(=O)O 34742738 SKYMFDAZOVUQPL-BDYUSTAISA-N 485.584 3.680 0 1 JHAF biogenic C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 45357776 WEEIYDPFNLRICS-OAQYLSRUSA-N 479.588 3.541 0 1 JHAF O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1 73278774 QCCHEBRTWDZGAB-UHFFFAOYSA-N 459.015 3.769 0 1 JHAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3cc(OC)ccc3OC)cs2)CC1 82194235 UCFFVRQVTQXVNN-FQEVSTJZSA-N 488.610 3.533 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCO)cc1 82197414 UHCUWDFVTKTTAW-FWGZNQTOSA-N 464.606 3.551 0 1 JHAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 95666032 XFCOUNXFUZOEJO-YXOQKGKWSA-N 485.625 3.974 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2 95709270 JCOLJGTTWDEFNT-WOVHNISZSA-N 474.605 3.804 0 1 JHAF COc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1 95877133 KAWIPUFCWVTOPB-KLJDGLGGSA-N 457.574 3.822 0 1 JHAF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(=O)[C@H]5[C@H](O)C[C@]43C)[C@H]2[C@]1(C)O 95919200 KSEJPQILPDYVFW-JXTYVKNXSA-N 474.638 3.718 0 1 JHAF biogenic,in-vitro C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 104634582 AWUAPWOAMMVNEY-DSBYRVASSA-N 488.584 3.563 0 1 JHAF COCCNS(=O)(=O)CCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114981010 SCHHYAJELTZZQH-DEOSSOPVSA-N 493.069 3.983 0 1 JHAF CCc1nn(Cc2cccc(OCCCN)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 117878466 ARZVFJGPRSELGZ-UHFFFAOYSA-N 469.549 3.670 0 1 JHAF COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1 138193931 BIBNTEBNVNUTNS-UHFFFAOYSA-N 468.510 3.857 0 1 JHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc4cccc(F)c4n3)c2)c2cncnc21 169707669 AVOURDCRMJLXLT-UHFFFAOYSA-N 457.469 3.766 0 1 JHAF Cc1cc(Nc2nc(=O)n(CCCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)ccc1OC(C)C 200515268 BXLWUDHFHPTRAG-UHFFFAOYSA-N 486.956 3.811 0 1 JHAF COc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1 221060064 SONGOEGXZMHNRJ-QGTPRVQTSA-N 458.444 3.547 0 1 JHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(C(C)=O)c3)cc2[nH]1 231495318 AAINHBFUHPNAPW-RUZDIDTESA-N 456.458 3.798 0 1 JHAF CC(=O)N1CCN(C(=O)c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2ccc(C#N)cc2)CC1 299876227 FHANGQJQJSGUKL-HGYDTUITSA-N 486.620 3.802 0 1 JHAF CCc1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 586944740 VJMVNJFUILXNRL-UHFFFAOYSA-N 460.987 3.737 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(CCN(CCC(=O)O)Cc3ccccc3)nc2c1 587193202 FGZZOSBSQAMNHS-UHFFFAOYSA-N 460.328 3.631 0 1 JHAF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587198881 UTOZTLTVSAPDBW-UHFFFAOYSA-N 493.608 3.660 0 1 JHAF COC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1OC 587238056 AMPSWBAVVUUQTF-NDGOPHNLSA-N 459.543 3.913 0 1 JHAF CC(C)(C)OC(=O)CN1CC[C@@]2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587341092 VGDLOOFWZKJKPP-WSNOQYBDSA-N 485.508 3.520 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)C3CCN(c4ncccn4)CC3)c(=O)c3ccccc23)c(O)c1 587667512 MZNMAJXEBKWHRK-UHFFFAOYSA-N 498.587 3.962 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N3C[C@H](C(=O)O)CC3=O)c2)N1 587759605 HAADVWUZOJFRAC-MZOGBMEOSA-N 461.331 3.823 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C1CN3CCN(C1)CC2(Cc1ccccc1)C3 587794933 WRSLOHKDUOZLMG-BFRAVIDUSA-N 470.430 3.808 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CC(C)(C)CC(=O)O)[nH]c4c3)cc2)CC1 587955237 ITYVTSRHHIRPJU-UHFFFAOYSA-N 477.609 3.649 0 1 JHAF NC[C@@]1(C2CC2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962576209 SRXLFLBJYWHEBL-LEAFIULHSA-N 469.541 3.906 0 1 JHAF CCOC(=O)[C@@H]1S[C@H](c2ccccc2)SC[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962930098 KGYPFDDEMVKZKJ-TUACAJSNSA-N 456.633 3.840 0 1 JHAF CN1C(=O)C[C@@H]2CN[C@@](Cc3ccccc3)(c3c[nH]c(C(=O)N4CCSCC4)c3)c3cccc1c32 963036741 VGUBNCQJZAQXRB-NGOKVRLYSA-N 486.641 3.743 0 1 JHAF Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963237302 XLKNJMUHNGAIGN-DQEYMECFSA-N 464.529 3.818 0 1 JHAF CC[C@@H]1Cc2ccccc2[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963667319 NCHQSVFXSKYJTB-IURLTMSJSA-N 470.569 3.626 0 1 JHAF CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cc(OC)c(OC)cc3n(CCC)c2=O)cc1 1772578760 MPIXPRXCTZTZFV-UHFFFAOYSA-N 468.506 3.953 0 1 JHAF C[C@H]1C[C@H](Oc2n[nH]c3cc(NC(=O)N[C@@H](c4ccccc4)C(C)(C)O)ncc23)C[C@@H](C)O1 1772586522 WUIMDZOJLDXHHX-KJOVKWNASA-N 453.543 3.926 0 1 JHAF CCOc1cc(CN2CC3(CC(N4CC[C@H](C(=O)O)C4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1 1772620487 RJDJQVCTTXFITR-FQEVSTJZSA-N 497.567 3.985 0 1 JHAF COc1ncc(-c2ccc3c(c2)N(C(C)C)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1 1857585143 GDASEEYSUSMTQA-UHFFFAOYSA-N 471.510 3.831 0 1 JHAF COc1cc(C[C@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc(OC)c1OC 1857761412 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497.661 3.833 0 1 JHAF O=S(=O)(O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960094 MWMCGPQMZCQXHI-XMCHAPAWSA-N 461.565 3.504 0 1 JHAF Cc1c(Br)cnc2[nH]c([C@H](N)Cc3ccc(I)cc3)nc12 587185240 ZWGQMJISWIRORT-GFCCVEGCSA-N 457.113 3.876 0 1 JHAF CC(C)(C)OC(=O)N1C[C@]2(C[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350566 ZXAQIEYZNQOBJY-VUMVONDWSA-N 457.454 3.723 0 1 JHAF COc1cc2c3c(c1)O[C@@H](c1cccc(C(=O)NCCNC(=O)OCc4ccccc4)c1)[C@@H](C2)C3=O 587433010 OLDYEDVHHWHKNY-NVQXNPDNSA-N 486.524 3.840 0 1 JHAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OCC(N)=O 587691124 CBRURDVWJNZKSC-YYSFKGJASA-N 457.727 3.738 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(C(F)(F)F)nc2)N1 587713179 MNGUTRLDXHDCSM-BMLIUANNSA-N 481.309 3.824 0 1 JHAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C[C@]32N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587837965 AMDWFWKDNGTWHY-DBFNBLSLSA-N 479.415 3.967 0 1 JHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(S(=O)(=O)N(C)C)c1 587866775 PEGDOJWHGBHWAF-UHFFFAOYSA-N 467.469 3.906 0 1 JHAF COc1cc(CCNC[C@@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1 653842873 VAGMAHDJGBPZIB-HSZRJFAPSA-N 492.572 3.609 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1F 962634323 IHRCWKKDHVPIBN-URXFXBBRSA-N 489.544 3.853 0 1 JHAF COc1cccc(I)c1[C@@H]1N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640394 OQJDFNNURAIJST-CZUORRHYSA-N 493.219 3.887 0 1 JHAF CC(C)(C)OC(=O)Cn1cc([C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)nn1 962958570 QINICPFBGXSBRD-OAQYLSRUSA-N 466.504 3.554 0 1 JHAF CCOC(=O)c1ccc(C[C@H](CCC(=O)NOCc2ccc(OC(C)=O)cc2)C(=O)OCC)cc1 1772587623 LPANGVCMKDFBSH-QFIPXVFZSA-N 485.533 3.539 0 1 JHAF CN1CCC(c2ccc(C(=O)N3CCC4(CC3)C[C@H]4CNC(=O)N3Cc4ccncc4C3)cc2)CC1 1772599122 NYQBMXCFNZAXOA-SANMLTNESA-N 487.648 3.859 0 1 JHAF CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCCOC2)c(=O)n4C)cn1 1772631440 ABKGTFFKSJEJIQ-HXUWFJFHSA-N 461.566 3.632 0 1 JHAF COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C4[C@](O)(C[C@]12C)[C@@H]1CC(=O)C(C)(C)[C@H](C[C@H]3O)[C@@]41C 2356537156 ZEBQFRRQMRKCDY-QJYFQGKJSA-N 472.622 3.625 0 1 JHAF CC[C@@H](C)[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)c1nc2ccccc2[nH]1 2356766547 NFRMASRVTSUVHP-QVKFZJNVSA-N 453.539 3.872 0 1 JHAF C[C@@H](CCC(=O)N[C@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356866210 WOBPBTDFDODUKX-ZYCIEDOJSA-N 463.659 3.983 0 1 JHAF Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@H](C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br 13545595 ZNHPGRBAVSZGMA-ABSDTBQOSA-N 485.426 3.568 0 3 JHAF Cc1cc(C)c(S(=O)(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2ccc(-n3ccnc3)cc2)c(C)c1 199736791 MYRWDFMDWZFQMS-XWGVYQGASA-N 466.607 3.795 0 3 JHAF O=C(CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1 206053468 RDUONAQIEBCJPK-UHFFFAOYSA-N 470.451 3.622 0 3 JHAF COc1ccc(CCN[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC 776015 INICIONUCURSFR-FGZHOGPDSA-N 495.620 3.537 0 1 JHAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccccc2N)c1 791054 XKLIRMZVHBDCRB-WIOPSUGQSA-N 495.620 3.782 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4152930 DNEMHINEYMWPHR-KAQDMCDHSA-N 452.551 3.996 0 1 JHAF COc1ccc(-c2nc(C(=O)NCCN3CCOCC3)sc2-c2ccc(OC)cc2)cc1 13735862 SWQADURRHMUMCE-UHFFFAOYSA-N 453.564 3.556 0 1 JHAF C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C 28471111 JQWLMYLEGNFFMP-AFMDSPMNSA-N 452.551 3.857 0 1 JHAF CCCCn1c(=O)c2ccc(OC)nc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051097 YJVNUQUHBWRFGG-UHFFFAOYSA-N 455.522 3.902 0 1 JHAF COc1ccc2cc([C@@H](C)C(=O)OCCCCOC(=O)CCCN3CCN(C)CC3)ccc2c1 29253104 CRFOTIFBMBVZOO-OAQYLSRUSA-N 470.610 3.846 0 1 JHAF Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCN3CCN(c4ccccc4)CC3)c2n1 35050293 QLAITGAXZUUTPC-UHFFFAOYSA-N 473.621 3.590 0 1 JHAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CCO)C3)CC2)nc1 40406896 JXONLPOCIBGKJY-UHFFFAOYSA-N 477.634 3.929 0 1 JHAF Cc1cc([C@@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)ccc1Br 43128416 UJAZHUOSUCYRGF-IBGZPJMESA-N 459.319 3.630 0 1 JHAF C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1 49070262 KNLPKQCGTFMRRN-VWLOTQADSA-N 482.473 3.934 0 1 JHAF O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(CC1CC1)S(=O)(=O)c1ccc(F)cc1)CC2 66104629 ONYPZLDHENOVTO-GOSISDBHSA-N 456.539 3.823 0 1 JHAF CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3OC)c2C)cc1 72181557 YANZXFZVFXTTPR-QFIPXVFZSA-N 453.583 3.827 0 1 JHAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)NCc4ccco4)C3)cs2)c1 82081225 HQDSOOJJPCUBLZ-HNNXBMFYSA-N 455.536 3.589 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)O)co2)cc1 82088086 WAJRPYUBKBUJAA-FQEVSTJZSA-N 465.506 3.930 0 1 JHAF Cc1ncsc1CCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@H](C)CN2 82211656 BPBMAGPGHKGARZ-GFCCVEGCSA-N 481.500 3.515 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccnc1 95699628 FFYQIJPDCLHYEM-WZOHSFFVSA-N 464.610 3.786 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2OC[C@H](C)NC[C@@H]1C 95868264 IDXVVRWJPVHXLQ-WCJKSRRJSA-N 458.534 3.563 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2 95888632 JCDCQLSRLVBDQV-XKCSPQBFSA-N 480.565 3.626 0 1 JHAF O=C(OCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21)N1CCS(=O)(=O)CC1 96938374 RPLMXJCLSUVMAV-UHFFFAOYSA-N 497.617 3.678 0 1 JHAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(NC(=O)[C@H]3CCOC3)cc2F)CC1 103227820 MSJRDCWZJJRJIG-OFVILXPXSA-N 482.600 3.532 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(NC(C)=O)c3)cc2[nH]1 137197485 UVVURFQONPQZLB-VWLOTQADSA-N 471.473 3.553 0 1 JHAF C[n+]1cccc2cc(NC(=O)COc3ccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21 169339741 PUIZKTTVSDXILB-UHFFFAOYSA-P 478.552 3.912 0 1 JHAF C=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 169347849 LKUKSZIGAYYENL-DQEYMECFSA-N 472.541 3.938 0 1 JHAF CC1(C)c2cc(N3CCOCC3)c(O[C@H]3CCOC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21 203812375 UIIAUYKLBQNDPL-KRWDZBQOSA-N 457.530 3.914 0 1 JHAF COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(S(C)(=O)=O)c4)nc3c2)c1 204170760 CNUXPGAXDUDMDQ-UHFFFAOYSA-N 479.562 3.866 0 1 JHAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 209733888 UXVSDVSUISWXKD-ZEQRLZLVSA-N 479.533 3.891 0 1 JHAF CN1CCC(Nc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1 221271984 WZCTXQMOEVOZRQ-IBGZPJMESA-N 473.560 3.603 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCC(C)(O)CC3)cc2)n1 222611981 AOINBJOSEWSYSM-GHTZIAJQSA-N 453.587 3.978 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342672 GJRQYIHICGRZKF-QYXIYQDXSA-N 471.481 3.671 0 1 JHAF COc1cc2c3c(c1)O[C@@](C)(CC(=O)Nc1ccc(I)cc1)[C@@H](C2)C3=O 587427054 GNUVHXQUZPQOIR-YWZLYKJASA-N 463.271 3.835 0 1 JHAF O=C(O)c1cc(Br)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587549877 YRIMYZCNAHPOJY-KSFYIVLOSA-N 482.242 3.662 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557140 LVIWIWFJVKRXQU-RDPSFJRHSA-N 454.381 3.660 0 1 JHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc12 587615888 ZQIAUSGIBYIKPP-QVJSAIJNSA-N 491.525 3.508 0 1 JHAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587809302 SMZMFSNARSYQQO-VERVWZFWSA-N 482.346 3.955 0 1 JHAF C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(C)C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1 618013555 QUCBZMIVOCXREK-DBBLALLESA-N 452.624 3.701 0 1 JHAF CN(C)C1(C(=O)Nc2ccc(OC(F)F)cc2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653847671 UYPFVVTZNUIZNF-UHFFFAOYSA-N 484.551 3.977 0 1 JHAF Cc1c2c(nn1C)[C@](c1cccc(CN3CCCCC3)c1)(c1ccc(F)cc1F)N[C@@H](C(=O)O)C2 962705886 FXZUFWNMYMHGNS-SQHAQQRYSA-N 480.559 3.883 0 1 JHAF O=C(O)c1cc([C@]2(c3cccc(Br)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c[nH]1 963234537 QRWJBCKDCMMXKY-QPPBQGQZSA-N 492.329 3.914 0 1 JHAF CCOC(=O)[C@]1(c2ccc(Br)cc2F)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963636124 PNAYZTWRJBOJGK-LAJNKCICSA-N 452.320 3.946 0 1 JHAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@]2(Cc3cccc4cccc2c34)N1 963664993 FPXUEJVHFSXOMN-JCGRVDTESA-N 478.548 3.672 0 1 JHAF COC(=O)[C@H]1SCC[C@@]12c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963928867 PMXMBCKSCWHWON-VGOFRKELSA-N 473.986 3.703 0 1 JHAF O=C1NCCC=CCCC[C@@H](C(=O)NCc2ccccc2)C(=O)Cc2c(Cl)c(O)cc(O)c21 1857566897 POTAVWZRFSZHOW-QGZVFWFLSA-N 470.953 3.655 0 1 JHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(F)(F)F)cn1 1857567795 XZOOOMFZODUFSS-UHFFFAOYSA-N 482.466 3.925 0 1 JHAF Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)s1 1857607173 COGCORROFSOJTQ-UHFFFAOYSA-N 464.591 3.733 0 1 JHAF COc1ccc(-c2c(NC(=O)CN)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857617772 FJKCUMICBMIAPS-UHFFFAOYSA-N 465.513 3.929 0 1 JHAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[N@]2[C@H]3C=C[C@@]14CC[C@@H]1C[C@@H]5C[C@H](O)C6(CCCC6)[C@@H]5N[C@@H]1[C@@H]4[C@]32O 2356368787 OJUUBNUQDFUPFZ-COLDPAKPSA-N 474.645 3.612 0 1 JHAF CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)C=Cc2ccccc2)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356428552 PIKYWSMFUHQKOS-WYMJOSIYSA-N 489.616 3.920 0 1 JHAF COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 72139419 ATUVMDJXURYCAD-SANMLTNESA-N 495.587 3.800 0 3 JHAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1OC 769413 IYNLWHFUQNAVEB-ZNLUXHQJSA-N 490.398 3.503 0 1 JHAF NCCCC[C@H](O[P@@](=O)(O)CCCCc1ccccc1)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 3788777 XZOFDMDOSZTUKC-MLCQCVOFSA-N 494.569 3.953 0 1 JHAF CC(=O)OC(C)(C)[C@@H]1CC[C@](C)([C@H](O)COc2ccc(CCNC(=O)c3ccccc3)cc2)O1 5850320 GFABGVSRKCKLKA-ONBPZOJHSA-N 469.578 3.678 0 1 JHAF biogenic,in-vitro O=C(NC1CCCCC1)O[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3ccc(-c4ccccc4)cc3)CO[C@H]21 25415399 DQRNBBGJBAACAP-KIHHCIJBSA-N 475.549 3.773 0 1 JHAF biogenic O=C(O)C[C@@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnn(-c2ccccc2)c1 28568867 AZPMNBDRAVVHOL-LJQANCHMSA-N 472.549 3.985 0 1 JHAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2cc(-c3ccsc3)ccc2C[C@H]1C(=O)O 29463775 XJUFWAWETNPMLY-PKTZIBPZSA-N 450.560 3.645 0 1 JHAF COC(=O)CCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12 36242958 MUWBQLYNPGYQGE-UHFFFAOYSA-N 453.502 3.569 0 1 JHAF NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2ccccc2)n1 40952219 KYMADELXCHTVCR-IBGZPJMESA-N 474.608 3.741 0 1 JHAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(c6ccccn6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O 40972597 MPOCSLPMEQYICD-ADWUDYDCSA-N 453.671 3.947 0 1 JHAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)c2ccccc21 45288727 MOSLKEUUIHLPPL-UHFFFAOYSA-N 469.592 3.550 0 1 JHAF CN1CCN(CCCNC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1 82074946 BKJRTMHSMOQSIA-UHFFFAOYSA-N 464.410 3.747 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@H](CO)CCCCNC(=O)OCc3ccccc3)co2)cc1 82088088 AYCXJVOLHKNKEE-NRFANRHFSA-N 451.523 3.837 0 1 JHAF CCN(C)C(=O)c1cnc(NCCc2ccccc2OC)nc1-c1cc(OC)c(OC)c(OC)c1 82144975 HJLFWEXPKHUHJR-UHFFFAOYSA-N 480.565 3.925 0 1 JHAF COc1cc(OC)nc(NC(=O)CSc2nnc(-c3cccnc3SCc3ccccc3)o2)n1 95590903 QMVMRHJCWUPAMI-UHFFFAOYSA-N 496.574 3.962 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2ncc(C3=CCCCC3)cc2C1=O 95699623 FFYQIJPDCLHYEM-OHUGHZGNSA-N 464.610 3.786 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H]1CO2 95891469 QGPGDZBDPLAGRD-ODGPQVTHSA-N 497.567 3.507 0 1 JHAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)Nc1ccccc1F 95899737 FFPQCQKYNLBSFI-WPSJIRAHSA-N 483.540 3.867 0 1 JHAF CCCCCC[C@@H](CCCCC[C@H](O)C(N)=O)OC(=O)[C@@H]1CC=CN1C(=O)c1ccccc1O 103230327 HDPPSWUQDQXSJU-RRPUWOKSSA-N 474.598 3.799 0 1 JHAF C[C@H]1CN(c2ccc3[nH]c(-c4n[nH]c5ccc(NC(=O)[C@@H]6CC6(F)F)cc45)nc3c2)CCO1 146977322 ZBBDKEHQTOTGRO-LRDDRELGSA-N 452.465 3.925 0 1 JHAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OCC(=O)O 169695147 CVKQUDSUCQHYBN-VXKWHMMOSA-N 476.485 3.693 0 1 JHAF Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 220739135 NLRKKGQQNSZMJI-UHFFFAOYSA-N 472.467 3.863 0 1 JHAF CCN(CC)[C@H]1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)C1 221368004 GYXIWAUJTCPXPZ-FQEVSTJZSA-N 474.613 3.503 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC 299876240 FHSAMTLIGWVLRK-JEEBJRHZSA-N 488.968 3.877 0 1 JHAF 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 504781944 KVFNXTACKHFLKO-UVNRYSDNSA-N 455.595 3.908 0 1 JHAF biogenic CNS(=O)(=O)c1ccc(CCc2nc3c(Br)ccc(Br)c3[nH]2)cc1 586946112 GYTMNJVJOKQMBR-UHFFFAOYSA-N 473.190 3.781 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587026717 MIJCUMZFFKSOGB-NDXORKPFSA-N 472.636 3.950 0 1 JHAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(Cl)c(OC(F)(F)F)cc2[nH]1 587180494 SARISJCXHXXXEU-UHFFFAOYSA-N 486.575 3.818 0 1 JHAF CC(=O)Oc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1OC(C)=O 962917562 FWBVBGRVIAJEDU-HOFKKMOUSA-N 491.496 3.898 0 1 JHAF Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962929845 UXLRMYGCQRFMSZ-GBXCKJPGSA-N 450.878 3.941 0 1 JHAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCCOC(F)(F)F)c2cn1)c1ccccc1 1772612815 BNBZWUHLPPHGKH-INIZCTEOSA-N 453.421 3.507 0 1 JHAF COC1=C[C@H](N(CCO)c2ccc3ncc(-c4cn(C)nc4C(F)(F)F)nc3c2)CC(OC)=C1 1772637700 YGSJOHAJXSRCHZ-HNNXBMFYSA-N 475.471 3.681 0 1 JHAF O=C1c2cc(-c3ccnc(NC4CCNCC4)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1 1857585058 REBALKOHWRNJJP-HSZRJFAPSA-N 463.969 3.650 0 1 JHAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)cc2F)C1 4208486 HWKQDSARYWLSRR-LRQRDZAKSA-N 464.324 3.961 0 1 JHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(Cl)cc3)=NO2)cc1 13489859 CXPTVVONZGKXCK-HXUWFJFHSA-N 455.923 3.786 0 1 JHAF COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(N)=O 13776658 MCLRIKNCDVUKFZ-UHFFFAOYSA-N 467.485 3.687 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)C(=O)[C@]31C 15956185 MMPRKMGNJFBEBT-IYFHLELXSA-N 488.588 3.738 0 1 JHAF biogenic CCOc1ccc(N/C(=C(C(/Cl)=C(/Cl)NCCN)\[N+](=O)[O-])n2nnc3ccccc32)cc1 33917311 UKVFYPDFKHLLBP-XPWSMXQVSA-N 478.340 3.540 0 1 JHAF O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccccc2Cl)c2ccc(O)nc2c1=O 73161732 UNGQNTDJVDRKJH-UHFFFAOYSA-N 490.947 3.893 0 1 JHAF COc1cc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2-c2nc(C)c(C)s2)cc(OC)c1OC 82167109 HWRUCOJUELKBLA-OAHLLOKOSA-N 483.594 3.611 0 1 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 82180826 PXGMTFIYNMAREG-RBBKRZOGSA-N 473.614 3.800 0 1 JHAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(C)=O)CC1(CCCCC1)O2 82181269 BVOLOQAYHAPMSM-DEOSSOPVSA-N 499.652 3.840 0 1 JHAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)Nc1ccc(C(=O)NCCc2ccccc2)cc1 84668435 LVAALQFUIVMQGQ-UHFFFAOYSA-N 472.524 3.760 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1nccs1)[C@H](C)CO2 95692728 LLNFNSHBDLACGS-HMFYCAOWSA-N 488.654 3.888 0 1 JHAF CC1=C[C@@H]([C@H]2O[C@@H]3Cc4c(ccc5c4C=C[C@H]4C(C)(C)O[C@@H]6CC(=O)O[C@]46C5)[C@@H]3[C@@H]2C)OC1=O 96085556 JGSLSHOXBXVVTQ-NEUKEVNNSA-N 462.542 3.650 0 1 JHAF in-vitro O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C2=NO[C@@H](COCC(F)(F)F)C2)cc1 103203725 ICFLESWIPINVIA-CYBMUJFWSA-N 457.355 3.999 0 1 JHAF O=C(C[C@@H]1CCCCO1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147543381 SGAVDPALLQJHPW-BDTNDASRSA-N 457.615 3.562 0 1 JHAF COCCCS(=O)(=O)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148537716 FFLZLJOHSUNEAH-LJQANCHMSA-N 456.564 3.617 0 1 JHAF COCCOc1ccc(-c2ccc(COc3ncccc3C(=O)NC3CCN(C)CC3)nc2)c(C)c1 169349163 PSEFPLQRRLXRCB-UHFFFAOYSA-N 490.604 3.880 0 1 JHAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 299874046 ATXDVVWONZYVMN-QQSVUBKYSA-N 494.632 3.943 0 1 JHAF N=C(O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cc(O)ccc21 473165293 WXPYCBKZYKWGQO-DPMMWBKBSA-N 485.903 3.791 0 1 JHAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4ccc(O)c5c4c(c3C[C@@H]2CN1C(=O)OC)-c1ccccc1C5=O 586988418 RAAXTGFBCNGNPK-ZSDSOXJFSA-N 486.524 3.887 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@H]2CO[C@H](C1)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333257 BUHUSXDRNDBYDR-UYJSTHFGSA-N 455.482 3.895 0 1 JHAF Nc1c(S(=O)(=O)O)ccc2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587531979 KDFFZBMBUVBHNJ-SANMLTNESA-N 475.522 3.848 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587725672 RDLBGVGVNSNOPC-FIKIJFGZSA-N 468.294 3.911 0 1 JHAF COc1ccc(-c2ccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c(O)c2)cc1OC 587927049 MYVOMBPJWIKKLG-UHFFFAOYSA-N 453.520 3.870 0 1 JHAF COc1cc([C@H]2C3=C(COC3=O)N(Cc3ccco3)c3cc4c(cc32)OCO4)cc(OC)c1O 653823204 BMLLJVNKDWDVLS-JOCHJYFZSA-N 463.442 3.694 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962643978 QTKHZVCZVOHDFF-AYWVHJORSA-N 498.579 3.846 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@]3(N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)[C@@]2(C)C1 962705179 UWZYGEDVYJJZEP-AEDXBCOSSA-N 458.452 3.916 0 1 JHAF COc1cc(Cl)cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c1OCC(=O)O 962931724 XWEFYAFHDCVGCQ-NZQKXSOJSA-N 499.903 3.998 0 1 JHAF NC(=O)COc1ccc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1Cl 962955382 KQODPKDPEGKFBM-HXUWFJFHSA-N 454.876 3.964 0 1 JHAF COc1ccc(OC)c([C@@]2(c3ccccc3OC(C)=O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963014788 AMNWJBMIQUAMFI-JMQGSBJISA-N 472.541 3.974 0 1 JHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc3ccccc3s2)C[C@@H]1c1ccccc1 1772576061 JCVBGURSLNLGDA-HXUWFJFHSA-N 455.605 3.511 0 1 JHAF CCOC(=O)N1CCN(C[C@H](O)COCC2=C(Cl)c3cc(C)c(C)cc3CCC2)CC1 1772584493 QAZDBIQLEHTESB-NRFANRHFSA-N 451.007 3.741 0 1 JHAF CCn1cc(-c2nc(NC(=O)c3ccccc3)n[nH]2)c(=O)c2cc(Br)c(C)nc21 1857590725 CLOVUVIHMGGWEF-UHFFFAOYSA-N 453.300 3.525 0 1 JHAF Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC[C@@H]4CN)cc(Cl)cc32)cc(C)c1F 1857647614 CAPZSPOPEHSYOZ-HXUWFJFHSA-N 471.024 3.831 0 1 JHAF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356791164 GLWHUZACQPVFDG-PEZDWLKBSA-N 466.703 3.742 0 1 JHAF CCCNC(=O)[C@@H](Cc1ccc(I)cc1)NC(=O)c1ccc2ccccc2n1 36389075 RBNHEVDZDSPJTF-HXUWFJFHSA-N 487.341 3.707 0 3 JHAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3C(=O)N2C)O1 201484271 WSYITYMPWKHPRF-NYSBEXSLSA-N 489.475 3.553 0 3 JHAF CC[C@@H](C)NC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3cc(Cl)ccc3OC)cc2c1=O 9490556 GRRSQNQYFPTVPU-CYBMUJFWSA-N 477.970 3.544 0 1 JHAF CN(CCOCCNC(=S)NC(=O)c1ccc2c(c1)-c1ccccc1C2=O)Cc1ccccc1 26749326 XSNGHMYVAVSAGU-UHFFFAOYSA-N 473.598 3.651 0 1 JHAF COC(=O)[C@@H]1[C@H](c2ccc(I)c(Br)c2)C[C@@H]2CC[C@H]1N2C 36271810 SOOWMMHWPWUDNC-UOVKNHIHSA-N 464.141 3.793 0 1 JHAF CC(=O)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C)CC2)c(C(=O)c2ccccc2)c1 45391148 XQWUFIYFBUXPPP-AREMUKBSSA-N 470.573 3.803 0 1 JHAF O=C(NCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1cccc(Cl)c1 71410689 DKSGYTMSPMXKJU-RBZQAINGSA-N 499.032 3.694 0 1 JHAF O=S(=O)(C1CCCCC1)N1CCC(N[C@@H](c2cnccn2)c2ccc(F)cc2F)CC1 72101688 YJCSCDYDKYXEAY-JOCHJYFZSA-N 450.555 3.561 0 1 JHAF Cc1cn2c(-c3cn[nH]c3)c(C3CC3)nc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 72125956 VJUPBVWRLCXMQW-UHFFFAOYSA-N 476.972 3.748 0 1 JHAF COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2-c2nc(C)c(C)s2)cc(OC)c1OC 82167011 FKMRTEWQFHXMKE-UHFFFAOYSA-N 483.594 3.578 0 1 JHAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1 82213458 QHDVKHYXDIJBRM-ZCYQVOJMSA-N 496.652 3.897 0 1 JHAF COc1cc(-c2nc(NCCNC(C)=O)ncc2-c2nc3ccccc3s2)cc(OC)c1OC 82219811 RSWCCORCKYJVJX-UHFFFAOYSA-N 479.562 3.994 0 1 JHAF COc1ncc(-c2cccc(F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 95560493 BVNSJFPYBJKGTL-UHFFFAOYSA-N 464.419 3.990 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccncc1)[C@@H](C)CO2 95690622 DCHCVUMEJAAHBI-RNHFSVANSA-N 497.640 3.619 0 1 JHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95866407 KDOGUMMXEBUIJK-SONWIMMPSA-N 463.484 3.835 0 1 JHAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccccc1 95884972 PETYMTNRVWKWCT-UARRHKHWSA-N 492.538 3.521 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCCCC3)CC[C@H]21 95893171 IFOOEWPAOUEVPY-SYYKKAFVSA-N 497.617 3.784 0 1 JHAF CC(C)n1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 101503559 UKAROZPZMLBYFI-USGHLHOHSA-N 472.593 3.840 0 1 JHAF Cc1ccc(C(C)(C)C[C@](O)(Cc2cc3cc(S(C)(=O)=O)ncc3[nH]2)C(F)(F)F)c(C(N)=O)c1 116918217 KBCDLIHQEVOPOI-JOCHJYFZSA-N 497.539 3.578 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(C(=O)c4ccc(Cl)cc4)CC3)n2)c1 118708243 BZPJAJUGSCULSN-UHFFFAOYSA-N 450.930 3.728 0 1 JHAF COC(=O)c1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1 144853128 KRDOSUICCPRVNO-OAQYLSRUSA-N 495.898 3.605 0 1 JHAF CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(Cl)c2)CC3)n1 169702311 PVTYROZWQZYJEZ-UHFFFAOYSA-N 462.989 3.722 0 1 JHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(F)c(OCC(F)(F)F)cc1F 221678459 YZZWVWNMONRDBU-ATEUNZGCSA-N 480.365 3.714 0 1 JHAF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)Nc2ccc(F)c(Cl)c2)C1 222102762 QACXLYVLYZAFCH-UHFFFAOYSA-N 467.892 3.675 0 1 JHAF CC(=O)OC[C@@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@@H](OCc4ccccc4)[C@@H]12)C(=O)OC3 238743873 DPXAKARHCFTMDE-RYJQUDHMSA-N 456.535 3.748 0 1 JHAF CCOCCCCN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)CC1 261146753 OADWCLOJIOMXLQ-UHFFFAOYSA-N 495.624 3.525 0 1 JHAF O=S(=O)(c1ccc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c2c1)N1CCOCC1 587158187 GUSYZFJHGHXEIL-UHFFFAOYSA-N 477.521 3.729 0 1 JHAF NC(=O)c1cccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587204346 QGEOKDIEOJJTDH-NRFANRHFSA-N 472.501 3.763 0 1 JHAF COc1ccc([C@H]2Oc3ccc(C)cc3[C@@]3(C2=O)c2ccsc2CCN3C(N)=O)c(OC)c1 962715194 QVTLLRARWFUWDK-RCZVLFRGSA-N 464.543 3.957 0 1 JHAF COc1ccc([C@@]2(CC3C(=O)CC(C)(C)CC3=O)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962892806 FATGRXUDSIMKBB-HFZDXXHNSA-N 453.510 3.641 0 1 JHAF CCC[C@@]1(c2c[nH]c(C(=O)NCc3ccc(F)cc3)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962917435 GZODWFUWBNHUIW-DHLKQENFSA-N 453.489 3.866 0 1 JHAF Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)n1 1772648065 DUCQOGDOCORWEG-OAQYLSRUSA-N 480.931 3.691 0 1 JHAF CC[C@H](CO)N=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(N2CCCc3ccccc3C2)n1 1857764399 NMXFXEZXHFIUDH-CQSZACIVSA-N 495.452 3.917 0 1 JHAF COc1cc(-c2cncc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)c2C)cc(OC)c1OC 1911585762 PRJLJTMHMXWVRQ-UHFFFAOYSA-N 468.575 3.985 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)c3cncnc3)C=C2C)cc1 2356440080 MMZUZUKKQWPADC-YZUZCNPQSA-N 450.583 3.776 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](C2=CN[C@H](N)C=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356832270 JUGUAISINNCUOM-RECWDRPOSA-N 462.546 3.863 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61927523 PIWUOUFAAYRLLQ-KRWDZBQOSA-N 481.810 3.747 0 3 JHAF O=C(Nc1ccccn1)[C@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1 2469084 BWWYYNZWRXOOKM-MRXNPFEDSA-N 452.355 3.564 0 1 JHAF COCCCN[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 2487619 KDTDCTLNYRJOQD-OAQYLSRUSA-N 456.583 3.905 0 1 JHAF O=C(c1cc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)ccc1Cl)N1CCN(c2ccccc2F)CC1 8682957 RLPYAKLRZJYNJW-YJEDKTMASA-N 481.955 3.977 0 1 JHAF CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)cc2C[C@@H]1C 9430620 BMNJIQXASJVPIR-GBTPPMEVSA-N 489.682 3.764 0 1 JHAF Cc1ccccc1-c1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 20537122 VRKFQQREZHYTFW-DEOSSOPVSA-N 467.639 3.558 0 1 JHAF C/C(=C(/F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2ncnc(N)c2c1 26179745 QONBQPBZXCABLB-HMAPJEAMSA-N 477.521 3.866 0 1 JHAF CCC[C@H](NC(=O)[C@](C)(CCC)NCCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O 26253122 SLCSAAHNPBPCAA-MCEYFSPLSA-N 466.711 3.796 0 1 JHAF CC(=O)N1CCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1 28827201 GTKCZSXHQIQSPL-SANMLTNESA-N 468.548 3.761 0 1 JHAF COc1nc(C)cnc1NS(=O)(=O)c1cccc(C(N)=O)c1-c1ccc(CC(C)C)cc1 29208883 VWGBCLUZCNNOOP-UHFFFAOYSA-N 454.552 3.559 0 1 JHAF COC(=O)NCC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1 58540884 FVUMKUISMZMAIP-UHFFFAOYSA-N 478.553 3.786 0 1 JHAF O=C(Nc1ccccc1)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1 66111684 LTWASHNAFBXXCC-QHCPKHFHSA-N 458.518 3.743 0 1 JHAF Cc1cc(C)c(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)c(C)c1 66123563 OABOHMUFTWQVJV-UHFFFAOYSA-N 477.630 3.836 0 1 JHAF O=S(=O)(Cc1ccccc1)N1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72186111 LLIIFWXOFHHLHC-JOCHJYFZSA-N 460.962 3.506 0 1 JHAF O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2ccccc2)n1 82071510 VRRANTMKBGWMJQ-JOCHJYFZSA-N 480.659 3.664 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CCc2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198688 IDIOUTSNJGQLHZ-HDYLNDSGSA-N 493.648 3.682 0 1 JHAF CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(OCCN5CCCC5)c4C)CC3)c12 84602159 VAPICOZQFYVJCT-UHFFFAOYSA-N 470.021 3.678 0 1 JHAF Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5cccn5)cc3)C4)nc2s1 84654097 NVNIXSSBXHXXSY-UHFFFAOYSA-N 460.607 3.557 0 1 JHAF NCCCC[C@H](N[C@@H](CNC(=O)Nc1ccccc1)Cc1ccccc1)C(=O)NCc1ccccc1 95564852 ZODXGQMZTNJRNV-SXOMAYOGSA-N 487.648 3.823 0 1 JHAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Br)cc3C2)C1 95594139 MNQOOKMQPFXMOG-BKSKZGTRSA-N 477.443 3.676 0 1 JHAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO 95678185 XCDRDXJNPKYISK-NYSBEXSLSA-N 496.391 3.739 0 1 JHAF O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95875698 QUOXIPRDJDALTM-UNCTUWKVSA-N 459.565 3.882 0 1 JHAF CN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@@H]2CO 95879355 ASXKBFMQLIXKLY-RXIOLPMVSA-N 497.639 3.590 0 1 JHAF COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)c1 96922294 RDKLGCPXEDPZSY-UHFFFAOYSA-N 492.576 3.730 0 1 JHAF Cc1ccc(OCc2nnc(S)n2N2C(=O)CS[C@H]2c2c[nH]nc2-c2ccc(F)cc2)cc1 103183264 ZHXQUXJRUZASKO-NRFANRHFSA-N 482.566 3.894 0 1 JHAF COc1nc(-c2nn(C)c3nc(OCC(=O)N[C@@H](C)c4ccc(C)cc4)cc(C)c23)cs1 117512323 JBVHBPMXFJEBSE-HNNXBMFYSA-N 451.552 3.973 0 1 JHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(C[C@@H]2CCOC2)C1=O 141729203 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299887712 ZHIBPTGEUFBOTP-URLVKDPJSA-N 458.942 3.869 0 1 JHAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3ccccc3cc2[nH]1 586934444 BRQMZKAXLCSAIT-GOSISDBHSA-N 477.995 3.824 0 1 JHAF COC(=O)c1ccc(Oc2ccc3nc([C@](C)(N)c4ccc(S(=O)(=O)O)cc4)[nH]c3c2)cc1 586959729 TWQPXGILOHGOTI-HSZRJFAPSA-N 467.503 3.611 0 1 JHAF CCn1cc(Br)c(Cc2nc3c(I)cnc(Cl)c3[nH]2)n1 587000837 RZNGPCHJPDLITI-UHFFFAOYSA-N 466.508 3.786 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CSc3nnc(S)s3)[nH]c2c1 587025925 SSSUVRYHDKNMIA-UHFFFAOYSA-N 465.607 3.805 0 1 JHAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5nc(O)[nH]c5cc4[nH]2)cn3C2CC2)C1 587172999 PKBHUWCSWLRTPD-ZDUSSCGKSA-N 487.539 3.918 0 1 JHAF N=C(N)c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1 587178959 OZILAOSLQHNAGI-UHFFFAOYSA-N 488.070 3.723 0 1 JHAF CCOC(=O)C1([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CCN(C(=O)OC(C)(C)C)CC1 587439843 WUEYHUDEVCPDMQ-OSPHWJPCSA-N 459.539 3.782 0 1 JHAF CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553489 FNXGFBDJXDRFEC-GHTZIAJQSA-N 479.432 3.708 0 1 JHAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCNC(C)=O 587758474 XKPYFCSSFVPMPB-QKVFXAPYSA-N 451.336 3.735 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812258 YXSWGXCXSCWAQO-LAJNKCICSA-N 450.304 3.507 0 1 JHAF Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@]4(N[C@@H](C)Cc5ccc(F)c(Br)c54)[C@H]3C2)cc1 587841058 PEGQHQWPOQPAFQ-WSTXMBPASA-N 479.415 3.967 0 1 JHAF CCOc1ccc([C@@]2(CCC(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1F 962657568 CHYYQYNDNXJGGP-UIOOFZCWSA-N 466.509 3.980 0 1 JHAF O=C(O)c1cc([C@@]2(c3cccc(Br)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c[nH]1 963234555 QRWJBCKDCMMXKY-ZJSXRUAMSA-N 492.329 3.914 0 1 JHAF CCOC(=O)[C@@H]1COC(C)(C)[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963416221 NOWICMBOVIYRIJ-NJVGLYJLSA-N 476.529 3.503 0 1 JHAF CCOc1ccc([C@]2(c3ccccc3OC(C)=O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963492017 OYSWPSIDMMSONV-WNCULLNHSA-N 461.514 3.915 0 1 JHAF CC(C)[C@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(Cl)cc2)CC1)C(=O)O 1772609281 BMBOCTHETPPESB-UEAVEIDSSA-N 455.986 3.771 0 1 JHAF O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 1772611692 OXSYTLLQOMXKCK-GOTSBHOMSA-N 483.996 3.791 0 1 JHAF COc1cc(C(N)=O)cc(-c2ccc3ncnc(Nc4cccc(C(=O)N5CCOCC5)c4)c3c2)c1 1772614897 ZPGAQFQDUHUCHB-UHFFFAOYSA-N 483.528 3.620 0 1 JHAF COC(=O)c1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 1772641220 DRUZNPHBQIUTIT-UHFFFAOYSA-N 478.593 3.781 0 1 JHAF C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(-c5ccc(F)cc5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O 1857596788 QQOVMYTZLNETAE-SQDBCEEMSA-N 476.953 3.983 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cnn(CCO)c3)cc21 1857600796 WOAGOOCBEMIHAZ-UHFFFAOYSA-N 481.556 3.782 0 1 JHAF COc1cc([C@@H]2COc3cc(O)c4c(c3[C@@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OC)c1O 2356406547 ZGGKRHUVAUUVSM-SSOJOUAXSA-N 466.486 3.804 0 1 JHAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(=NCCc4ccccn4)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356517491 LTNJPSSXAZDTIY-FDUBRUMGSA-N 482.694 3.926 0 1 JHAF O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1-c1ccccc1 2356748852 XTSWOLHPUVNBMT-LWSSLDFYSA-N 484.516 3.661 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1OC 4054554 BYTUQECPRGOAKK-MMACOIQUSA-N 475.973 3.524 0 1 JHAF COc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc4ccccc4[nH]1)C(=O)N3CC2 4393133 KVUMQTHEWROHKS-VWLOTQADSA-N 450.498 3.673 0 1 JHAF COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1CC(c1ccccc1)c1ccccc1 15000527 JTRHAKMHFWXSFY-GJZUVCINSA-N 488.584 3.882 0 1 JHAF CCOC(=O)c1cccc(NC(=O)N2CC[C@H](CC(=O)NCCN3CCCCC3)[C@@H](CC)C2)c1 25434102 GNGMXEKJCFZKQL-LEWJYISDSA-N 472.630 3.736 0 1 JHAF biogenic CCN(CC)CCC(=O)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCN(CC)CC)cc3N=C2C=C1 28397351 DRAOBMPJHXMASE-QFIPXVFZSA-N 479.625 3.544 0 1 JHAF O=C(N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1F)c1ccc(Cl)s1 28822935 GAEOBZJLNZSVBL-DLBZAZTESA-N 459.930 3.772 0 1 JHAF COc1cc(C(C)C)c(Oc2cnc(NC(C)(C)CO)nc2N)cc1I 40952982 OLLXXVGRMYIESK-UHFFFAOYSA-N 472.327 3.771 0 1 JHAF CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccc(F)cc4)cn3)CC2)c2ccccc21 45299999 NYIURXPONDEBKU-UHFFFAOYSA-N 483.569 3.747 0 1 JHAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@H](c1ccccc1)CN2 82209124 NVXWRPQMDLCCLG-QFIPXVFZSA-N 458.493 3.530 0 1 JHAF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(cnn5C5CCCCC5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 84617439 UUKYUWSRNQNHRJ-LQHZEQFVSA-N 468.638 3.834 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95794281 JOLNEHFVMQQSOB-CEYNDMKZSA-N 486.657 3.967 0 1 JHAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1 95868288 PZXWXIAUASIELU-SLYNCCJLSA-N 472.925 3.536 0 1 JHAF O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ncc32)c1 96906717 APHJJJFSEOTNMO-UHFFFAOYSA-N 476.968 3.880 0 1 JHAF COc1ccc(Nc2ncccc2C(=O)NCc2cn(Cc3ccc(F)cc3)nn2)c(OC)c1 169352347 AOELFCKUAORMPW-UHFFFAOYSA-N 462.485 3.551 0 1 JHAF CCOC(=O)[C@H](C)CC[C@H](O)[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 169637853 CVTHGWWLXRIUCD-YFXRJVRWSA-N 494.713 3.924 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(Br)c3)C[C@H]3C[C@@H]32)c2ccccc21 205038825 PVOOIRJEFAYJPX-HQOQDVMHSA-N 482.338 3.964 0 1 JHAF CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1occc1CNc1ccc2nccnc2c1 205123432 WHELPQVBBOUXAO-XMMPIXPASA-N 480.528 3.629 0 1 JHAF in-vitro C[C@H](O)C#Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1 209605500 ALDKJNPCLKNZMS-STQMWFEESA-N 496.905 3.595 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(N(C)C)c3)cc2[nH]1 220683593 SXUGPBBVVHEYDE-VWLOTQADSA-N 457.490 3.661 0 1 JHAF CCN(CC)C1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1 221182395 ITPMJBWIUZYXDS-UHFFFAOYSA-N 488.640 3.893 0 1 JHAF O=C(OC[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@@H]([C@@H](O)C2CCCCC2)C(=O)O1)c1ccccc1 254170128 ZXXSDMTTYBJLTO-ZJZGAYNASA-N 466.530 3.942 0 1 JHAF Cn1c(=O)n([C@H]2CC[C@H](OCCO)CC2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21 261146238 NXPKOOPSQRQLGO-MXVIHJGJSA-N 469.545 3.991 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)nc2c1 586928741 IHDPIWANMDXGAK-UHFFFAOYSA-N 472.748 3.586 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587026716 MIJCUMZFFKSOGB-HBGVWJBISA-N 472.636 3.950 0 1 JHAF O=S(=O)(c1ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1)N1CCOCC1 587151493 ZATYEXBJVMQUNL-QHCPKHFHSA-N 466.538 3.924 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587218348 IOJMBBLBGQBSSD-SFHVURJKSA-N 489.550 3.899 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754168 CZGZJRONVWDPHE-ZAMGYDSWSA-N 473.342 3.990 0 1 JHAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 618014092 FGABZAVGPSAKSA-JRNKBRHVSA-N 485.588 3.666 0 1 JHAF CCC[C@]1(c2c[nH]c(C(=O)NCc3ccc(F)cc3)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962917437 GZODWFUWBNHUIW-WIOPSUGQSA-N 453.489 3.866 0 1 JHAF Cc1cc2nc(N3CCN(C(=O)C4CCS(=O)(=O)CC4)[C@@H](c4ccccc4)C3)[nH]c2cc1Cl 1772629450 ORCJXYLAAUHLHW-JOCHJYFZSA-N 487.025 3.739 0 1 JHAF CC(=O)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1 1772632303 AODCTBKQHAHMGG-SFHVURJKSA-N 495.441 3.920 0 1 JHAF C[C@H](CNC(=O)c1sc2ncc(F)cc2c1N)c1cc(F)c(N2C[C@@H]3CC[C@H](C2)N3)cc1F 1857594850 VJOCGQNHTIPWPR-BNOWGMLFSA-N 475.540 3.770 0 1 JHAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)[C@H](C)C(=O)O)cc3)n(C)c2c1 1857608785 IFVQPYRGIVRUCB-ZIAGYGMSSA-N 462.955 3.878 0 1 JHAF Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1 1857615264 XFDLXPQRAGQNLN-UHFFFAOYSA-N 493.571 3.885 0 1 JHAF Fc1ccc(-n2cnc3c(NCc4nc5ccc(F)c(F)c5[nH]4)nc(N4CCOCC4)nc32)c(F)c1 1857639984 QBZFUEMGALEYTD-UHFFFAOYSA-N 498.444 3.697 0 1 JHAF O=C1[C@H]2C[C@@H](CN2C(=O)c2cncnc2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356302440 VMONFHDFKYOLJJ-AZUAARDMSA-N 484.434 3.584 0 1 JHAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 2356509136 DKDGWAKCXBFTMM-OAQYLSRUSA-N 469.493 3.824 0 1 JHAF CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1C3 2356720299 WBVYOHUPTWNRJD-DKZOBZBGSA-N 486.561 3.641 0 1 JHAF C[C@@]1(CO)[C@H]2Cc3sc(=Nc4cccc(O)c4)[nH]c3[C@H](CC(=O)NC3CCCC3)[C@@]2(C)CC[C@H]1O 2356732172 BHIKRZLDOFGXJL-XSZVYHFMSA-N 499.677 3.879 0 1 JHAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)on1 61927616 FKUGUERAUBTKLP-IBGZPJMESA-N 469.519 3.713 0 3 JHAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N1CCOCC1 770784 KIFFENNCZPRCGV-PZJWPPBQSA-N 477.330 3.938 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(C)=O)CC1(CCCCC1)O2 789315 FLEKNGQTZACSBI-LADGPHEKSA-N 499.652 3.575 0 1 JHAF COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)c1OC 790853 MVBYKPPWGFBWOF-VXKWHMMOSA-N 484.593 3.836 0 1 JHAF COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1OC 4051982 YOMNBKPNRRDNAK-PZJWPPBQSA-N 491.382 3.693 0 1 JHAF Cc1csc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)n1 9559538 WUHIIJZGAYUKAT-UHFFFAOYSA-N 478.459 3.999 0 1 JHAF O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1 13153057 MZXNDSNXHPTWHJ-MIUYYNPUSA-N 455.308 3.838 0 1 JHAF CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N32)cc1OC 15955458 YIENDPXLVVTARO-QFQXNSOFSA-N 461.562 3.916 0 1 JHAF biogenic CC(C)[C@H](NC(=O)c1cccc2c1Oc1c(C(=O)N[C@H](C(=O)O)C(C)C)cccc1C2(C)C)C(=O)O 26388164 AJCCNSPYQOYLQT-PMACEKPBSA-N 496.560 3.796 0 1 JHAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc1OC 26771837 MHLCIBFFQKLXFU-QFQXNSOFSA-N 459.546 3.813 0 1 JHAF biogenic CN(C)CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C 28127435 HKOWFTDWDADHOJ-QHCPKHFHSA-N 453.583 3.778 0 1 JHAF CC(=O)Nc1ccc(I)c2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2 28234189 MOUUGNUWHFATKV-DHIUTWEWSA-N 490.385 3.957 0 1 JHAF CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@H](O)c1ccncc1 28901503 FFPAUCUAJOMJMK-QFIPXVFZSA-N 497.020 3.744 0 1 JHAF CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc(O)n2C 29479038 UYWCGRLVLYRPMH-UHFFFAOYSA-N 455.526 3.723 0 1 JHAF COc1cc(F)c2nccc([C@@H](O)CN3CC[C@H](NC(=O)OCc4ccccc4)[C@H](F)C3)c2c1 45302278 SBMZGCBFQFEYMO-VJBWXMMDSA-N 471.504 3.755 0 1 JHAF COc1ccc2c(c1)c(CCNC(C)=O)c1sc(-c3c(C(C)=O)nn(-c4ccccc4)c3N)nn12 64559212 XRTYIICIJCLGEK-UHFFFAOYSA-N 488.573 3.874 0 1 JHAF O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1)CCCNC2 66124144 HGAWCNLHDNPGSX-QHCPKHFHSA-N 469.994 3.613 0 1 JHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 73224376 FSCJXQKDXZLROY-HSQYWUDLSA-N 455.576 3.711 0 1 JHAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H]2CO)cs1 82072891 XXVMHRWFNNFIOQ-SFHVURJKSA-N 466.563 3.797 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82219708 YPJHKGJFUCFIKH-VQTJNVASSA-N 459.612 3.919 0 1 JHAF CC(=O)N1CCN(c2nc(NC(c3ccccc3)c3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)CC1 84615812 GBKVUQVWUBJGLI-UHFFFAOYSA-N 484.604 3.711 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)c1ccc(C)c(C)c1 95561412 XXLUGDLOGLKYFU-LJAQVGFWSA-N 480.520 3.927 0 1 JHAF COc1ccc(S(=O)(=O)N2CCOc3ccc(C(F)(F)F)cc32)cc1NC1CCN(C)CC1 95579349 ICLNIGZXQUXSSX-UHFFFAOYSA-N 485.528 3.808 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H](C)NC[C@@H]1C 95687827 YVMZISKIILHRSJ-PONJGIIJSA-N 458.534 3.563 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C 95865234 OQUNXXZCDPSMLO-MPCDZSKCSA-N 493.604 3.682 0 1 JHAF COc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@@H]23)cc1 95874058 LEBINTGGTPGGEO-KLJDGLGGSA-N 457.574 3.822 0 1 JHAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2OC)[C@@H](CO)N3)c1 95877870 NWUIWMLTGHKBME-CLLDFNAGSA-N 480.586 3.909 0 1 JHAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3C(=O)N2C)O1 95888703 GQHFZLBCKCWABI-SLYNCCJLSA-N 486.956 3.501 0 1 JHAF Cc1c(OCCCN2CCN(Cc3ccccc3Cl)CC2)ccc2c(O)c3nnnc-3oc12 100823544 HFICSTYWKFTKSE-UHFFFAOYSA-N 467.957 3.977 0 1 JHAF Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c1 105173649 PBEAMYWMLPJQRX-YFVPBJFGSA-N 475.637 3.954 0 1 JHAF COC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1[C@@]21N=C(N)N(C)C1=O 150125106 JMEQARWSZRJUJJ-CKRJSAQMSA-N 458.484 3.881 0 1 JHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@@H](O)C(F)(F)F 168926638 YXGIYSCRDTWJRJ-TVTNDZMWSA-N 454.533 3.789 0 1 JHAF CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)n2)c(F)c1 169333352 VRNHMGNOIUXVHJ-UHFFFAOYSA-N 479.443 3.931 0 1 JHAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\C[C@@H](O)CC[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C 169370489 MDJGLFFJLUGHOF-QOOIKGQPSA-N 479.617 3.733 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC4(O)CCC4)c3Cl)C2)cc1 169709932 NVHLGXAIIYOIAL-OXJNMPFZSA-N 458.990 3.917 0 1 JHAF CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4nccnc4CC(N)=O)n3)cc2)CC1 201631243 QYYXLUZLZTUXBI-UHFFFAOYSA-N 499.541 3.651 0 1 JHAF COc1ccc2c(c1)c(NC(=O)N1[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]31)cn2C(N)=O 205054316 PJRHHGMZFALYJA-GBLZOACLSA-N 499.930 3.680 0 1 JHAF Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc(-n4ccnc4)cc3)CC2)c1-c1ccc(F)cc1 219318570 ITXFJWAJRISIAO-VWLOTQADSA-N 498.610 3.620 0 1 JHAF COCC(=O)Nc1ccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)cc1 253738187 QARNNIAFWNNLSR-UNMCSNQZSA-N 484.560 3.580 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586939126 YFHCXJADENCJOL-AWEZNQCLSA-N 484.397 3.796 0 1 JHAF Cc1c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(-c2ccc(F)cc2)n1C 587166505 UWRGQMGWHSHSMP-UHFFFAOYSA-N 454.527 3.704 0 1 JHAF Nc1ccc(O)c2c1C(=O)c1c(N)ccc(O)c1C21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338827 RVASOEYRUSQJOL-HSZRJFAPSA-N 498.466 3.954 0 1 JHAF Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587359957 KBLCGMIRLVCVRD-UPVQGACJSA-N 472.538 3.664 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc1)CC2=O 587481512 CJURUAQMWDRFOO-RUZDIDTESA-N 487.574 3.711 0 1 JHAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583527 SRZVICQVRSFQKM-KSXUCASTSA-N 452.507 3.789 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)N3CCC(O)CC3)cc2)N1 587771675 WMEISSKMEXBDMF-QKFKETGDSA-N 477.374 3.574 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1)C2 653803290 MZBRPCCBAJPZPR-NSHGMRRFSA-N 461.990 3.546 0 1 JHAF COc1cccc(I)c1[C@H]1N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962635982 LEURYVIIIBPCSY-ZBEGNZNMSA-N 493.219 3.887 0 1 JHAF CCOC(=O)[C@@H]1COC(C)(C)[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963416218 NOWICMBOVIYRIJ-BKCZMFJTSA-N 476.529 3.503 0 1 JHAF COC(=O)c1cccc(OCCOc2cccc([C@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c2)c1 963548993 IGJXHBHHSALECX-UKILVPOCSA-N 477.513 3.633 0 1 JHAF O=C(CCN1CC[C@@]2(CCOC2)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857618399 YJLWDPHOCQQYNC-HSZRJFAPSA-N 469.636 3.507 0 1 JHAF COc1ccc2cc([C@@H](C)C(=O)NCCCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1 1857758966 IKGAHAWLHSVRCL-QGZVFWFLSA-N 456.564 3.575 0 1 JHAF CC=C(C)C(=O)OC[C@](O)(COC(=O)[C@@H](C)CC)c1ccc(COC(=O)[C@@H](C)CC)cc1O 2356741030 DJSPEHXVLALPGQ-YLNNLZOCSA-N 464.555 3.768 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CCC[C@H](C2=CCNC(N)=C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 2356816075 CXKYUUOBCCATMJ-LNYUQPRGSA-N 462.546 3.865 0 1 JHAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2ccco2)C1 790828 KIQCLVSYRSGPBB-HKBOAZHASA-N 489.613 3.585 0 1 JHAF CCCCc1nn(CCCCC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3805169 BQUFIDVGYDHRKS-UHFFFAOYSA-N 489.580 3.626 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2)c1 4040089 YBESEKZQGWGFGX-AHWVRZQESA-N 464.610 3.845 0 1 JHAF Oc1c(I)cc(CCc2ccncc2)cc1I 4522467 CUDVJUIDMYVUMM-UHFFFAOYSA-N 451.045 3.782 0 1 JHAF CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H]3CCCC[C@@H]3C)ccc21 9692278 YZKGUXWWKBVCSG-IEXUWNMDSA-N 497.661 3.570 0 1 JHAF CCCCn1cnnc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1S 13533031 ZEIGFKHEKWOQGX-UHFFFAOYSA-N 480.015 3.751 0 1 JHAF CCO/C(O)=C1\C(COCc2nnnn2C)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 26475032 LFCAENPJVQGDRL-STIUTOJCSA-N 496.351 3.525 0 1 JHAF CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCN(C(=O)N(C)[C@@H]2CCNC2)C1 28132298 SDBVPJBCYGPPHN-FGZHOGPDSA-N 474.527 3.932 0 1 JHAF COC(=O)c1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1 28711834 ZWAWGGZJMNYWFO-UHFFFAOYSA-N 453.086 3.728 0 1 JHAF CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(C(=O)N2CCS(=O)(=O)CC2)n1 35821240 WJQBKXOPDPKUHJ-UHFFFAOYSA-N 469.567 3.676 0 1 JHAF COc1cc(C(=O)c2c(N)sc3c2CCN(C(=O)NC2CCCCC2)C3)cc(OC)c1OC 40953684 QLPXUHXVRRWPQW-UHFFFAOYSA-N 473.595 3.988 0 1 JHAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccccc1 43527145 FNEYOECATDOESZ-UODIDJSMSA-N 467.679 3.630 0 1 JHAF biogenic CC(C)Oc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 60326827 GIDVCOVZGHUJBD-LBPRGKRZSA-N 477.480 3.818 0 1 JHAF CC(=O)N1CCCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)C1)CC(C)(C)CC3=O 71332698 HCTFLHZOAAGMGI-HNNXBMFYSA-N 450.583 3.635 0 1 JHAF CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccc1 72116148 HZLVLMGNMOJBHS-UHFFFAOYSA-N 458.610 3.797 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCC(C)(C)N(C)C)co2)cc1 82074585 OBYRIEWDSGNYTL-QHCPKHFHSA-N 479.577 3.849 0 1 JHAF C[C@H](NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1)C(N)=O 82191042 CTQCPTVXPBCEPR-SFHVURJKSA-N 469.545 3.525 0 1 JHAF CCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccccc1OC 82197279 KWYYBYHFLJHMBA-BJKOFHAPSA-N 452.595 3.773 0 1 JHAF COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82206682 FMYZSCGJBKYJGY-SFHVURJKSA-N 496.530 3.932 0 1 JHAF O=C(O)[C@@H]1CSc2c(-c3cn(CC4CC4)nn3)c(Cc3cccc4ccccc34)cc(=O)n21 84668934 YIRWSQITHZWTPU-NRFANRHFSA-N 458.543 3.992 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C 95689670 CIVNAWRIQAGZDO-XFAGBWLFSA-N 482.581 3.683 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95689674 CIVNAWRIQAGZDO-GGUMNFRJSA-N 482.581 3.683 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccnc1)CC31CCN(C(=O)c2cccnc2)CC1 95865416 SDDXNAKFTAAZGM-RUZDIDTESA-N 497.599 3.690 0 1 JHAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(Cl)c3)O[C@@H]1CO2 95888694 NHIGZPDVFBORHG-KAGYGMCKSA-N 471.941 3.708 0 1 JHAF CCC[C@@H](CC(=O)O)n1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21 95921190 HGSJUJNYFCUFGB-HNNXBMFYSA-N 472.339 3.924 0 1 JHAF in-vitro C[C@H]1C[C@@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](N)[C@H]1O 96177737 JGGZOVZACFHCCP-WCMPKECQSA-N 452.505 3.631 0 1 JHAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 104421135 WNUZILYPCDRRLU-APTRMMRNSA-N 471.642 3.921 0 1 JHAF COC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1[C@]21N=C(N)N(C)C1=O 150125318 JMEQARWSZRJUJJ-UWFXLKAESA-N 458.484 3.881 0 1 JHAF N=C(N)c1ccc(OCCCOc2c(Br)cc(C(=N)N)cc2Br)cc1 169318668 TYAZDWDRNJOBHW-UHFFFAOYSA-N 470.165 3.628 0 1 JHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H](O)C(F)(F)F 169697188 UEOLBOREQLRPTL-XPIZARPCSA-N 456.505 3.583 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(CN5C(=O)Cc6ccccc65)C4)cc23)ccn1 200838713 SJCMUGQEOATMBE-KPURRNSFSA-N 495.583 3.926 0 1 JHAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1 201497420 VDUCBMOWHFXJAD-HARLFGEKSA-N 468.598 3.591 0 1 JHAF O=S(=O)(Nc1ncccn1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F 220595301 GUJMFDUXYXYBIE-RDJZCZTQSA-N 494.951 3.981 0 1 JHAF C/C=C(\C)C(=O)N[C@@H]1[C@@H](O)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@H]1O 255208565 DYGGJZQCTQNOMK-CPFLCTFXSA-N 460.703 3.988 0 1 JHAF Brc1ccc2c(cnn2CCc2nc3cc(I)cnc3[nH]2)c1 587001552 DSOPLSNEBCGROY-UHFFFAOYSA-N 468.096 3.917 0 1 JHAF CC(C)n1c(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)cc(Br)c1Br 587005493 XJUNUEUBVIVBAL-UHFFFAOYSA-N 462.167 3.785 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2c1 587055743 LRUHIUMZZDVMGQ-UHFFFAOYSA-N 477.373 3.997 0 1 JHAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1 587221955 XEUNWHLASNAWMZ-GOSISDBHSA-N 452.511 3.751 0 1 JHAF CCOC(=O)N1CCN([C@H](C)[C@]2(c3cccs3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587453593 XKBBXCQDPFJLTH-RGNVDHMSSA-N 456.564 3.562 0 1 JHAF CCOC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cc(OC)c(OC)c(OC)c1N 653715518 XFHPIXADZKVWDU-UHFFFAOYSA-N 477.311 3.946 0 1 JHAF CNC(=O)NC(=N)c1ccc(OCCCCCCCOc2ccc(C(=N)NC(=O)NC)cc2)cc1 653806063 MHRCUJFWILOHPZ-UHFFFAOYSA-N 482.585 3.604 0 1 JHAF Cn1ccnc1SCC1=C[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C(=O)CO1 962949422 FNFRJHQJNZUSED-JOCHJYFZSA-N 479.524 3.561 0 1 JHAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@@]21N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187602 VLHUZZYYDMUNLC-WAIKUNEKSA-N 487.865 3.958 0 1 JHAF CCOC(=O)CC[C@]1(c2ccccc2I)NCCc2ccc(O)cc21 963354969 ZTSLENQLUPEQEA-HXUWFJFHSA-N 451.304 3.729 0 1 JHAF COc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5OC)c(=O)c34)C2)cn1 1772618593 OBLAZJKEUWUEMQ-GOSISDBHSA-N 462.575 3.566 0 1 JHAF O=C(NCCO)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772623248 CRRVAFLCSZOCID-UHFFFAOYSA-N 479.899 3.701 0 1 JHAF N=c1[nH]cnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3ccncc3)csc12 1857562107 QRFXNAUXPVUYQP-UHFFFAOYSA-N 480.351 3.912 0 1 JHAF NC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1857567296 OGEDNKJFPJSNSN-LSUKLKIZSA-N 485.584 3.683 0 1 JHAF COc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccnc(C(F)(F)F)c4)nn23)c(F)c1 1857596283 HSHNNVLIOJUQDK-UHFFFAOYSA-N 461.375 3.636 0 1 JHAF COC(=O)C1=C(CN2CCC(F)(F)CC2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 1857610424 CTQATQSCYYASIH-OAQYLSRUSA-N 464.513 3.706 0 1 JHAF COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(Cl)cnc2OC)c(Cl)c1 1857610949 XGHTXKCYYYQBKG-UHFFFAOYSA-N 498.344 3.949 0 1 JHAF O=C1S/C(=C\c2ccc(OC[C@@H](O)CNCc3ccccn3)cc2)C(=O)N1Cc1ccc(F)cc1 1857630636 FQLWMIOTPSRFEC-XIERNQRLSA-N 493.560 3.987 0 1 JHAF O=C(NC(=O)Nc1ccc(F)cc1F)Nc1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1 1911583148 YWLNZEWNMKSDAF-UHFFFAOYSA-N 470.371 3.621 0 1 JHAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)Nc3cccc(F)c3)C=C2C)CC1 2356336067 IGPVTHYHMKYJIK-YZUZCNPQSA-N 472.605 3.883 0 1 JHAF CC(C)CCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C 2356743962 QOQLJFAWHPEFKJ-GSLIJJQTSA-N 486.616 3.941 0 1 JHAF C[C@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]45C(=O)O[C@@]2(C)[C@H]35)OC1(C)C 2356755122 ISARPXXEGLBOLS-DMENPHLDSA-N 474.638 3.813 0 1 JHAF CC(C)(C)OC(=O)N1C[C@@H]1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2356840957 NCYNPVXAMUUKSF-VPMGYIILSA-N 452.507 3.988 0 1 JHAF COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc3c(c1)OCCO3)[C@H]1c3ccccc3CCN1C2=O 4100570 RFZAGGHVOYUNHE-CLJLJLNGSA-N 486.524 3.951 0 3 JHAF Cc1c(C(=O)NCc2ccc3c(c2)OCCO3)sc(=O)n1Cc1ccccc1C(F)(F)F 61926738 IQUUSOJZEVHEFJ-UHFFFAOYSA-N 464.465 3.987 0 3 JHAF COCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)[C@]2(C(=O)OC)CCCCC=C12 203464262 WGBUMQSAIQKMJX-WXVAWEFUSA-N 470.610 3.628 0 3 JHAF COc1cc([C@@H]2c3ccccc3C(=O)N3C[C@H](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2 3964175 SLVWEXQROXQSAD-YEEURNOCSA-N 484.552 3.854 0 1 JHAF biogenic COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1 4296497 ZHIBPTGEUFBOTP-WKHFQEMYSA-N 458.942 3.869 0 1 JHAF CCCC[C@H](O)[C@H](CCC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 38140066 RBZZOEXGSSEUSS-VNTMZGSJSA-N 457.656 3.513 0 1 JHAF CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)C[C@H](O)[C@H](N)CC(C)C 40609507 PZZHBZZBAUAQAV-NDBXHCKUSA-N 461.691 3.663 0 1 JHAF O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CC1 45387915 VFUQKLHANIZIQH-UHFFFAOYSA-N 482.625 3.987 0 1 JHAF O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1 49114252 NKVHCNUWDQBXDY-RUZDIDTESA-N 452.986 3.636 0 1 JHAF CC(C)(CNC(=O)c1cscn1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64560754 DBNPCPDXYFIRGT-UHFFFAOYSA-N 472.567 3.694 0 1 JHAF Cc1cnc(NC(=O)[C@H](CC2CCCC2)n2cc(Cl)c(S(=O)(=O)C(C)C)cc2=O)cn1 71294477 AFBMFXXDOHDSTI-KRWDZBQOSA-N 466.991 3.542 0 1 JHAF COc1cc2nc(NCCCCCO)nc(NCc3cc(OC)c(OC)c(OC)c3)c2cc1OC 82130202 ZWWMUJJFPGVKIR-UHFFFAOYSA-N 486.569 3.859 0 1 JHAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccccc1 82133037 NTSHWWGAGVKFRU-JOCHJYFZSA-N 457.578 3.816 0 1 JHAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCOC)nc2-c2cc(OC)c(OC)c(OC)c2)C1 82143926 XHQWMLYXIGEKCB-IRXDYDNUSA-N 472.586 3.878 0 1 JHAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CCCN2CCCC2=O)cc1 82178348 HWSIEGYVMUEWOZ-UHFFFAOYSA-N 484.560 3.905 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)CC1CCOCC1 95699962 VYBITBKILPHWNK-UMEGOILYSA-N 471.642 3.618 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)Cc1cccnc1 95726133 UPRXTKFDLRBFGC-RRQZXNHTSA-N 478.568 3.635 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 95888682 SDSAGCWMRFKOFQ-WPYKKVEZSA-N 471.598 3.502 0 1 JHAF CO/C1=C\C(C)=C\[C@@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)O)OC1=O 100805126 KVGSCPQRSTYYNA-HOFZHQQKSA-N 492.609 3.855 0 1 JHAF COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1nccc(Oc2cccc3c2C(=O)CC3)n1 145983858 QOLVYMSJONWZQS-UHFFFAOYSA-N 487.560 3.974 0 1 JHAF CN(C)CCCN1C(=O)[C@H](CCCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169317051 FTSXWXUYVXYXAP-RUZDIDTESA-N 462.638 3.776 0 1 JHAF Cc1nnc2c(NC(C)C)nc(-c3nc4ccc(N5CCOCC5)cc4n3Cc3ccccn3)cn12 209395030 CJHOZKNBDTVZRM-UHFFFAOYSA-N 483.580 3.550 0 1 JHAF Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cn2)c(=O)n(-c2ccccc2)n1C 261174351 UMMZZOSIEGYDTO-UHFFFAOYSA-N 484.516 3.668 0 1 JHAF Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC3CCC3)CC2)c1F 299828788 ITAGQYIEAGLAHJ-UHFFFAOYSA-N 496.586 3.764 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C 299880405 MFUZKNSIVZYHSM-KDGBVSQQSA-N 458.643 3.960 0 1 JHAF CC1=C(C(N)=O)[C@H](c2cccc(OC(F)(F)F)c2)N2NC(SCc3ccccc3)=NC2=N1 473135174 GIMDBJNVMNLJFC-KRWDZBQOSA-N 461.469 3.865 0 1 JHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(I)cc4[nH]3)c2)o1 586923485 NGXMTIGPFOTTNT-UHFFFAOYSA-N 494.314 3.754 0 1 JHAF COC(=O)c1ccc(Oc2ccc3nc(CCNS(=O)(=O)c4ccc(Cl)nc4)[nH]c3c2)cc1 586942420 KMKDQIBAQSQALY-UHFFFAOYSA-N 486.937 3.711 0 1 JHAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1OC 587056986 MRQFFLKNPFODSL-UHFFFAOYSA-N 486.937 3.800 0 1 JHAF CCOC(=O)C[C@]1(C2CCN(C(=O)OC(C)(C)C)CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439092 TUDGJXKQSVANDQ-IQGLISFBSA-N 459.539 3.782 0 1 JHAF CCCc1c(O)ccc2c1O[C@](Cn1cnc(C(=O)OC)c1C(=O)OC)(c1ccc(F)cc1)CC2=O 587467270 PZBBXZWYPMIGNN-AREMUKBSSA-N 496.491 3.814 0 1 JHAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccc(-c3cnc4ccc(NC5CCOCC5)nn34)cc1)NCC2 962929262 IBXKHJCSPPOLQZ-NDEPHWFRSA-N 496.615 3.924 0 1 JHAF COc1c(I)cc(Br)cc1[C@H]1NCCc2nc3ccccn3c21 962991586 DGXNZRNJHVCHOT-OAHLLOKOSA-N 484.135 3.945 0 1 JHAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@]1(c2ccccc2)CC[C@@H](O)[C@H]1O 1772575750 UUUUBCFRWYISJG-DBTWGZIYSA-N 493.510 3.641 0 1 JHAF CC(CO)(CO)NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772649472 OVPRWORNPAWQSS-FMIVXFBMSA-N 460.559 3.753 0 1 JHAF COc1ccc(NC(=O)c2ccc(N3CCOCC3=O)cc2)c(C(=O)Nc2ccccc2OC)c1 1857570928 ZESHZMXLEDNWTB-UHFFFAOYSA-N 475.501 3.572 0 1 JHAF COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4C[C@H](O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356696521 CNSUXOYAIZBGRY-WBYJWNCKSA-N 472.578 3.948 0 1 JHAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CC2(CC(=O)O)CCCC2)n1 2356843719 NOPUPYZYYSNXDI-SLFFLAALSA-N 466.582 3.764 0 1 JHAF CC1=C[C@H](CNC(=O)C(C)(C)C)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356875156 AMXBOZAVMBIGDU-DNVJHFABSA-N 455.667 3.700 0 1 JHAF O=C(Nc1cc(Cl)ccc1O)C1=CC2=N[C@H](c3ccc4c(c3)OCO4)C[C@@H](C(F)(F)F)N2N1 100536794 WKLVQDFUJPWMIQ-SGTLLEGYSA-N 480.830 3.891 0 3 JHAF COc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)Nc4cccc(O)c4)C3=N2)cc1OC 104030369 SGCLUKAWHWIJRP-QFBILLFUSA-N 462.428 3.526 0 3 JHAF Cc1c(C(=O)NCCC2=CCCCC2)sc2ncn(CC(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c12 2926566 GMERMOBFGIUMGZ-IRXDYDNUSA-N 470.639 3.891 0 1 JHAF N=C(N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccco2)c1 13442364 VBTBTVHTGYPSBX-CJLVFECKSA-N 486.553 3.948 0 1 JHAF COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCC(=O)O)C2=O)c1 13732631 GWCNKUPWOROOTO-DEOSSOPVSA-N 472.501 3.502 0 1 JHAF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccccc1 15958134 SBLYDHXRTOIXOD-XHKULBOJSA-N 464.558 3.855 0 1 JHAF biogenic O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3cccs3)C[C@@H]12 25207196 HCGZEPGXRZWRGQ-IBGZPJMESA-N 451.935 3.987 0 1 JHAF biogenic COc1ccc([C@@H](CC(=O)O)N2CCc3cc(OCc4ccc(C(=N)N)cc4)ccc3C2=O)cc1 26506987 UMCXVXKMMRHSOF-XMMPIXPASA-N 473.529 3.773 0 1 JHAF CCN(CC)C(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1 28572071 ZRMVCTOEWAWOLM-UHFFFAOYSA-N 458.573 3.747 0 1 JHAF CC(=O)[C@H]1CC[C@]2(O)[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C 33832998 GOTRIVVPSAQOKA-YFVPPMQJSA-N 453.579 3.861 0 1 JHAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2ccccn2)CC1 34987764 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103211401 PVCUFAGAZFXUAI-JOCHJYFZSA-N 479.558 3.914 0 1 JHAF CCc1cc(-c2noc(-c3sc(CC)c4c3CCCC4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103258585 AHMAZHQESFGFID-SFHVURJKSA-N 499.633 3.625 0 1 JHAF Cn1c(N2CCO[C@@H](c3ccc(Nc4ccncc4)cc3)C2)nc(-c2ccncc2F)cc1=O 113089349 RQXFFXHENFLTIZ-HSZRJFAPSA-N 458.497 3.698 0 1 JHAF CC(C)Sc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(OCC(=O)O)c3)CC2)cc1 115250088 JDDNRTYTJOLZBD-UHFFFAOYSA-N 485.027 3.815 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 118921837 HYSIDFWCYWFQMQ-MEZCUPPISA-N 470.606 3.543 0 1 JHAF CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ncccc12 148411316 LTCIGCLMQNSSJN-YADARESESA-N 488.922 3.677 0 1 JHAF COc1cc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC 169304044 BZSNUGWDIOXXKE-FRIKZZABSA-N 481.593 3.775 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5c(O)cccc5O4)ccc3O[C@@H]2CO)ccc1O 169356488 ULLXWHUHJMBELZ-XRODADMRSA-N 450.443 3.686 0 1 JHAF CCN1C[C@@]2(C)CC[C@H](OC(=O)c3ccccc3)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6OC 255213003 GNNQINKXWHFSIK-FQYKMUNDSA-N 495.660 3.769 0 1 JHAF 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 255274560 VZYFPJYRFFDDKS-WJLILOPPSA-N 490.637 3.740 0 1 JHAF O=S(=O)(NC[C@H]1CC[C@H](CNC2=N[C@@H]3CCc4cc(O)ccc4[C@H]3C2)CC1)c1ccccc1 261184037 WVLBEZFZHMDGBG-PIYXRGFCSA-N 467.635 3.967 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1 299886841 XWCBIWHNJMNPOS-ZDFUDKELSA-N 450.579 3.507 0 1 JHAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586960885 CWDGXIXDPFVWNK-SNVBAGLBSA-N 476.971 3.948 0 1 JHAF COC(=O)N1C[C@@H]2CC[C@]3(C[C@@H]2C[C@H]1C(=O)O)N[C@H](C)Cc1ccc(F)c(Br)c13 587774903 QLKIYBFNZWGOHI-ZSOXUUENSA-N 469.351 3.659 0 1 JHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C1CCN(S(=O)(=O)CC)CC1 587866987 TZYNKBMODYEZGH-UHFFFAOYSA-N 459.490 3.670 0 1 JHAF 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3.736 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2c3nc(C)sc3C[C@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)CO)cc1 33934630 HSNDCJLKBHVHLE-JGSPQJEMSA-N 458.624 3.582 0 1 JHAF biogenic N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(Cl)ccc3Cl)cc2)C1 40934056 HJFDTQCJXRRPML-UTKZUKDTSA-N 482.433 3.763 0 1 JHAF Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C(=O)O 40954668 FHGXQWVKVRXZHN-UHFFFAOYSA-N 450.516 3.693 0 1 JHAF CC(=O)Oc1ccccc1C(=O)O[C@@H](C)OC(=O)c1ccc(SCCCO[N+](=O)[O-])cc1 43024361 KDGBMDUAHQCXQG-HNNXBMFYSA-N 463.464 3.662 0 1 JHAF O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2cccnc2c1=O 73196120 MWFHVQNNTSBGCH-UHFFFAOYSA-N 476.483 3.812 0 1 JHAF COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)N4CCC[C@@H]4CO)cc2NC3=O)ccc1O 87612910 BFPAEZRTHKREBG-GOSISDBHSA-N 459.502 3.974 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95701392 JGNQIWALOVNPJK-YDIMBITNSA-N 462.656 3.754 0 1 JHAF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2 95900132 FSHRXRVHKASUJS-VUHNXCBZSA-N 483.540 3.867 0 1 JHAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H]2CCc4cc(-c5ncccn5)ccc42)C3)nc1 96284005 BUCKSSXJIHVQBK-VWLOTQADSA-N 469.589 3.702 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(C(C)(C)C)[nH]c3c2)c1F 96935524 WYMUKRFOLZTYHB-UHFFFAOYSA-N 451.499 3.938 0 1 JHAF CCOC(=O)N1CCN(C(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2)CC1 100705670 OBQGHTHMGGPLAP-UHFFFAOYSA-N 491.573 3.624 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2-c1cnn([C@@H]2CCCCO2)c1 103242877 UYTUWJGDFOOJBI-FIPFOOKPSA-N 498.539 3.642 0 1 JHAF Cc1nc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)Nc2ccc(Br)cc2)C32CC2)[nH]c1C 168291475 GKKZDTJVSJYQAP-UYWIDEMCSA-N 483.410 3.915 0 1 JHAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCN1CCCC1)C21CC1 168358314 OXOADBFUKSTCLV-PLACYPQZSA-N 472.427 3.818 0 1 JHAF CN(C)C(=O)CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 168943943 GXRRIZYXGPLXKK-GRGXKFILSA-N 455.643 3.734 0 1 JHAF C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3)nn2-c2ccccc2)c1)C(F)(F)F 169707287 FCHRLJLBTYFIRH-RDTXWAMCSA-N 473.455 3.627 0 1 JHAF CN(C)C(=O)c1cc([C@H]2CCCN2c2cccc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1 203774159 NSCHWFIMCCOLSK-JOCHJYFZSA-N 465.525 3.812 0 1 JHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OCC(F)(F)F)cc1F 221678306 LFTKBFBHPUUCMO-FEUHOPSXSA-N 462.375 3.575 0 1 JHAF Cc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 231378848 BDCIUQYZFLZAIN-MGPUTAFESA-N 471.508 3.906 0 1 JHAF CNC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1 299825742 JQSVZSMJQPVCGD-UHFFFAOYSA-N 466.976 3.615 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299879816 LGUVHSMODKJTER-RCZSKKKRSA-N 473.932 3.755 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@H]3C(=O)NC[C@@H](C)O)ccc2c1 299879886 LKGASCQFZVGHSK-AGERQMFQSA-N 490.600 3.635 0 1 JHAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586929408 BMVMTRLCTVRUPU-UHFFFAOYSA-N 480.262 3.759 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](N)Cc3cccc(Br)c3)[nH]c2c1 586983987 LXGAJOPBIHYORL-MRXNPFEDSA-N 451.390 3.598 0 1 JHAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587191267 SOBPLNGTBUZEHJ-NRFANRHFSA-N 486.594 3.540 0 1 JHAF CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1CCOCC1 587513279 JCJDBRHUZHAFFD-DEOSSOPVSA-N 465.546 3.908 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N3C[C@@H](C(=O)O)CC3=O)c2)N1 587759604 HAADVWUZOJFRAC-BWFKNJDFSA-N 461.331 3.823 0 1 JHAF CCOC(=O)[C@]1(c2ncc(Cl)n2C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962626499 BMEVPXFFYSSXKH-NBGIEHNGSA-N 450.970 3.627 0 1 JHAF Cc1ccc(S(=O)(=O)n2ccc([C@H]3N[C@@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c2)cc1 962641966 QPJMFOHNBMNHPJ-YLJYHZDGSA-N 480.464 3.620 0 1 JHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(C2=CC(=O)N(c3nn(C(C)=O)c4ccccc34)C2=O)N1 962954062 XFSQISNMZDWIJE-CHAGWJKLSA-N 467.529 3.817 0 1 JHAF COC(=O)c1cccc(OCCOc2ccc([C@@]3(C)NCCc4nc5ccccn5c43)cc2)c1 962980194 CAUVWLOMNFTFKW-HHHXNRCGSA-N 457.530 3.988 0 1 JHAF COC(=O)c1ccc(COc2c(OC)cc([C@@H]3NCCc4nc5ccccn5c43)cc2OC)o1 962989464 QGSVKSYUKJYAEW-QFIPXVFZSA-N 463.490 3.545 0 1 JHAF Cc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)cn1 1857543479 WNCDZEGMGADDQW-QCDXTXTGSA-N 454.277 3.637 0 1 JHAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5ccnc(C(F)(F)F)c5)cc4)c12)CCC3 1857608810 MKPUNAONBMYMOE-UHFFFAOYSA-N 452.440 3.917 0 1 JHAF CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(S(=O)(=O)C(C)C)cn23)CC1 1857653415 IGYBKFSRFDAESW-UHFFFAOYSA-N 475.014 3.501 0 1 JHAF CC1=C([C@@H](C)C(=O)NCCN2CCNCC2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 1857747319 DMYUHKWDIYSNLM-DMAGMZKQSA-N 481.637 3.548 0 1 JHAF CC(=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)[C@H](C)CO 2356389910 KPNZIJDIWSLXBI-KDRVYBLYSA-N 478.714 3.910 0 1 JHAF CC(=O)O[C@H]1[C@@H](C)[C@@H](C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)C=C[C@@H](C)[C@@H](O)C(C)=C[C@H]1C 2356600815 AONWYFVWMXMNLE-NXFLUSAKSA-N 485.621 3.705 0 1 JHAF 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C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95727997 YOCBOZXTNPBXJL-JQAVDRGLSA-N 476.614 3.759 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(=O)NC2CCCC2)CC1 95867571 BPYKPCIEMBPLBA-XMMPIXPASA-N 480.653 3.932 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21 95891631 MMIZJRQVJJRXBP-KIFXHHALSA-N 495.551 3.517 0 1 JHAF O=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95902031 RRHNJWQDAKAZMZ-ODZKNYGOSA-N 466.412 3.819 0 1 JHAF C[C@H]1C[C@@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@H]1O 96177778 KBMHUTAUCXGKHT-JDZHVJQZSA-N 470.495 3.770 0 1 JHAF COc1nc2ccccc2cc1CN(Cc1ccc(Cl)cc1)C[C@H](O)CN1CCOCC1 96939087 QTZPQOMMOAFLNN-HSZRJFAPSA-N 455.986 3.592 0 1 JHAF NC(CO)(CO)CN1CCc2cc(OCc3ccc(-c4ccccc4C(F)(F)F)cc3)ccc2C1 114103130 BFEMPRXBQNJRKF-UHFFFAOYSA-N 486.534 3.992 0 1 JHAF CC(C)(C)OC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1 141272917 PRDGANPOVQYZOX-UHFFFAOYSA-N 461.482 3.798 0 1 JHAF OCCn1c2ccccc2c2ccnc(CN(CCCN3CCNCC3)[C@H]3CCCc4cccnc43)c21 149496911 PLCLLBVMKOLHCX-NDEPHWFRSA-N 498.675 3.752 0 1 JHAF CO[C@@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@@H](C)C(F)(F)F)n2)C[C@@H]1F 222723890 BOPSHQJEVUOWPS-LMOYCYGVSA-N 483.470 3.705 0 1 JHAF in-vitro C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299883573 ROGYXXKCSFPDHN-UMJDVVLPSA-N 499.652 3.697 0 1 JHAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 587038863 BTHBFOMBPMCNNQ-JOCHJYFZSA-N 451.596 3.601 0 1 JHAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4c(Br)ccc(Br)c41)[C@@H](C2)C3=O 587419104 WVGLATAVYMRZMK-NIVTXAMTSA-N 465.097 3.815 0 1 JHAF CCCc1c(O)ccc2c1O[C@](C)(CN1C(=O)c3ccccc3N/C1=C\N1CCOCC1)CC2=O 587473902 CTYAFTVZCRMKSO-WWFXOLRUSA-N 477.561 3.768 0 1 JHAF Cn1cc(-c2nnc(SCCCN3C[C@@H]4[C@H](CCN4c4ccc(C(F)(F)F)cc4)C3)n2C)cn1 653730838 JCZQORKBTOWEKS-OXQOHEQNSA-N 491.587 3.927 0 1 JHAF COC(=O)CC[C@]1(c2ccccc2N)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 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Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC6CC6)CC5)ccn4)[nH]c3c2)n1 1857576820 PEGMEQCMRMUMBG-UHFFFAOYSA-N 472.553 3.504 0 1 JHAF COc1cc(CCC(=O)C[C@H](O)[C@@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O 2356506481 KZIQOKZPJNCBFV-YKSBVNFPSA-N 453.535 3.797 0 1 JHAF CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C 15936668 WBYOTMDLFSMNOV-SSYAZSBWSA-N 470.909 3.819 0 3 JHAF CCC(CC)CN1CCC(S(=O)(=O)CCCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1 3783609 LYRHDYQTICWWLS-UHFFFAOYSA-N 488.654 3.879 0 1 JHAF NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1 3992187 XLHDYTQMNPVLMS-HHHXNRCGSA-N 498.627 3.803 0 1 JHAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1OC 4050907 CERXMZPLFJWXOX-QUURXOELSA-N 490.556 3.524 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2=O)c1 4207765 DWSZNUZOLLBDIG-UPVQGACJSA-N 469.969 3.959 0 1 JHAF CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15970249 GZYVIUPNRWYDRW-JBRSBNLGSA-N 472.589 3.695 0 1 JHAF biogenic CC[C@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@H]1N1CCOCC1)OCO3 17254319 HLELSJUVHXKFBA-CDSRXRBVSA-N 457.523 3.650 0 1 JHAF CC[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1 28641499 PRICKWSOIKQPFF-OAQYLSRUSA-N 483.012 3.776 0 1 JHAF in-vivo CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(OC)c(C(F)(F)F)c4)c3)nc2n(CCC)c1=O 36190430 ZGDLBSUUWLUFGB-UHFFFAOYSA-N 490.486 3.646 0 1 JHAF O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1)CC2 66100209 OELVPGVSMLPSGD-OAHLLOKOSA-N 484.471 3.976 0 1 JHAF COc1ccc(-c2n[nH]c(SCCOc3ccc(/C=C4\SC(=O)NC4=O)cc3)n2)cc1 84714707 OWNOIAHLENFALJ-ATVHPVEESA-N 454.533 3.975 0 1 JHAF 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 86050029 MAYJEFRPIKEYBL-ACZMNJKXSA-N 454.519 3.925 0 1 JHAF in-man CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95680904 NTCMCLUYKCQYHV-RLSLOFABSA-N 497.640 3.619 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)NC[C@@H]1C 95692313 BTAIGOZCFZRKBT-DMPWYTOCSA-N 458.534 3.563 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)Cc1ccccn1 95733612 BCONNRULZQNARA-XHNVNVPESA-N 478.568 3.635 0 1 JHAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95856488 KCNSNDYEXGJQPQ-PZPWOCDFSA-N 494.514 3.789 0 1 JHAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95873837 SIYYEWYFNKARIB-MZKUHISZSA-N 481.593 3.501 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3F)O[C@@H]1CO2 95889171 FGVPIORNEAHKQU-FRGLQRNOSA-N 483.540 3.830 0 1 JHAF O=C(O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95902027 RRHNJWQDAKAZMZ-IHMNZUQTSA-N 466.412 3.819 0 1 JHAF CCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 96270978 BYNYDTWPAMVZGY-LBPRGKRZSA-N 477.480 3.820 0 1 JHAF CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cnc(SC)n1Nc1ccccc1 103216295 VFUPEPKROYBXOD-HXUWFJFHSA-N 456.568 3.841 0 1 JHAF CNC(=O)c1cccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)c1 145899834 ODUYTMQIKFSMKG-UHFFFAOYSA-N 451.490 3.502 0 1 JHAF O=C(Nc1ccc(O[C@H]2CCCN(C(=O)[C@H]3CCCCO3)C2)cc1)N1Cc2ccncc2C1 168074561 KQAAKUAOLGICMC-XZOQPEGZSA-N 450.539 3.568 0 1 JHAF COc1cc(O)c2c(c1)/C=C\CC(=O)NCCCCCCCNC(=O)CCC[C@H](C)OC2=O 169292699 CBSRAQVYBHSFTM-FYGXRCCRSA-N 460.571 3.716 0 1 JHAF O=S(=O)(NCCCN1c2ccccc2CCc2cncnc21)c1ccc(OC(F)(F)F)cc1 223090849 YDVNHLLLFCWCCT-UHFFFAOYSA-N 478.496 3.981 0 1 JHAF COCCCOc1cc2nc(N3CCCC3)[nH]c(=NCCCCCN3CCCC3)c2cc1OC 473111615 ATTQPYMIPJMIJO-UHFFFAOYSA-N 471.646 3.754 0 1 JHAF O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@H]1[C@@H](Nc1ncc(C(F)(F)F)cn1)C2 473179600 XLZGEFDNSQEXHJ-JQFCIGGWSA-N 458.419 3.949 0 1 JHAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3c(I)cnc(Cl)c3[nH]2)cc1 586941300 RXGYGPHQMDRDNH-VOTSOKGWSA-N 488.738 3.615 0 1 JHAF COC(=O)c1cc(Cl)c2[nH]c([C@H](N)c3cc(OC)c(OC)cc3Br)nc2c1 586974197 CKVXIUSFIQCUHF-OAHLLOKOSA-N 454.708 3.831 0 1 JHAF Cc1csc([C@](O)(Cc2nc3cccc(I)c3[nH]2)C(F)(F)F)n1 587095087 XPUOYGFRCGFSKE-CYBMUJFWSA-N 453.227 3.925 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccccc12 587711678 XURSJJNVYLPQSQ-XTZNXHDOSA-N 474.248 3.886 0 1 JHAF Cc1cccc([C@]2(C(=O)c3ccc4ncnn4c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587791751 GJUNPYLHAUXIFS-LFVRLGFBSA-N 480.341 3.995 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 587848226 HKDIIYCSOFODNB-ODXCJYRJSA-N 470.360 3.634 0 1 JHAF CCOC(=O)[C@@H]1CC[C@]2(c3c(ccc(OC)c3OC)C[C@H](C)N2C)[C@@H](C(=O)C(F)(F)F)C1 962618822 FQPYMXGXFCKIJG-RCDNGHSRSA-N 457.489 3.886 0 1 JHAF Cn1ccnc1SC[C@]1(c2ccc(O)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962668339 OWTNKLNWOCHFOI-UIOOFZCWSA-N 474.586 3.808 0 1 JHAF COc1ccc2c(c1OC)[C@](C)(c1csc(N)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797114 XOTMAMQRWYLSKW-VWLOTQADSA-N 476.558 3.755 0 1 JHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3c(F)cccc3OC)cc2[nH]1 1772610253 MSNHEKBRLQVHEO-XMMPIXPASA-N 462.437 3.743 0 1 JHAF C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(OCCCN5CCOCC5)cc4)nc32)c1 1772619388 GRFLNJQUUYUWKX-UHFFFAOYSA-N 499.575 3.785 0 1 JHAF CCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C)c3c2)CCC1=O 1857611809 IUAJMDFDLMHLLZ-QHCPKHFHSA-N 482.584 3.598 0 1 JHAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1 1911576874 XGTZKVXMDSWEOE-FIEAQMJYSA-N 483.542 3.858 0 1 JHAF CO[C@H]1C[C@@H](C)Cc2cc(O)cc(c2)NC(=O)C(C)=CCC[C@@H](OC)[C@@H](O)C(C)=C[C@H](C)[C@H]1O 2356506762 JUHXUUXMSBXUJZ-LTKSORHWSA-N 475.626 3.974 0 1 JHAF COc1cc([C@@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)Nc2nccs2)cc(OC)c1O 3846588 JUEGODQEIBBOTA-OAHLLOKOSA-N 481.530 3.850 0 1 JHAF biogenic CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1 4416745 XWCBIWHNJMNPOS-SCEJROSVSA-N 450.579 3.507 0 1 JHAF COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(NC(C)=O)cc3)C1)CC2 13558946 RNPXFEOVFPCAQH-JOCHJYFZSA-N 481.593 3.594 0 1 JHAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C2CCCCC2)C2CCCCC2)CC1 13761992 SYJMIXHRYXUAGD-UGNOZXHESA-N 460.707 3.715 0 1 JHAF COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O)ccc1OCCOc1cc(C)nc2ccccc12 28706720 VHLJKBLSYDFWIN-HSZRJFAPSA-N 463.490 3.722 0 1 JHAF CNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1 29128169 KDTMLCXQOWKVOF-UHFFFAOYSA-N 468.468 3.858 0 1 JHAF CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@](O)(CC(=O)O)CCCC2 29342547 CYNYOKRAMQHBKF-SANMLTNESA-N 472.549 3.730 0 1 JHAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCc4ccccn4)nc32)c1 34983859 UPPCVKRCEALPST-UHFFFAOYSA-N 488.498 3.967 0 1 JHAF Cc1ccc(CN[C@@H]2C[C@@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 40411305 NLONFJGNHQMKBJ-RJGXRXQPSA-N 490.570 3.501 0 1 JHAF COc1c2c(cc3c1[C@H](c1ccc(OC(=O)c4ccccc4)c(O)c1)[C@H]1C(=O)OC[C@@H]1C3)OCO2 40943568 LIHGRQQHTIWFLS-HYVJGQCMSA-N 474.465 3.826 0 1 JHAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCc3ccccn3)cc2)nc1 42922423 XSRICFHUKRZKPX-UHFFFAOYSA-N 485.587 3.751 0 1 JHAF O=C(O)c1ccc(C(=O)N2C[C@@H]3CN(CC[C@H](NC(=O)C4CCCC4)c4ccccc4)C[C@@H]3C2)cc1 58523495 QWHMSODYBQNBGG-NXCFDTQHSA-N 489.616 3.826 0 1 JHAF O=C(N[C@@H](c1ccncc1)c1ccc(F)cc1)c1nc(N2CCC(F)(F)C2)c2cnccn12 71318184 MMHGPBDLBAEOQP-LJQANCHMSA-N 452.440 3.628 0 1 JHAF CCOc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3OC)c2C)cc1 72181556 YANZXFZVFXTTPR-JOCHJYFZSA-N 453.583 3.827 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCc2ccccc2N)co1 82074235 BHXFBLIKVFIXHZ-DEOSSOPVSA-N 484.556 3.864 0 1 JHAF COCCCNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143217 RYGPEIKDCGKPKF-LPHOPBHVSA-N 472.586 3.926 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95603004 JAZMVIWKDLKWHZ-ZYLNGJIFSA-N 482.625 3.826 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)NC[C@H]1C 95662753 BTAIGOZCFZRKBT-ZMPRRUGASA-N 458.534 3.563 0 1 JHAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95699541 IZRLBRGENPZTRE-DMPWYTOCSA-N 497.596 3.638 0 1 JHAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95848259 XNIDTZXWZJJKTK-GAKIBJFNSA-N 476.577 3.923 0 1 JHAF CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(F)cc2)CC1 101642768 OUKGXVIBVLCUHQ-XPWALMASSA-N 459.993 3.738 0 1 JHAF Cc1cc(C)cc(S(=O)(=O)N2CC[S@@](=O)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1 114517361 AAWUFMNLYZZSJH-XIFFEERXSA-N 498.582 3.570 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)nc1 146150074 OEGNOLHLTZVBSU-RHSMWYFYSA-N 464.488 3.938 0 1 JHAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169695123 KDKSEGYNWVZVOQ-FCHUYYIVSA-N 491.544 3.959 0 1 JHAF CC(C)Oc1ccc(Nc2nc(=O)n(CCC(=O)O)c(=O)n2CC2CCCCC2)cc1Cl 200514705 QKIBFGFDLISDQM-UHFFFAOYSA-N 464.950 3.644 0 1 JHAF CN(C)c1ccccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O 219785512 WDZUFQFNCNLZMJ-FQEVSTJZSA-N 482.540 3.813 0 1 JHAF CN1CCN(CC(=O)O[C@H]2C[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 299808825 VANYNAYYQKUCBP-NVVJBRLPSA-N 461.650 3.827 0 1 JHAF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299879075 KFCIIUOLWUZZLT-IXPOBCMSSA-N 463.531 3.861 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(SC(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1 586936551 ITZMVHCCEPOWNM-QLJPJBMISA-N 461.487 3.584 0 1 JHAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(O)nc(O)nc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587056352 PKAPESNYUIKDLO-ZDUSSCGKSA-N 462.293 3.636 0 1 JHAF CCN1N=C(C(=O)O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc3c(cc21)OCO3 587336419 KDBUKAKRRMHNPA-GJZUVCINSA-N 490.443 3.795 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Br)cc1)([C@H](C)NC(=O)CCC(=O)O)O2 587372833 RKZSXZNWMVRNIN-XMHCIUCPSA-N 475.339 3.570 0 1 JHAF COC(=O)[C@@]1(c2nc(N)sc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587376569 PPEMJSIICAWXSQ-JLTOFOAXSA-N 493.310 3.760 0 1 JHAF Cc1oc2nc(Br)nn2c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548215 TXZGVGCCJRLNMN-XOBRGWDASA-N 456.252 3.976 0 1 JHAF C[C@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590924 DGIKGIFILXNZPH-SHQCIBLASA-N 475.497 3.507 0 1 JHAF CCOc1ccc(-c2nn(C(=S)NCCCN(C)C)c(=O)c3ccccc23)cc1OCC 587669242 CACASJPIOIXGMF-UHFFFAOYSA-N 454.596 3.535 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587773380 YLYQOVZISQDVHU-PXROXKMBSA-N 477.330 3.813 0 1 JHAF CN(C)S(=O)(=O)c1ccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)cc1 653671273 ISPJDYFLKGYURH-QGZVFWFLSA-N 495.634 3.521 0 1 JHAF CCOC(=O)[C@@H]1Cc2ccncc2[C@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962636583 XGVMCEWUZBIIHN-CLHVYKLBSA-N 494.544 3.510 0 1 JHAF CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962766388 OCCVTRWVKUUHCY-MAUKXSAKSA-N 460.374 3.961 0 1 JHAF COCC[C@H](NC(=O)OC(C)(C)C)[C@@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963179595 MKHPHCFPTPDBPQ-XEZPLFJOSA-N 466.884 3.929 0 1 JHAF COc1cc2c(cc1OC)[C@]1(C[C@H]2N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963412643 FBPDKQGBBSHDKZ-XZFDQLJLSA-N 497.551 3.984 0 1 JHAF C=CS(=O)(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)c1 1857769149 JLIJEMCPYYMHGK-MRXNPFEDSA-N 467.591 3.719 0 1 JHAF Clc1ccccc1[C@]1(Cn2ccnc2)OC[C@@H](OCc2ccc(N3CCOCC3)cc2)CO1 1857773205 MOERNEWHDHHREB-RZFKFIIISA-N 469.969 3.858 0 1 JHAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)N3CCOCC3)c3nc(-c4ccsc4)sc3C[C@@H]12 2356305286 FITYVOSIJTYVNN-BMWOYSCSSA-N 476.664 3.536 0 1 JHAF COc1cccc(CN(Cc2cccc(OC)n2)C[C@@H]2COCc3nc4cc(C)ccc4n32)n1 2356524234 WKAZHEXNDLMQIM-OAQYLSRUSA-N 459.550 3.926 0 1 JHAF O=C(N[C@H]1CN(Cc2ccc3c(c2)OCO3)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 2356818466 DUBCTIDHXUPTAP-LOSJGSFVSA-N 474.557 3.750 0 1 JHAF Cc1ccccc1S(=O)(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(Br)c1 61942623 OLVPRVXZYCKLCQ-WDSOQIARSA-N 451.386 3.755 0 3 JHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4080797 VUTPORKXHLWNNS-KAGYGMCKSA-N 455.942 3.615 0 1 JHAF CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]1CC(=O)[C@@]1(C)C2=CC(=O)O[C@H](c4ccoc4)[C@]2(C)CC[C@H]31 5641696 QUTATOGBENCRSS-SXSNDQIRSA-N 454.519 3.926 0 1 JHAF in-man O=C(O)c1ccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccc(F)cc4)cc3)C2)cc1 15672255 MSWHNAASJDPATN-CLJLJLNGSA-N 492.547 3.858 0 1 JHAF biogenic Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[C@](c4ccc(O)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 26008235 VRISETOTWZXGJT-IEMNPEDLSA-N 485.602 3.905 0 1 JHAF CCN(CC)C(=O)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(Br)cc1 29124234 QAIJYTHUEAFCHA-NRFANRHFSA-N 475.383 3.809 0 1 JHAF CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCN(c4ccccc4OC)CC3)[nH]2)c1 29566166 BGDYEYPXORXJHR-UHFFFAOYSA-N 469.607 3.815 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)N3CCCNCC3)co2)cc1 82073027 NFEDIUWKKLATJY-QHCPKHFHSA-N 468.598 3.727 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OC[C@H]2CCCN2C)co1 82088112 TYOULDYMSLNVCP-QPPBQGQZSA-N 477.561 3.603 0 1 JHAF O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NC1CCNCC1 95577095 IGJYNUHXOFRDGF-UHFFFAOYSA-N 458.335 3.625 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@H](C)N(C)C[C@H]1C 95691570 ZWOJFBYNCHARNU-STSQHVNTSA-N 460.619 3.577 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95794046 OYQKYLADJSEEFH-ZOCZFRKYSA-N 485.547 3.794 0 1 JHAF C[C@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95901520 SNGIXDWGPLKZOT-DDMNXORRSA-N 487.556 3.596 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95905851 AEFADZCEQYXFMC-DNVJHFABSA-N 469.973 3.643 0 1 JHAF COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO 95907724 NZLQXMVOBBVVSF-CWDLOFLHSA-N 495.620 3.597 0 1 JHAF Cn1cnc(S(=O)(=O)N2CC([C@H](NC(=O)c3ccc(Cl)cc3Cl)c3cccs3)C2)c1 103262885 WCHGHPZTUAGWLL-SFHVURJKSA-N 485.418 3.580 0 1 JHAF Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(I)cc3)CC1)CC2 103268387 KZRRDNCOFUHBIS-LJQANCHMSA-N 450.320 3.513 0 1 JHAF COc1ccc(-n2nc(C3CCN(C(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)c(F)c1 145834010 DWZCOBRWEIEZLF-UHFFFAOYSA-N 477.544 3.903 0 1 JHAF COc1cc(NC(=O)[C@H](CC(=O)c2ccc(C(C)C)cc2)N2CCN(C)CC2)cc(OC)c1 169333757 RJODTGUKPWQRSI-DEOSSOPVSA-N 453.583 3.655 0 1 JHAF CC[Si](CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1 170184507 XRFCYQRGFVMHRQ-NRFANRHFSA-N 472.698 3.632 0 1 JHAF COc1cc(/C=C\C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)Cc4ccccc4)C[C@H]2N3C)cc(OC)c1OC 195981713 FKUUUFHXKIFGSF-APUMOPOLSA-N 495.572 3.658 0 1 JHAF CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCC[C@@H]1C(=O)O 261153444 PJQIIQDUTSQWIS-QGZVFWFLSA-N 489.569 3.815 0 1 JHAF C[C@]1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)CC1=CO[C@H]2C=CC=C[C@H]12 299822679 DDFQWVWBEJPTSM-TVZXLZGTSA-N 484.980 3.939 0 1 JHAF O=C1N[C@@](O)(CCn2cnc3ccnc(Cl)c32)C(OCc2ccccc2)=C1OCc1ccccc1 473155000 NUSUKSVSPVAASE-AREMUKBSSA-N 490.947 3.938 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(C[C@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2c1 586984630 HVCDWDIDSJHFHJ-IBGZPJMESA-N 493.427 3.824 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c2c1 586985106 ZEZZFNAFFYSKPF-INIZCTEOSA-N 451.390 3.646 0 1 JHAF CCOC(=O)Cc1ccc2nc(CCc3nc4nc(-c5cnn(CC)c5)cc(C(F)F)n4n3)[nH]c2c1 587129995 ITIOAKJLSPTRTL-UHFFFAOYSA-N 494.506 3.712 0 1 JHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587140977 LQFOLXQIJVBYQY-QGZVFWFLSA-N 475.951 3.668 0 1 JHAF Cc1nccc2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc12 587176878 ICFFKGMLLDHYDY-TXEJJXNPSA-N 479.535 3.630 0 1 JHAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc1)CC2=O 587481318 BEQBPSPAQYMCTE-XDHUDOTRSA-N 459.564 3.683 0 1 JHAF CCOC(=O)c1nocc1[C@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587789982 BDCSDIOVHBWYSX-XUSGNXJCSA-N 460.303 3.974 0 1 JHAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)C(=O)C1 618009604 FUZHCAZRFGKXGF-UHFFFAOYSA-N 459.638 3.946 0 1 JHAF Cc1c2c(nn1C)[C@](c1ccc(CC(=O)O)s1)(c1ccc(Cl)cc1Cl)N[C@H](C(=O)O)C2 962702556 BBMFGTRRZZDUSI-HRAATJIYSA-N 480.373 3.615 0 1 JHAF COc1ccc(OCC(=O)NC2CC2)c([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962722085 YFGBUDLLNYLMRH-SSOJOUAXSA-N 456.583 3.945 0 1 JHAF CC(C)c1nn(C)c2c1[C@](CSc1ncc(CO)n1C)(c1ccc(Br)cc1)NCC2 962920426 SCRIGFVIPQYCGF-QFIPXVFZSA-N 490.471 3.713 0 1 JHAF Cc1c(O)ccc2c1[C@@](CCCCC(=O)O)(c1ccccc1Br)N[C@H](C(=O)O)C2 963466390 CZBIQKQWBIGUHN-HTAPYJJXSA-N 462.340 3.951 0 1 JHAF C[C@H](c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21 1772651095 SDLSOMJHYNKGRN-CQSZACIVSA-N 493.506 3.684 0 1 JHAF COc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c2c1 1857636788 WHLYHVMNQXIRDD-QHCPKHFHSA-N 480.012 3.962 0 1 JHAF CCOC(=O)c1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn12 1857758426 QMAMTXZUVBLITC-UHFFFAOYSA-N 470.482 3.522 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4OC)CC3)[C@@H]1CO2 26746329 NJTFNKZJGXSOMJ-CACUEOBGSA-N 493.604 3.545 0 1 JHAF CN(C(=O)c1cc2n(n1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O)c1ccc(F)cc1 38149872 CGLCAAPOXYFZGX-UHFFFAOYSA-N 489.595 3.983 0 1 JHAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc5cnccc5c4)cc3)NC(=O)NC1=O)C2 58582647 OYHZLHWZRAXZTL-NDEPHWFRSA-N 494.507 3.726 0 1 JHAF CCOC(=O)N1CCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)CC1 82125318 JDZUKJZGTIZLSO-UHFFFAOYSA-N 457.556 3.599 0 1 JHAF CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)CCCCO)O3)O1 85595023 QZYROKFQYJOPDX-HOFKKMOUSA-N 486.561 3.648 0 1 JHAF biogenic,in-vitro CN(CCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)cc1)[C@H](N)CC2)S(=O)(=O)CC1CC1 88260751 BZFCKIDOAYCLFO-DNQXCXABSA-N 463.043 3.990 0 1 JHAF Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12 88345740 WWPHWWOFUHMIHR-UHFFFAOYSA-N 478.516 3.805 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H](C)N(C)C[C@H]1C 95688323 IAEXBJMXVKONHW-QZMQVMSPSA-N 472.561 3.906 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(CC5CCOCC5)CCCCN4[C@H]3CO)cc2)c1 95877146 HTOXPRASVGCNJV-SSBOKUKZSA-N 491.676 3.707 0 1 JHAF C[C@H](NC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95899642 YXOZCKNWIXJXGW-WZWGQBAESA-N 464.562 3.687 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1 96903453 CWSHQIYLOHFEFL-UHFFFAOYSA-N 476.562 3.612 0 1 JHAF COc1ccc(S(=O)(=O)N2C[C@H]3CC[C@H]2[C@H](C(=O)Nc2ccc(OC(C)C)cc2)C3)cc1 101283342 MLSSUQLMXOYBDN-IMRHEYAYSA-N 458.580 3.910 0 1 JHAF CO/C(O)=C1\C(C)=NC(S)=N[C@H]1c1cc(OC)c(O)c(I)c1Cl 103907073 MXABNUKPSUOPBV-ZWSXMNCCSA-N 468.700 3.876 0 1 JHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN4CCC[C@@H]4C3)cc2)n1 142060723 FZGSRDNAVMFKNO-WWPVKYPJSA-N 464.614 3.911 0 1 JHAF O=C1[C@H]2C[C@@H](NS(=O)(=O)c3ccccc3Cl)C[C@H]2CN1c1ccc(OC(F)(F)F)cc1 143650366 ZCLNJVVEHPLNDO-XEZPLFJOSA-N 474.888 3.959 0 1 JHAF CCC[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149106230 SBLWXRSIUPZIPI-KLHJMIIUSA-N 479.547 3.581 0 1 JHAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CN(C(=O)CO)CC5)nc32)CC1 169700168 GWYAHYQRVHZFDB-MAEOIBBWSA-N 471.565 3.746 0 1 JHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)F)c3)C[C@@H]3C[C@H]32)c2ccccc21 205053648 UCPZLYBMWTUYQE-RQUSPXKASA-N 469.448 3.803 0 1 JHAF COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5c(O)cccc5O4)ccc3O[C@H]2CO)ccc1O 254120908 ULLXWHUHJMBELZ-PBXXJUDPSA-N 450.443 3.686 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](C)O)cc1 299876984 GNRIEOWUHQBLAQ-ITZVVWHKSA-N 456.627 3.887 0 1 JHAF C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 299882692 QEEUOLOLRMBWNK-KWTBFXGESA-N 472.585 3.579 0 1 JHAF Nc1ccc(-c2ccc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c3c2)cc1N 586942341 KFVVTWJKIHHOKP-UHFFFAOYSA-N 478.397 3.697 0 1 JHAF CCOC(=O)C(=O)Nc1ccccc1[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433261 PLNAILNEZPZPTI-HRFSGMKKSA-N 457.482 3.888 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587807296 MPPBGQIQTXIARL-XUSGNXJCSA-N 450.304 3.772 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2cncc(Br)c2)N1 587845490 AXPFQHNSRJPDPI-DYZYQPBXSA-N 492.208 3.568 0 1 JHAF CCS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 653785906 LGBUIMQMRVZWPC-GOSISDBHSA-N 478.578 3.854 0 1 JHAF O=C(NN1[C@@H](C(=O)Nc2ccc(Cl)cc2)C[C@@H]1C(=O)Nc1ccc(Cl)cc1)c1ccncc1 653817170 QQLABWFHGURULK-WOJBJXKFSA-N 484.343 3.754 0 1 JHAF CS(=O)(=O)c1ccc([C@]2(CCC(=O)O)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962623401 CXQHOSNTOZBHKP-RBJSKKJNSA-N 490.625 3.945 0 1 JHAF Cn1cc([C@]2(c3ccccc3F)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1C=O 962646044 WADYLLFQVZUQOX-UNMCSNQZSA-N 462.399 3.766 0 1 JHAF Cc1ccc([C@@]2(c3c(N)nc4n3CCC4)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962672507 UBFCTUJEKSKRGX-IZLXSDGUSA-N 467.573 3.659 0 1 JHAF CCOC(=O)[C@H](C(=O)c1ccc(OC)cc1OC)[C@H](SCCN)c1ccc(OC)c(OC)c1 1772597606 VXCIWWAYMNXVAL-FYYLOGMGSA-N 477.579 3.516 0 1 JHAF COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3Cl)o2)C(=O)NCCCO)cc1 1857613739 PSKBLVQVZIBFHA-QNGOZBTKSA-N 454.910 3.878 0 1 JHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)NCc1cccnc1 2356308118 RJKCPYWEUTYAGS-MRBNAHHJSA-N 492.645 3.722 0 1 JHAF C[C@@H](C=C[C@@H](C)[C@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356392422 CAJSDLMSCZXCNV-LVMCWWOISA-N 464.687 3.520 0 1 JHAF C[C@H](CO)C(=CCO)CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2C3=C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]21C 2356411135 IQFXYYQXYHWLIR-ULIMWNJXSA-N 474.682 3.751 0 1 JHAF C[C@H](C=C1C(=O)N(C)[C@@H](C[C@@H](CO)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356550440 GDHLAVHINSNNNB-WEDXCCLWSA-N 475.027 3.544 0 1 JHAF COc1ccc([C@]2(O)c3c(ccc(C=C[C@]4(C)OC(C)(C)[C@@H]5C[C@@H]54)c3O)NC(=O)[C@@H]2OC)cc1 2356589998 AISVMTZASACEBH-JQSGFCRHSA-N 465.546 3.821 0 1 JHAF C[C@@H]1C[C@H](O)[C@H]([C@H](C)[C@@H]2[C@H]3C[C@@H]4[C@@H]5CC(=O)[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@@]4(O3)C2(C)C)N(C)C1 2356782628 JZFRPEJMJHPTGA-VEDISDQNSA-N 473.698 3.900 0 1 JHAF CC=C(C)C(=O)O[C@]1(C)CC=C[C@H](C2=CN[C](N)C=C2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356855597 UHIPXUUIYNKNIQ-UIFDUCBYSA-N 459.522 3.802 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]21CC 12726461 LCXCDVDGSXJKAN-KYCQWFEFSA-N 465.937 3.942 0 3 JHAF COc1cc2nc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC 601646 DGUCMTZXMJORQA-UHFFFAOYSA-N 483.572 3.710 0 1 JHAF CCCCc1nnc(SCCO)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 2004063 YBNPQDJXBUCQRI-UHFFFAOYSA-N 454.552 3.704 0 1 JHAF COC1(c2cc(F)cc(OCc3cc(-c4ccc(Cl)cc4)n(S(N)(=O)=O)n3)c2)CCOCC1 13439549 WYRUXQCDQBMXFY-UHFFFAOYSA-N 495.960 3.625 0 1 JHAF COc1ccc(CCNS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)cc1OC 20580838 BFWLVZUTPKZKBN-UHFFFAOYSA-N 462.471 3.960 0 1 JHAF Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]32)cc1 25226356 ISMMUGBRJWRKOS-YDZRNGNQSA-N 450.413 3.527 0 1 JHAF biogenic Cc1cc(C)c(-c2ccc(S(=O)(=O)N3CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]3C)cc2)c(C)c1 26498453 NNAMJJLDNCRDRG-WZONZLPQSA-N 498.567 3.814 0 1 JHAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)c1OC 26771839 ZFZPWHYOOFMYHL-ATIYNZHBSA-N 491.588 3.685 0 1 JHAF biogenic CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H]2NCC[C@H]2c2ccc(Cl)cc2)CC1 29041011 VKSBNSVCGDHMDL-VJBMBRPKSA-N 459.009 3.929 0 1 JHAF CN(Cc1ccc(-c2ccn[nH]2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 40423690 TXTAZTVMAUOMRJ-UHFFFAOYSA-N 478.556 3.863 0 1 JHAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2c[nH]c3ccccc23)CC1 40951509 SNPLHLWWTKAUCZ-UHFFFAOYSA-N 484.984 3.711 0 1 JHAF Cc1cccc(C)c1COc1cc(NC(=O)Cc2ccccn2)ccc1N(C)S(C)(=O)=O 45286958 BBBJFSAOFWAAQM-UHFFFAOYSA-N 453.564 3.854 0 1 JHAF COc1ccc2c(c1)C[C@H](c1nc(N(C)CCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2 66099993 MGIFMDYPBYQWCY-IBGZPJMESA-N 458.566 3.745 0 1 JHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(C)(C)C3)c(Cl)c2)n1 72124916 FNZJYDYAQSDVIG-UHFFFAOYSA-N 464.961 3.649 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C 82196970 GUKLIVPIDQUPNF-GPXNEJASSA-N 499.677 3.559 0 1 JHAF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)cc1 82213702 VPCFWGNGRQHATJ-BJESRGMDSA-N 468.594 3.797 0 1 JHAF CC(=O)N1CCN(c2nc(NCC3(c4ccc(Cl)cc4)CCC3)c3c(n2)C(=O)N(C(C)C)C3)CC1 84614584 YFZDMDKJMXKVQS-UHFFFAOYSA-N 497.043 3.697 0 1 JHAF COc1cc(N[C@H](C)CCCNC(=O)NCCC[C@@H](N)C(=O)O)c2nc(C(C)(C)C)ccc2c1 84636057 KHIONPYJXQAOLB-VQIMIIECSA-N 473.618 3.613 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(Cc2ccccc2F)C[C@H]1C 95692612 BEBQDKOSRNKXPA-GAKIBJFNSA-N 471.573 3.790 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccnc1)O2 95725861 OOSJLFQXFIXIOO-CUVVAGTFSA-N 490.604 3.504 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H]1CO2 95888923 SBSTUTGJGVEBLG-MFHCRVQTSA-N 479.577 3.683 0 1 JHAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3Cl)nc12)N1CCC[C@@H](O)C1 118396041 FSUQVGZSTAPXLA-DNVCBOLYSA-N 458.925 3.852 0 1 JHAF C=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O 136501872 NFSUDFPUVQNBSA-WZOHSFFVSA-N 495.023 3.936 0 1 JHAF O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc(Cl)c2)[C@H]1C(=O)c1ccc2c(c1)OCCO2 169689215 APXWBAKINIZCMY-LEWJYISDSA-N 451.862 3.856 0 1 JHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1 169707379 KADKQOMVUYKOFT-INIZCTEOSA-N 476.430 3.832 0 1 JHAF CC(C)(Cn1c(=O)nc(Nc2cccc(Cl)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O 200505804 VRQZGCHSOQRPQF-UHFFFAOYSA-N 463.321 3.615 0 1 JHAF O=S(=O)(NCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1Br 221452376 ATAHYCICYQTNNY-UHFFFAOYSA-N 464.389 3.642 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 299880277 MAGQANZWNXXJHQ-NWSQWKLXSA-N 455.942 3.568 0 1 JHAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 299885962 WIWYQDZJWSFQAY-VANUSSGQSA-N 474.557 3.776 0 1 JHAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(CO)ccc3F)nc1-2 587140547 MVMFOZJMIOSNBX-UHFFFAOYSA-N 484.470 3.784 0 1 JHAF CC(C)(C)OC(=O)N[C@]1(c2nc3nc(Br)c[nH]c-3n2)[C@@H]2CCCO[C@@H]2C1(C)C 587238661 FRJSYDISCIUNOI-FKWBGFQESA-N 452.353 3.622 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)NCCC(=O)O)(c2cccs2)N1 587846866 JBFYLTKQKWSNRW-ODXCJYRJSA-N 469.376 3.799 0 1 JHAF CCc1nnc([C@@H]2[C@H]3CN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)C[C@H]32)o1 653803313 SITVNOYPJIHALW-FMZFGDPQSA-N 472.589 3.514 0 1 JHAF COc1ccc(CNC(=O)c2cc([C@]3(C)c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)c[nH]2)cc1 962661534 HVMGIJNWCKRKNM-WDYNHAJCSA-N 498.583 3.864 0 1 JHAF CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963023871 IMZZHOFIJNKNTJ-CBZJRKILSA-N 474.561 3.683 0 1 JHAF CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2C(=O)NCCN2CCCCC2)C1 1772571470 INBHVRADEDQBKJ-UHFFFAOYSA-N 495.620 3.718 0 1 JHAF Cc1nc([C@H]2C[C@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2[C@H](O)c2ccccc2)n1 1772584737 KNXBJKYUCFBCHA-XLNZFTOWSA-N 451.534 3.914 0 1 JHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2Cc3c[nH]nc3C2)c(-c2cncnc2)c1 1772650103 PGNUJNXXHJGVQF-UHFFFAOYSA-N 467.411 3.933 0 1 JHAF NC(=O)c1c(NC(=O)c2ccc(CN3CCOCC3)cc2)sc2c1CC[C@@H](c1ccc(O)cc1)C2 1772650709 KEHLUKQCBMRTHX-HXUWFJFHSA-N 491.613 3.910 0 1 JHAF COc1ccc2ccc(OCC(=O)NS(=O)(=O)c3cc(C)cc(Br)c3)cc2c1 1857594499 CLBZOGCIJMRQIE-UHFFFAOYSA-N 464.337 3.803 0 1 JHAF O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(F)cc3)cc2)cc1 1911581170 JIGYSUHCCCMGQE-DEOSSOPVSA-N 476.504 3.910 0 1 JHAF CC(=O)Oc1c2c(c(OC(C)=O)c(C(C)C)c1OC(C)=O)C(=O)C[C@@H]1[C@@]3(CCC[C@@]1(C)C(=O)O3)C2 2356534232 YWPXLGCEDJELJZ-FMLDBKJISA-N 486.517 3.817 0 1 JHAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3ccco3)C2)c1 785700 GLNKPRMCEHEUIY-PKTZIBPZSA-N 466.509 3.586 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 790760 LFROULRMUHOXTG-MLLCRADBSA-N 472.626 3.895 0 1 JHAF Cc1c(C(=O)NCCC2=CCCCC2)sc2ncn(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)c(=O)c12 2926565 GMERMOBFGIUMGZ-CALCHBBNSA-N 470.639 3.891 0 1 JHAF COc1ccc(-c2cn3c(n2)sc2cc(C(=O)N4CCN(c5ncccn5)CC4)ccc23)cc1 9406388 NAVPEMDFVZGHOL-UHFFFAOYSA-N 470.558 3.977 0 1 JHAF Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4F)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)cc1 9598146 QUWISDSGSMNHPR-QSGNWFJVSA-N 458.489 3.650 0 1 JHAF CCCN(CCC)CCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1 34048920 LRNKZUGRIWCCJC-UHFFFAOYSA-N 465.646 3.967 0 1 JHAF CCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1 45283305 SNMHDHJEXUFVCO-FQEVSTJZSA-N 450.656 3.665 0 1 JHAF COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CCN(C)CC1 58599272 XUOLVBAGYYFZBE-UHFFFAOYSA-N 454.390 3.765 0 1 JHAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(Br)c3)cc2N1 59203348 WZKUZUWJZRNLDA-JOCHJYFZSA-N 451.276 3.634 0 1 JHAF COc1cc(/C=C/C(=O)Oc2ccc(OCc3c(-c4ccccc4)no[n+]3[O-])cc2)ccc1O 84732821 YPEPEUOLGUHAQJ-RIYZIHGNSA-N 460.442 3.887 0 1 JHAF CN1CCN(CC(=O)N[C@@]2(c3ccc(C(C)(C)C)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1 95553917 GMPYEOWYKXIMNB-RUZDIDTESA-N 489.447 3.850 0 1 JHAF Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95712794 QPTYATRKOYLKCJ-DFIYOIEZSA-N 472.651 3.772 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)CC1CC1 95716650 AKQMXNIKXXYMCG-CSTWXDCGSA-N 484.662 3.967 0 1 JHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccnc1)O2 95725858 OOSJLFQXFIXIOO-XMERXJNXSA-N 490.604 3.504 0 1 JHAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95873833 SIYYEWYFNKARIB-RMTZWNOUSA-N 481.593 3.501 0 1 JHAF O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O)Nc1cccc2c1OC(F)(F)O2 115474598 QBBZZDIQIBBIPR-UHFFFAOYSA-N 489.884 3.537 0 1 JHAF C[C@H](NC(=O)c1cncnc1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709631 DWBCYXRRBGKPHO-HRAATJIYSA-N 469.492 3.664 0 1 JHAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCNCC6)cc5c4)n3c2)cn1 218821893 CNTWESABJIWHCV-UHFFFAOYSA-N 456.579 3.993 0 1 JHAF COc1cc2[nH]c(=O)sc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)C)C3 225190936 GGTYVCJURXJBMC-JTQLQIEISA-N 455.565 3.540 0 1 JHAF Cc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2cc1Br 586946136 NWIBRFNVAWDGQL-AWEZNQCLSA-N 450.358 3.758 0 1 JHAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c(F)c2)c1 587147491 PBCQVXJKPMGZCA-UHFFFAOYSA-N 469.494 3.993 0 1 JHAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587205112 XQBXUONQEYKDTK-KRWDZBQOSA-N 475.471 3.913 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355234 CQXASLLVEHFHSL-ZEQKJWHPSA-N 478.428 3.647 0 1 JHAF CCOC(=O)N1CCN([C@H](C)[C@@]2(c3cccs3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587453576 XKBBXCQDPFJLTH-HGDBAGAISA-N 456.564 3.562 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]1C(=O)O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587580280 BVACQCWZZXEPDC-HGDBAGAISA-N 455.463 3.577 0 1 JHAF COC(=O)[C@@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587586797 JTAHGJAFLMTGKH-PISWEHOVSA-N 469.490 3.665 0 1 JHAF CC(=O)c1ccc2c(c1)[C@](CCCO)(c1ccc(N)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962632884 UPWBFCBVZQNVDN-NVQXNPDNSA-N 468.550 3.734 0 1 JHAF N=C(N)Nc1ccc(C(=O)Oc2ccc(CCC(=O)NCc3cccc(C(=O)O)c3)c(Cl)c2)cc1 1772579698 BTSOZAZYTDQHPD-UHFFFAOYSA-N 494.935 3.812 0 1 JHAF COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(C)cc2c1=O 1772586147 NRGYCLBLMROGTB-UHFFFAOYSA-N 459.468 3.964 0 1 JHAF C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772619162 FUIOBDQCRVPBTK-KBXCAEBGSA-N 461.488 3.566 0 1 JHAF O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(F)cc3)CC2)CC1 1772653863 DWGSRYAJPXSOJO-UHFFFAOYSA-N 482.625 3.987 0 1 JHAF CCCCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 1857635055 RLPLIRZVVBWBQK-UHFFFAOYSA-N 455.505 3.846 0 1 JHAF OC/C=C/c1ccc(O)c(/C=C/[C@]23CCC(CO)=C[C@H]2c2cc(/C=C/CO)ccc2O[C@H]3O)c1 1857746966 HSTPZCNOYKDQJO-FGWMONEESA-N 462.542 3.610 0 1 JHAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1cccc(F)c1)c1ncc[nH]1 1857750397 QQRFAXHYACPGCH-PDWGEAQMSA-N 468.488 3.923 0 1 JHAF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC=C5C[C@H](OC=O)CC[C@@]54C)[C@@H]3C[C@H](O)[C@@H]1[C@@]2(C)O 2356333652 VNWXSCOWIQXPES-JYKNIOKTSA-N 457.655 3.779 0 1 JHAF CC(C)(C)c1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)N3)cc1 2356820065 FHVFJLITTPYWDV-NFBKMPQASA-N 481.618 3.629 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61896936 MBLDKIHKUOYOPP-FQEVSTJZSA-N 467.374 3.521 0 3 JHAF Cc1ccc(CN)cc1NC(=O)CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O 1552007 BVTOALZLIBJPNB-VWLOTQADSA-N 484.600 3.870 0 1 JHAF CC(C)OCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2158201 HGAZXPLAOAVGNO-HHHXNRCGSA-N 474.561 3.953 0 1 JHAF biogenic CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2)cc1 4038240 LXKDMSQAESPNTB-AOYPEHQESA-N 464.610 3.845 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4152974 WWUXZBCQENKQJA-RLOMUNTMSA-N 452.551 3.996 0 1 JHAF Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCc3cccc(Br)c3)cc1CC2 8588909 UJSJVBDTEZYGCE-UHFFFAOYSA-N 497.393 3.865 0 1 JHAF CCOc1cc(CNC(=O)[C@H](NS(=O)(=O)c2cccs2)C(C)C)cc(OCC)c1OCC 8609120 ZSXUPFXGKIZKJG-HXUWFJFHSA-N 484.640 3.564 0 1 JHAF O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1I 13521962 SPHRAVWTCSZJDM-UHFFFAOYSA-N 451.245 3.614 0 1 JHAF COc1cc(CCNC(=O)[C@@H]2CCCN2C)c(Br)c(Br)c1Br 14417730 QZIAZAUGGXAPPH-JTQLQIEISA-N 499.041 3.736 0 1 JHAF biogenic CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCN(CC)CC)CC(=O)N21 15954104 OCWGURDSNVFPFA-UFHPHHKVSA-N 488.632 3.983 0 1 JHAF biogenic CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)CNc4cccc(C)c4)ccc3CC[C@H]2O)cc1 40394982 GSXZECDKLBPTND-XNMGPUDCSA-N 493.629 3.935 0 1 JHAF Cc1nn(CC(C)(C)O)c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2 40976312 RQUZIFIBACAOQF-UHFFFAOYSA-N 481.622 3.989 0 1 JHAF O=C(CN1C[C@@H]2CCCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 43010074 JFBJCDPDVINJFX-YRVHBCJASA-N 493.567 3.735 0 1 JHAF COc1cccc(C(=O)Nc2ccc(S(=O)(=O)c3cc4c(cc3OC)CCN(C)CC4)cc2)c1 45229465 VTEIFAXQAKZQQK-UHFFFAOYSA-N 480.586 3.819 0 1 JHAF NC1=N[C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OC(F)(F)O3)C2=NCCCN12 45245377 MMUYGEDDWAWBAB-QHCPKHFHSA-N 465.435 3.885 0 1 JHAF O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)CN1CCN(C(=O)c2ccccc2)CC1 73166858 UNBKDWVOADMNKD-VWLOTQADSA-N 490.575 3.839 0 1 JHAF CCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CP(=O)(OCC)OCC 82211061 WVQHDIFRCMKKQO-UXHICEINSA-N 460.552 3.735 0 1 JHAF CCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)[C@@H]1CC(c2cc(OC)c(OC)c(OC)c2)=NO1 84704522 ROSCOKURLLQQOL-FQEVSTJZSA-N 489.956 3.946 0 1 JHAF Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1CCOCC1 95552719 WTYGQYJPGYSNHN-UHFFFAOYSA-N 478.372 3.868 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95692103 MFGGAADVNSTJDM-CEYNDMKZSA-N 499.652 3.948 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)CC1CC1 95727799 NXVHKURFMFTURR-XLNZFTOWSA-N 490.666 3.671 0 1 JHAF COc1cc(OC)c(F)c(-c2ccc(C(=O)NC3=NC(CN(C)C)=CC3)c3nccnc23)c1F 96173419 YCHDNPPENGCGIE-UHFFFAOYSA-N 467.476 3.570 0 1 JHAF COc1ccccc1-n1c(SCC(=O)NC[C@H]2CCCO2)nc2c3ccccc3nc-2c1O 102368596 GVGJVSKQRQMKMS-OAHLLOKOSA-N 464.547 3.627 0 1 JHAF CCOC(=O)C(C(=O)OCC)=C1N[C@@]2(c3ccccc3Nc3ccc(C)cc32)[C@H](C(=O)OC)S1 102945154 GPPZZMJJQUQFNB-NBGIEHNGSA-N 482.558 3.511 0 1 JHAF CCc1sc(C(=O)CCc2cc(C)c(OC[C@H](O)CO)c(C)c2)c2c1C[C@@H](N(C)C)CC2 103258580 BNAYGRHAZCJGKP-VQTJNVASSA-N 459.652 3.894 0 1 JHAF CC(C)(NC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1 118719398 RIFYYLZKTHFIHV-UHFFFAOYSA-N 458.497 3.675 0 1 JHAF COc1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 135957400 DAYOCFZFXXEMIZ-WRALFONMSA-N 474.513 3.759 0 1 JHAF Cc1nn(-c2c(F)cccc2C(N)=O)cc1CN1CCC2(CC1)OCCc1cc(F)sc12 169308841 DFXWFQJIJYLWBM-UHFFFAOYSA-N 458.534 3.683 0 1 JHAF Cc1nn(C)c(C)c1-c1cc(C(N)=O)nc2cc(CN3C[C@@H](C)O[C@@H](C(F)(F)F)C3)ccc12 221610681 XEDZLCTZUWDCPR-MPBGBICISA-N 461.488 3.503 0 1 JHAF O=C1C[C@@]2(C(=O)Nc3ccc(Br)cc32)c2cnn(Cc3ccc(Cl)cc3)c2N1 299871876 ZITXFDJIWYFDQE-FQEVSTJZSA-N 457.715 3.928 0 1 JHAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H]1CCC[C@H]2N1CCCC1 473169974 PAVYSOUZQLFNIW-DYXWJJEUSA-N 454.398 3.832 0 1 JHAF CN(CCOc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@@H](N)CC2)S(=O)(=O)CC1CC1 473210158 GPBWNJIKIOCLPN-RPWUZVMVSA-N 463.043 3.990 0 1 JHAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc3cn[nH]c3cc2[nH]1 586977315 FHHXGAHNWCPSDY-NSHDSACASA-N 451.122 3.912 0 1 JHAF O=S(=O)(c1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2c1)N1CCOCC1 587111234 BKMYRIQSTLFPDF-UHFFFAOYSA-N 462.453 3.818 0 1 JHAF Clc1ncnc2[nH]c(-c3ccc(I)c(I)c3)nc12 587179419 WZIMSKMEGMTONX-UHFFFAOYSA-N 482.450 3.883 0 1 JHAF CC(C)COc1cc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2cc1Br 587227710 SQVAJMYWMZDEBH-UHFFFAOYSA-N 489.370 3.903 0 1 JHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(Br)c(C)c3[nH]2)c1 587232514 YGNRYOMSGRMDSU-UHFFFAOYSA-N 459.344 3.581 0 1 JHAF Cc1ccc(S(=O)(=O)N2CC3(C2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587370434 WTJSWIQVFWNFAU-JOCHJYFZSA-N 453.491 3.642 0 1 JHAF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc1)[C@@H](C2)C3=O 587445666 XKKZFTMSFASIEI-FDDCHVKYSA-N 451.523 3.636 0 1 JHAF O=C(O)c1cc(O)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cccc(O)c1C2=O 587605962 CGTCIOOHZGREPL-LXFBAYGMSA-N 496.427 3.951 0 1 JHAF COC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1 653837721 XVUXQMDIWFXDKH-CQSZACIVSA-N 499.159 3.570 0 1 JHAF CC(C)OC(=O)N1CCC(n2ncc3cc(Oc4cccc(S(C)(=O)=O)c4)ncc32)CC1 653859621 XTHUECUUQGZADY-UHFFFAOYSA-N 458.540 3.809 0 1 JHAF COc1ccc([C@H]2C[C@@]3(N[C@H](C(=O)O)Cc4cccc(F)c43)c3cc4c(cc3N2)OCO4)cc1 962901523 QRGMMGZGQODNPN-LZCXECNNSA-N 462.477 3.962 0 1 JHAF CC[C@H](C(C)=O)[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963067509 QGJHEELVMFYQDX-CKRAVPEWSA-N 458.555 3.996 0 1 JHAF COc1ccc([C@]2(c3oc4ccccc4c3N)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1OC 963493470 WMUUJVPJUYVUQH-PPHZAIPVSA-N 474.513 3.937 0 1 JHAF COc1ccc(-c2cncc(F)c2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772572971 IFRCRFUUBRCZSU-UHFFFAOYSA-N 492.488 3.989 0 1 JHAF COc1ccc(CCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)OC(C)(C)C)cc1 1772611023 CCNDUBWXFOEZSN-QFIPXVFZSA-N 490.641 3.746 0 1 JHAF C[C@@H]1CCCC=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@@H](OC(=O)CC(=O)O)CC=CC=CC(=O)O1 1857626532 ZJSLOGHFCRASLO-NAVOZUGXSA-N 488.577 3.718 0 1 JHAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(/c1ncc[nH]1)c1ccccc1F 1857630596 SOGRXRUVMXTWKS-PDWGEAQMSA-N 468.488 3.923 0 1 JHAF COc1cc(N2C[C@H](C)N[C@H](C)C2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2 1911575147 ZNXHAVABCOJKCG-IYBDPMFKSA-N 459.554 3.749 0 1 JHAF COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)[C@@H]1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3O 2356575999 KGGKDBGWQMLMND-AYFVDOEKSA-N 478.589 3.634 0 1 JHAF COC(=O)[C@@H](CC(C)C)NC(=O)CCC(C)=CCc1c(OC)c(C)c2c(c1OC)C(=O)OC2 2356576335 WRIAWOBSNUUJRD-LJQANCHMSA-N 461.555 3.656 0 1 JHAF C[C@@H](C=C[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@@]21C)C(C)(C)O 2356711047 GVBUWUSEFGIKOJ-KQKJASFUSA-N 462.671 3.726 0 1 JHAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763204 ODLHWLQWCWFDKL-JTHBVZDNSA-N 456.583 3.713 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2cccc(C(F)(F)F)c2)C(=O)[C@@]31C 2111942 YMSJSKULTIOYBO-HSZRJFAPSA-N 457.452 3.838 0 1 JHAF biogenic CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4042029 RWMFDZUXFUHKNV-RLOMUNTMSA-N 451.567 3.663 0 1 JHAF COc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1 9204138 TVBRGVQCSCVJDN-UHFFFAOYSA-N 466.515 3.723 0 1 JHAF C[C@@H](C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(I)cc1 10450468 JTQFCUSAWXXQJN-NSHDSACASA-N 479.723 3.609 0 1 JHAF O=C(OCc1ccccc1)[C@@H](Cc1ccc(OCc2ccccc2)cn1)NC(=O)C(F)(F)F 13002404 KFUBHBIVZQKSHE-OAQYLSRUSA-N 458.436 3.994 0 1 JHAF Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc(-c5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O 13561183 UPIORTQCYDXUFS-SFVRFVRKSA-N 468.402 3.700 0 1 JHAF 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 13783319 SNHRLVCMMWUAJD-QDSPRBDYSA-N 476.585 3.637 0 1 JHAF Oc1cc(O)cc(Oc2c(O)cc(Oc3c(O)cc(O)c(Br)c3O)cc2O)c1 14823547 FHSFOZFYKXCSTD-UHFFFAOYSA-N 453.197 3.973 0 1 JHAF biogenic COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cccs3)c2=O)cc(OC)c1 25208337 IJXLWNSKNYZIFL-CVEARBPZSA-N 494.573 3.831 0 1 JHAF biogenic CCOC(=O)CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21 26290713 ATZKJWWUDVCPPQ-SANMLTNESA-N 498.514 3.810 0 1 JHAF CSCC[C@@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)O 34036450 KULAYTGUTXCHSV-JOCHJYFZSA-N 452.580 3.611 0 1 JHAF COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)CC(C)C)C2(C)C)c2ncccc2c1 40422075 HBFCERFDHZLEFB-RXVVDRJESA-N 469.630 3.604 0 1 JHAF COc1ccccc1N1CCN(CC[C@@H](C)NS(=O)(=O)c2ccc3ccccc3c2)CC1 45386897 FLTTZQVAMFZDGS-HXUWFJFHSA-N 453.608 3.728 0 1 JHAF O=C(N[C@@H](CCc1ccccc1)C(=O)NC[C@H]1CC(Br)=NO1)OCc1ccccc1 70460264 DRDOSFIEPAILBU-MOPGFXCFSA-N 474.355 3.528 0 1 JHAF Cc1ccc(OCCN2CCC[C@H](COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)C2)cc1 73390217 YPDJZXNKXCHJTO-SFTDATJTSA-N 464.562 3.842 0 1 JHAF CC[C@@H](COC)Nc1nc(NCC(C)(C)CNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 82119452 ZNYPEAJMWZROHN-KRWDZBQOSA-N 485.585 3.945 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccncc4)cc2)[C@@H]3CO)c1 95875670 ZQUCATWKHBKHQP-PVHODMMVSA-N 477.630 3.670 0 1 JHAF CCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 96270979 BYNYDTWPAMVZGY-GFCCVEGCSA-N 477.480 3.820 0 1 JHAF C[C@H]1CN(C(=O)[C@H]2CN(c3cncnc3)C[C@@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 101338110 LCQYXRIROLJWOT-VHNNBIRDSA-N 492.570 3.977 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@@H]2CN(c2ncc4ccc(F)cc4n2)CC3)c1 101352678 NWJKCXUCJNGHMP-WOJBJXKFSA-N 457.513 3.542 0 1 JHAF CCOC(=O)c1cc(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)n(-c2ncccc2Cl)n1 103170805 WCZJNGKVKLPJGT-UHFFFAOYSA-N 469.929 3.796 0 1 JHAF COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)cc1F 103259216 ONTYRRHLBFPVPK-UHFFFAOYSA-N 475.473 3.521 0 1 JHAF CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)CC2CCC(C(=O)O)CC2)cc1 116673435 SWKSLDOHMMTRJW-UHFFFAOYSA-N 462.543 3.866 0 1 JHAF Cc1ccc(-n2nc(C3CCN([S@@](=O)C(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 145879801 AXJHZWCXCIQLFU-PGUFJCEWSA-N 491.621 3.727 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc(C3(c4nnc5n4CCS[C@@](C)(CO)C5)CC3)cc2)cc1 148292774 WPOVXVHQWWEKNU-RUZDIDTESA-N 462.619 3.767 0 1 JHAF COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCF)nn3)cc1)CC2 169341784 HOJFZBWYIGYUAP-UHFFFAOYSA-N 481.572 3.500 0 1 JHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@@]23CCCC[C@H]2C3(F)F)cc1F 216263965 YXSMNJJREGDZRE-QUCCMNQESA-N 458.502 3.588 0 1 JHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2cccc(C(F)(F)F)n2)cn1 218141296 IUXAIJRAELDFJN-OGHNNQOOSA-N 474.443 3.832 0 1 JHAF CC(C)[C@H]1CN(C)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(Cl)cn3)n[nH]c2C1(C)C 261126350 KFZHVKCGWJCAJH-RDTXWAMCSA-N 474.009 3.542 0 1 JHAF COc1ccc(-c2nnc(-c3ccc4nc(CN(C)S(=O)(=O)c5cccnc5)[nH]c4c3)o2)cc1 586929473 VOKDDJCTEJOOIF-UHFFFAOYSA-N 476.518 3.504 0 1 JHAF O=S(=O)(Nc1ccccc1-c1nc2cncc(Br)c2[nH]1)c1ccc2c(c1)OCCO2 586949851 CVIPZRXKAZRDDJ-UHFFFAOYSA-N 487.335 3.959 0 1 JHAF Clc1ncc(I)c2nc(-c3cnn4cc(Br)cnc34)[nH]c12 587007650 BZNOLWOLBFVEAL-UHFFFAOYSA-N 475.475 3.688 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc([C@](N)(c3ccccc3OCC)C(F)(F)F)[nH]c2c1 587091905 HQWKXMDMCIYFMK-HXUWFJFHSA-N 470.517 3.805 0 1 JHAF C[C@]1(c2cccc(N3CCCS3(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614832 VBNHROLENICSGC-XUZZJYLKSA-N 451.500 3.809 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCc3nnnn3C)c(Cl)c2)N1 587699894 YPWGKGFIDGEKFB-DGIBIBHMSA-N 466.742 3.968 0 1 JHAF CCCOc1cc([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc2nc(N)oc12 962648346 ZNKWVYIKJOGHQZ-CXAGYDPISA-N 451.401 3.786 0 1 JHAF O=C(O)C1=C[C@]2(C(OCc3ccccc3F)=CO1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962671677 SELDWKCIXFGMNL-RRPNLBNLSA-N 490.487 3.725 0 1 JHAF COc1ncc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1Br 963136914 HAWCDYUEWQPLLR-QWHCGFSZSA-N 470.345 3.645 0 1 JHAF COC(=O)[C@@H]1[C@H](c2ccco2)CC(N)=C[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963189575 MTPMJFZPTAAYMR-KGTFQEQRSA-N 484.858 3.565 0 1 JHAF 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450.443 3.748 0 1 JHAF CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2sccc2Cl)CC3)n1 169702264 FMPYMMBNLVOHDY-UHFFFAOYSA-N 454.991 3.859 0 1 JHAF COc1cc(OC)cc(N(CCCN2CC[C@@H](O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 199636074 WXAXVITWIABKBN-JOCHJYFZSA-N 488.592 3.642 0 1 JHAF CNC(=O)c1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1 204762676 OEQPWNJQGQNSKB-UHFFFAOYSA-N 451.490 3.502 0 1 JHAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1 205015297 ZJFKCOOIIVADSZ-RDGATRHJSA-N 483.572 3.809 0 1 JHAF Cc1cc(C(=O)Nc2ccc(C)c(-n3ccn4nc(-c5cccnc5)cc34)c2)cc(S(N)(=O)=O)c1 224217844 HOYMSJGOJZLDEN-UHFFFAOYSA-N 486.557 3.704 0 1 JHAF COc1ccc2c3c1O[C@@H]1C(=O)[C@@H](C(=O)c4ccc(F)cc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253639072 WJPMPBXHYJGSEC-ONXPUHLPSA-N 461.533 3.962 0 1 JHAF O=C(OC[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@@H]([C@H](O)C2CCCCC2)C(=O)O1)c1ccccc1 254170117 ZXXSDMTTYBJLTO-NEWJYFPISA-N 466.530 3.942 0 1 JHAF 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JBHRHJHVQRGGTF-DNQXCXABSA-N 452.551 3.881 0 1 JHAF 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 3978042 SNHRLVCMMWUAJD-BYIAQOQPSA-N 476.585 3.637 0 1 JHAF COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@H](CC(C)C)C(=O)O)ccc23)cc1 15955873 KAUDXAIMFIYTTL-HXUWFJFHSA-N 453.491 3.771 0 1 JHAF biogenic COC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 28000317 GOGQMUMPNFMTOZ-SANMLTNESA-N 497.039 3.936 0 1 JHAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccccc2Cl)cc1 28014395 APTCNMRJZBXRHH-UHFFFAOYSA-N 489.041 3.886 0 1 JHAF COc1ccc([C@@H]2[C@H](C)C(=O)[C@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1 28712960 BBBRFQSVGZIIQM-ORSSICPCSA-N 466.578 3.502 0 1 JHAF Nc1ccc(C[C@H](C(=O)O)c2cn(CC[C@@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)cn1 38270007 BJNWWXIWJGTHSF-GMAHTHKFSA-N 475.593 3.533 0 1 JHAF OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c21 40379488 VXLNELSTYPRMEW-UHFFFAOYSA-N 492.791 3.864 0 1 JHAF in-vitro 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COc1ccnc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1 116815910 HHMXLFOQDCIKTQ-OAQYLSRUSA-N 456.974 3.646 0 1 JHAF CC(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N/C=C\[C@@]1(CC=C(C)C)C(=O)Nc2ccccc21)C(C)C)C(C)C 147923393 RVCGZLLNFZYJTG-QTELXUFMSA-N 496.652 3.506 0 1 JHAF O=C1N[C@@](O)(CCn2cc(Cc3ccccc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1 169328389 DBDOHDUBLODTKI-GDLZYMKVSA-N 496.567 3.723 0 1 JHAF COc1ccccc1[C@@H]1[C@@H]2C(=O)C(C)(C)CO[C@@]2(O)C(=O)N1c1ccc(-c2ccsc2)cn1 169695035 LHTPNMKBQSMAPX-DNRQZRRGSA-N 464.543 3.837 0 1 JHAF COc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N 169704641 ADIFMZOOUGSSJC-UHFFFAOYSA-N 457.416 3.733 0 1 JHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OCCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707192 JUDMMFZQUREJKV-INIZCTEOSA-N 458.440 3.945 0 1 JHAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(OC)c1 201499690 NRFIBSTUDNEIFN-OEOAZWSVSA-N 498.624 3.599 0 1 JHAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccncc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 254156367 OIMWLTSBHXJDGM-MBHZRMRWSA-N 499.592 3.844 0 1 JHAF O=C(O)C/C=C/[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C(F)(F)F)[C@@H]23 299869377 UORKWVOEXXWSOY-OSLMROANSA-N 472.529 3.600 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(C(C)C)cc2)C1 299877802 HXKLIASSYMKXEY-QIGHUWCUSA-N 462.594 3.705 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587026714 MIJCUMZFFKSOGB-CZAAIQMYSA-N 472.636 3.950 0 1 JHAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cc12 587038051 PRNXFDPPSZEWDL-SECBINFHSA-N 471.486 3.604 0 1 JHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Br)ncc5[nH]4)nc3n2)cn1 587128828 RLOBHJNGCDWCEV-UHFFFAOYSA-N 488.300 3.764 0 1 JHAF NC[C@@]1(c2ncn(Cc3ccccc3)c2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342439 NMBBZDQWUCANCD-ATIYNZHBSA-N 458.493 3.571 0 1 JHAF C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587370870 YKKBZPCDFSHLQT-AOYPEHQESA-N 497.544 3.827 0 1 JHAF COC(=O)C[C@]1(CCNC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572847 RISOGUHGXWCMTH-DVECYGJZSA-N 457.479 3.571 0 1 JHAF COc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCCN1CCN(C)CC1 587598683 XYHDBFMPGZMLKC-UFHPHHKVSA-N 490.556 3.730 0 1 JHAF C[C@]1(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587617200 JCJFBIZEETXOIA-CJFMBICVSA-N 473.510 3.881 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587726072 UEBJSUCNKKSZSQ-WIUDPPPLSA-N 468.294 3.646 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(I)ccc12 587730100 FKHVCFYDTZUWDQ-QPFGOUBPSA-N 487.110 3.923 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)Oc3c2c(=O)n(C)c2ccccc32)N1 587768582 KVUQBKRPDXTPKI-KPWVOAKYSA-N 457.299 3.527 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c[nH]c(C(=O)N3CCC[C@H](CO)C3)c2)N1 587788852 ALXUQGYKZFZOCX-QLEMLULZSA-N 464.379 3.559 0 1 JHAF COC(=O)C[C@H]1C(=O)N(C2CC2)C=C[C@@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961772216 BTAAAUWDAKHZGH-KDYSTLNUSA-N 481.593 3.731 0 1 JHAF COc1ccc([C@@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1CSCC(=O)O 962765830 NQMOOSZLYDLLHK-LAUBAEHRSA-N 453.482 3.922 0 1 JHAF C[C@H](O)CN1CCN(CC[S@](=O)C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1 1772636275 NTUJAWIOFULCKV-ADKRDUOOSA-N 455.451 3.830 0 1 JHAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(F)cc3)c(Oc3ccc(Cl)cc3)cnc21 1857566856 CTZZBUXNYUXUGX-UHFFFAOYSA-N 469.900 3.653 0 1 JHAF COC(=O)[C@@H]1C[C@@H]2[C@H](C[C@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@H]2C(C)C 2356389817 HWXLTRXWNMULDC-NZTQAVHWSA-N 498.620 3.816 0 1 JHAF CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@]2(C)CC[C@@]34[C@@H]2[C@H]3[C@@H](C(C)C)CC[C@H]4C)[C@@H](O)[C@@H]1O 2356679399 SXLHYYKUUPZWRV-MDJDMAOFSA-N 450.616 3.835 0 1 JHAF O=C(C[C@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)NC1CCCCC1 2356861606 UKUSBETZJOMFAO-PKTZIBPZSA-N 479.669 3.604 0 1 JHAF Cc1ccc(CN2CCN(CCCn3cnc4c(OCc5ccccc5)ncnc43)CC2)cc1 61935966 PQNYXXPLCWZEIW-UHFFFAOYSA-N 456.594 3.922 0 3 JHAF CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758648 XVMMEVSSQZVABH-QFIPXVFZSA-N 469.557 3.784 0 1 JHAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763195 HZFNYEYFCZAWJV-IFMALSPDSA-N 471.598 3.506 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC(C)(C)O2 776154 MDPVIBSJHVVZTA-NZQKXSOJSA-N 454.567 3.847 0 1 JHAF COc1cc(CCN(C)CCCNC(=O)C/C=C/c2ccc(-n3ccnc3)cc2)cc(OC)c1 3794648 QTTYQKNTVMKMMI-GQCTYLIASA-N 462.594 3.974 0 1 JHAF investigational CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4204624 YLWBTIRXKBFOGL-CBQOVEMMSA-N 473.932 3.755 0 1 JHAF CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CCl)O1 8035291 MUQNGPZZQDCDFT-RSYBUCNYSA-N 454.966 3.889 0 1 JHAF CN1CCN(c2nc(NCCCc3ccccc3)nc(N3CCC[C@H](c4ccc(O)cc4)C3)n2)CC1 13492552 XKZNVWMSNXGIAF-DEOSSOPVSA-N 487.652 3.758 0 1 JHAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@H](C2)N(CC2CC2)CC[C@]341 25999902 RZPNIXIVPLDNKN-DREFJYRUSA-N 475.629 3.727 0 1 JHAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1coc3cccc(OC)c13)CC2 28086930 QTWPJUNNPJCECW-UHFFFAOYSA-N 466.578 3.950 0 1 JHAF O=C(CNS(=O)(=O)c1cccc2ccccc12)N1CCN(c2cccc3ccccc23)CC1 28705182 KUPKCQVUVVZTIY-UHFFFAOYSA-N 459.571 3.620 0 1 JHAF COC(=O)C1=C(N)Oc2c(ccc3[nH]ccc23)[C@H]1c1cc(Br)c(OC)c(OC)c1 29130046 MUUUAXXGRZQQIM-MRXNPFEDSA-N 459.296 3.815 0 1 JHAF CCn1nnnc1-c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 29395246 QJKNUMHHRFDALQ-FQEVSTJZSA-N 465.577 3.965 0 1 JHAF COc1cc2cc(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(=O)oc2cc1OC 49053985 WKTVOGOVFGNXGZ-UHFFFAOYSA-N 465.483 3.842 0 1 JHAF CC(C)NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1 66252403 KTOSTKQYNJBYHF-HKUYNNGSSA-N 474.074 3.943 0 1 JHAF COC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C 95678536 LYNAFNWAMBCYIK-IECBHUPTSA-N 493.604 3.901 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CCc2ccccc2)C[C@H]1C 95687887 COCYWSMJRJVTEJ-GOHWNWGWSA-N 467.610 3.694 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1ccncc1 95712623 CJWYUBOBXDQLNK-YPCDYVTLSA-N 499.677 3.940 0 1 JHAF CCCNC(=O)N1CC2(C1)CN(C(=O)Nc1ccc(F)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95796760 SOSOVIUQWTYAEV-NRFANRHFSA-N 495.555 3.570 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CC5CCOCC5)C[C@@H]34)cc2)c1 95877148 HTOXPRASVGCNJV-NHKHRBQYSA-N 491.676 3.707 0 1 JHAF CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@@H](C)CO 95899220 OWPXWWCVMFAFIQ-JXALWOEJSA-N 483.074 3.803 0 1 JHAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F 95903034 MSBIHNOYSLVJHR-ZHRNDHIYSA-N 497.567 3.591 0 1 JHAF CC(C)[C@@H](NC(=O)Cc1ccncc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272209 JDIFUZQINANERU-RDGATRHJSA-N 458.002 3.565 0 1 JHAF COc1cc2c(cc1O)[C@H](Cc1ccc(OC)c(OC)c1)N(CC(=O)NCc1ccccc1)CC2 96913965 HSGSJIIJCGUGLY-QHCPKHFHSA-N 476.573 3.876 0 1 JHAF COc1ccc(C2=NN(C(=O)COc3ccccc3)[C@@H](c3ccc(OCC(=O)O)c(OC)c3)C2)cc1 103172839 ZVFQAXRAVGOSKC-HSZRJFAPSA-N 490.512 3.924 0 1 JHAF CCCCc1nc2ccn(C(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 103186182 WZAMLFVPDWZIST-UHFFFAOYSA-N 496.575 3.966 0 1 JHAF COc1cc(N2CCC(C)(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C 114230400 FNISJKXTBDDMGF-UHFFFAOYSA-N 480.613 3.696 0 1 JHAF Cc1cc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]3c3ccccc3OCCO)cc2)on1 169695880 CPDCUEDAFHIEAT-LOSJGSFVSA-N 476.529 3.910 0 1 JHAF COc1ccc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2ccccn2)cc1Cl 211322875 BCJVQQJQFQTUGB-CALCHBBNSA-N 464.957 3.532 0 1 JHAF Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1F 221385381 KGVXXLBCDSYWFD-IOASZLSFSA-N 465.501 3.899 0 1 JHAF COc1cc(OC)cc(N(CCNCCF)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 222880357 SHMLFYDRRWCODZ-UHFFFAOYSA-N 450.518 3.745 0 1 JHAF COc1cc(OC)cc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(=O)O)c4)c3)nn2)c1 299827145 GFQGTEQKAZPVLO-UHFFFAOYSA-N 460.446 3.608 0 1 JHAF Cc1ccc(CNC(=O)c2cccc3c2NC(=O)[C@@H](C(C)(C)C(=O)NCc2ccccc2)C(=O)N3)cc1 299833137 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C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95716037 GJNWUWIOUKRSKD-MHPIHPPYSA-N 478.568 3.635 0 1 JHAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)C2=O 95848525 NCIZYGIVVKAPIW-SKPFHBQLSA-N 482.625 3.569 0 1 JHAF CCOC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)o2)nc1C 100273415 PSRLDZCHERLWPG-QZTJIDSGSA-N 466.515 3.994 0 1 JHAF O=C(NCCF)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1 101285985 VNRJYXRJFNRQRD-HZPDHXFCSA-N 493.465 3.514 0 1 JHAF O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CC=C(c2ncc(CO)cc2Cl)CC1 141057981 DBGMZERBWVVMSE-UHFFFAOYSA-N 475.876 3.842 0 1 JHAF Cc1ccc(-c2cn3c(n2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cc1 169339822 SJKKPFZUUSNDQW-IQGLISFBSA-N 464.520 3.520 0 1 JHAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccc(F)cc1F 169686025 UPSUPPAKQAXJGI-IPJJNNNSSA-N 457.477 3.877 0 1 JHAF C[C@H](Nc1ncnc(N)c1C#C[C@@H](C)O)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1 209605466 ALDKJNPCLKNZMS-OLZOCXBDSA-N 496.905 3.595 0 1 JHAF CN1CCC(NC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1 222323482 DRQKPWQINICKLT-UHFFFAOYSA-N 464.961 3.579 0 1 JHAF O=C1O/C(=C(/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2)C(O)=C1c1ccccc1 238737519 XTLHEUFWRQKNNG-YVURAWIMSA-N 455.466 3.736 0 1 JHAF C/C=C(\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@]12C 257476673 LRRBQWHWKJDDAW-FNGTWCDYSA-N 492.697 3.700 0 1 JHAF endogenous,in-man C[C@@H]1C[C@@H]1[C@H](C)C[C@H](O)[C@@](O)(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 299806766 QTOXHNDSMJEJPL-XIMAVPIWSA-N 476.698 3.952 0 1 JHAF CNC(=O)c1ccccc1C(C)(C)C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F 299832699 KFKJRDMWSDTAFQ-QFIPXVFZSA-N 497.539 3.530 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 299885482 VORSAJGWPKMELE-ZIDKZPBNSA-N 494.632 3.605 0 1 JHAF CCCCCOc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br 586937464 FAWXOOGUHSEESS-LBPRGKRZSA-N 470.393 3.667 0 1 JHAF COC(=O)c1cc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2cn1 587172245 DQQDGQGPYHIMLH-AWEZNQCLSA-N 490.539 3.518 0 1 JHAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(Br)c(O)c2[nH]1 587185185 YYCQVOJSDOEIHG-LLVKDONJSA-N 458.097 3.878 0 1 JHAF CN(C)S(=O)(=O)c1ccc2oc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)nc2c1 587661703 RYWKUXMLKAOLQR-UHFFFAOYSA-N 464.478 3.583 0 1 JHAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCCN1CCOCC1 587771846 GFUPTKKPTHDZGV-IQMFZBJNSA-N 479.390 3.931 0 1 JHAF COC(=O)C1=C2CCCCCN2C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587794928 WOWJONBZICNKAG-GTJPDFRWSA-N 451.336 3.551 0 1 JHAF Cc1sc2c(c1C)CCN[C@]21C=C(CO)O[C@@H](CN2CCC(Cc3ccccc3)CC2)C1=O 963010395 NYRMWAAUMXANOL-IGKIAQTJSA-N 466.647 3.505 0 1 JHAF COc1ccc([C@@]2(CCNc3ccc4c(c3)OCCO4)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963547220 AFMYAJORWKJAJQ-RBISFHTESA-N 490.556 3.825 0 1 JHAF Cc1ccc(S(N)(=O)=O)cc1[C@]1(C)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963918309 YHEQGSIZEHIQQY-IQGLISFBSA-N 488.606 3.851 0 1 JHAF C[C@H]1CC(Oc2n[nH]c3cc(NC(=O)N[C@@H](c4ccccc4)C(C)(C)O)ncc23)C[C@H](C)O1 1772586521 WUIMDZOJLDXHHX-GXZWQRSESA-N 453.543 3.926 0 1 JHAF CC(=O)Nc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1 1772609726 FARAYTFPQFYYFB-UHFFFAOYSA-N 474.908 3.897 0 1 JHAF CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(c2)N[C@H]2CCCN2C3=O)n(-c2ccccc2)n1 1857545847 DSHDFXMPXMXYBZ-JOCHJYFZSA-N 487.560 3.953 0 1 JHAF CC(C)(C)OC(=O)c1ccc(CSc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 1857551617 FNIFKQCTMWPPDB-LJQANCHMSA-N 466.559 3.695 0 1 JHAF CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)cnc23)cc1Cl 1857584681 ZVBJTWPSUQZRRK-UHFFFAOYSA-N 462.959 3.546 0 1 JHAF COc1ccc([C@H]2[C@H](NC(=O)C3CCCCC3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 1857764733 MTXOVNTUJMZDOP-GOTSBHOMSA-N 484.549 3.580 0 1 JHAF Cc1cc(Nc2nn(CC(F)(F)F)c3ccc(S(=O)(=O)N4CCOCC4)cc23)ccc1F 1911581939 PUPNLKVHIHQROJ-UHFFFAOYSA-N 472.464 3.811 0 1 JHAF COc1ccccc1NC(=O)NC[C@@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O 2356299464 HUSXEZIUPRHBCP-LEDOBFOHSA-N 455.486 3.762 0 1 JHAF COC(=O)C[C@@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@H](c5ccoc5)[C@]3(C)CC[C@@H]([C@]21C)[C@@]4(C)O 2356374617 AJGPLSFXCODLPT-OSMQSYBZSA-N 488.577 3.757 0 1 JHAF CCC(C)=CC(=O)O[C@H](C(=O)[C@H](O)[C@]1(C)CC[C@H](C(C)(C)C=C[C@@H](C)C(=O)O)O1)[C@@H](C)CC(=O)O 2356420103 OGFVGXHKWVSOCS-SVPNYFMLSA-N 496.597 3.536 0 1 JHAF C[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12N(C)C4=O 2356785057 REQIHHINNNXGQV-XNWOFLJLSA-N 477.605 3.886 0 1 JHAF COC(=O)[C@@H](CO)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356817831 DNRPEPTUACADRG-QSPFROKASA-N 480.686 3.536 0 1 JHAF CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C 12477499 SUYHNOHTOZLJQT-QHYAIYAISA-N 470.909 3.819 0 3 JHAF COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 36386516 FJFVMQWOVGGNRV-KTIHBUSBSA-N 473.356 3.954 0 3 JHAF CCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(C)C(=O)Cc1ccccc1 61902689 POCXAXDZWXCAET-UHFFFAOYSA-N 470.529 3.761 0 3 JHAF CC(C)[C@H](C(=O)NCCc1ccccc1F)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957357 HWNTZXMRCZIWNG-AJTFRIOCSA-N 476.552 3.726 0 1 JHAF biogenic C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCN(C)CC1 22939590 YGLXIEDANXSHCZ-UHFFFAOYSA-N 460.582 3.823 0 1 JHAF NCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)NCc1ccccc1 26183154 LJBHFCJUGLSHFE-SANMLTNESA-N 474.605 3.531 0 1 JHAF CCCCNC(=O)Nc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1 28013744 JOZUUTKHWHAECC-UHFFFAOYSA-N 484.152 3.944 0 1 JHAF Nc1cc(NC[C@H]2CCCN2Cc2c(Cl)cncc2Cl)nc2nc(-c3ccco3)nn12 28390643 OVBISXQVTDTWSX-GFCCVEGCSA-N 459.341 3.745 0 1 JHAF COc1ccc([C@@H]2CCO[P@](=O)(COCCn3cnc4c(N)ncnc43)O2)cc1Br 28974768 FGLQLUSMCPORFJ-NGFNCXNUSA-N 498.274 3.525 0 1 JHAF O=C(Nc1ccc2c(c1)OCO2)NC1CCN(c2ccnc(NCc3ccc(F)cc3)n2)CC1 45322720 OYLSXJHHNLTGAD-UHFFFAOYSA-N 464.501 3.747 0 1 JHAF O=C(NCCc1ccccc1)[C@H](CCO)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 66101116 JKBVUZUVGAQOKX-MHZLTWQESA-N 493.598 3.782 0 1 JHAF O=C(NCc1ccccc1F)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82196812 MQLBYWHOVCFPCN-JTHBVZDNSA-N 450.510 3.968 0 1 JHAF COc1cc([C@@H]2COc3cc(O)c4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OC)c1O 85567621 ZGGKRHUVAUUVSM-GKVSMKOHSA-N 466.486 3.804 0 1 JHAF biogenic,in-vitro O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO 95675723 VDBDKUPLXIXHLN-LSTHTHJFSA-N 483.462 3.695 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccnc1)[C@H](C)CO2 95680528 VSGWLTALISGDKV-DFIYOIEZSA-N 497.640 3.619 0 1 JHAF COc1ccccc1CN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C 95687330 ZUNFVDQFBBFBKV-UYXZNNOOSA-N 483.609 3.660 0 1 JHAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)CC1CCCCC1)[C@H](C)CN([C@H](C)CO)C2=O 95835274 CUELBMDSJSSGCU-YOSAUDMPSA-N 488.673 3.949 0 1 JHAF Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5cccnc5)cc4)[C@H]3C2)c1 95873767 GPZRUKFNYIBIIW-PFBJBMPXSA-N 477.630 3.670 0 1 JHAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1 116263689 DNRFXBUMZWJERG-QFIPXVFZSA-N 456.376 3.770 0 1 JHAF Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(F)c2)[C@H](N2CCC2)CC3)c1 142540692 MOVXJSMSAWCURW-KAYWLYCHSA-N 497.636 3.868 0 1 JHAF CO/C1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)O)OC1=O 169368553 IJPJCRAUPZATAY-JHAXELJNSA-N 494.625 3.647 0 1 JHAF COCOc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695772 PYCXSWQKCWSRJO-GOTSBHOMSA-N 477.517 3.916 0 1 JHAF C[C@H](NC(=O)c1cnn(C)c1)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709547 MYHAZWCMFYISBE-UUOWRZLLSA-N 461.566 3.753 0 1 JHAF O=C(c1cc(F)c(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc2c(c1)OCO2 299840785 WCYMQUYDJGSSJP-XMMPIXPASA-N 452.388 3.646 0 1 JHAF 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 504581053 MFEBZGVGGHPYMT-DVTBIXOMSA-N 460.014 3.908 0 1 JHAF biogenic CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(F)c(F)cc3[nH]2)cc1 586932639 CQWUSQPQZJNWAR-UHFFFAOYSA-N 470.457 3.585 0 1 JHAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C(F)(F)F)cc(Br)c4[nH]3)c2N)C1 586954793 GZXNRQWEEORGKL-UHFFFAOYSA-N 489.317 3.911 0 1 JHAF NS(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587178751 KHVOMXCJFNDSND-UHFFFAOYSA-N 467.210 3.501 0 1 JHAF CC(C)(C)OC(=O)N(Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C[C@@H]1CCCO1 587197014 GNEFJONSASHKAA-LBPRGKRZSA-N 463.478 3.773 0 1 JHAF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3SCC2(CO)CO)[C@@H]1c1ccc(F)cc1 587374682 PKRGEMVUYXIJIQ-RCZVLFRGSA-N 452.503 3.862 0 1 JHAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C2=O 587413924 UCGKMTAFUJPPKB-IZZNHLLZSA-N 477.469 3.726 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1c(N3CCSCC3)nc3ccccn3c1=O)CC2=O 587498090 FIZCKUBRKDDKKF-IBGZPJMESA-N 451.548 3.612 0 1 JHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@@H](c1ccc(O)cc1O)Oc1cc(O)cc(O)c12 587534497 DZJTXIBIBWZZEZ-XNMGPUDCSA-N 474.465 3.951 0 1 JHAF CCOC(=O)C1(C(=O)OCC)CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587593451 DLBLFVBYLUBESY-IBGZPJMESA-N 454.475 3.779 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2)N1 587769877 OYPSJRPNSGTIDU-QUGJLEDBSA-N 457.340 3.802 0 1 JHAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587774455 NUZQWLBJGBUORN-SWCXRDRSSA-N 483.378 3.889 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(S)nc(S)nc2[nH]1 587786895 HSTDLJYBGWPLPQ-UHFFFAOYSA-N 486.531 3.904 0 1 JHAF CCOC(=O)COc1cc2c(cc1[C@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)OCO2 587832730 CGUYQPQNTRCPNK-FIKIJFGZSA-N 466.303 3.882 0 1 JHAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962657929 DOFVPQYFZBNGJE-RRPNLBNLSA-N 460.530 3.673 0 1 JHAF COc1cccc(NC(=O)COc2ccc([C@H]3NC[C@@H]4CC(=O)N(C)c5cccc3c54)cc2OC)c1 963015399 AZBGQZZGYPGZTG-XDBZFTIUSA-N 487.556 3.864 0 1 JHAF COc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)N[C@H]2CC[C@H](N)CC2)cc1Cl 1772580149 HFRJKYSYQXQKQU-IYARVYRRSA-N 485.032 3.741 0 1 JHAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNc1ccncn1)c1ccc(F)c(Cl)c1)CC2 1772606643 WTTZDWNQGOOPCY-LJQANCHMSA-N 484.967 3.801 0 1 JHAF CCCN1CCC(NC(=O)Cc2ccc(OC/C=C/S(=O)(=O)c3ccccc3)cc2)CC1 1857756106 NOVKRMWHOMOQDU-KPSZGOFPSA-N 456.608 3.586 0 1 JHAF C[C@H]1CNC[C@@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(C)(=O)=O)cc4)cnn3c2)cc1 1857774717 QCVUERUQSYCOTH-HDICACEKSA-N 461.591 3.653 0 1 JHAF CC[C@H](C[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(OCCO)cc1 2356861998 UVWDNQLLKUOCQE-NLSFWIRASA-N 450.553 3.583 0 1 JHAF Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@@H](C(=O)NCCCN2CCCC2=O)C1 6577734 XXSVGJLZKRTMFB-LJQANCHMSA-N 458.990 3.644 0 3 JHAF COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 95569258 YGWHZKWKKSSXRX-DEOSSOPVSA-N 473.581 3.866 0 3 JHAF COC(=O)[C@]12C[C@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 201485484 BVXSTASJCDQDNY-VHTOEVDBSA-N 498.620 3.907 0 3 JHAF COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC 763041 BCWRPILTHJCOME-QHCPKHFHSA-N 496.604 3.870 0 1 JHAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccoc2)cc1OC 4079662 GNEREWOBMFIBEN-NOZRDPDXSA-N 463.534 3.814 0 1 JHAF Cc1c(-c2ccc3c(c2)OCO3)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 13609620 FFDBDHNMNCPWCW-QFIPXVFZSA-N 491.494 3.741 0 1 JHAF CC(C)(O)[C@H]1SCN(CCCCN2CCN(c3csc4cc(F)ccc34)CC2)C1=O 13759437 QYJJLSBKUVWTLC-FQEVSTJZSA-N 451.633 3.615 0 1 JHAF O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2)ccc2c1CCCC2 14964487 LRZQLQBTNUIRPV-UHFFFAOYSA-N 457.596 3.962 0 1 JHAF O[C@@H](CSc1ncnc2nc[nH]c12)CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 22935759 OXJDZJMHDWKDKV-GGAORHGYSA-N 495.052 3.867 0 1 JHAF CCOC(=O)/C=C1\[C@@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@H]1C=C[C@H]2C1 27204036 MUUOZDFLPXAXOT-KJTLDCNLSA-N 467.529 3.761 0 1 JHAF Nc1nc(-c2cccc(CN3CCN(c4ccccc4)CC3)c2)cc2nc(-c3ccco3)nn12 28112251 FGGNAZTZLVVXBO-UHFFFAOYSA-N 451.534 3.956 0 1 JHAF COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC12CC3CC(CC(C3)C1)C2 40410571 SZCTXKIVJORGPF-MKXZKPADSA-N 496.648 3.593 0 1 JHAF O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(C(=O)N2CCCc3ccccc32)CC1 40504397 OUWBKJMQBNVIRI-UHFFFAOYSA-N 469.994 3.934 0 1 JHAF CCC(=O)OCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)ccc1S(N)(=O)=O 40764208 NNUQWIPXDOONIV-UHFFFAOYSA-N 495.479 3.594 0 1 JHAF COc1cc2nc(NCCCn3ccnc3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82125112 FQSIYVOYJURWRT-UHFFFAOYSA-N 462.510 3.687 0 1 JHAF C[C@@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196944 OVJAKHVQJNUVPQ-RIACCQAKSA-N 486.616 3.847 0 1 JHAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@@H](c2ccccc2)CN3)c1 82208513 XJGROFFCNXXZKN-HSZRJFAPSA-N 454.530 3.694 0 1 JHAF COc1ccc2cc3[n+](cc2c1OCC(=O)NCCc1ccccc1)CCc1cc2c(cc1-3)OCO2 84614644 RSEMMAOWXDZTII-UHFFFAOYSA-O 483.544 3.825 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C 95687243 LLAXLEBVNQPREO-BFIDETRKSA-N 489.563 3.929 0 1 JHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1ccccn1 95699713 QSEJYNGOCYTBNI-YPCDYVTLSA-N 499.677 3.940 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCCCC1)CC31CCN(C(=O)CN(C)C)CC1 95864573 BLEKWQZVARCACR-VWLOTQADSA-N 496.696 3.538 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1 95901201 QIOMYHALEWQKEN-GUAAGHCTSA-N 497.567 3.591 0 1 JHAF Cc1ccc(NS(=O)(=O)[C@@H](Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1 96258539 WTGXYJCJZLRDEQ-NRFANRHFSA-N 479.514 3.885 0 1 JHAF CCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291587 POWFXANMMZEXFC-LUQKVYGDSA-N 452.356 3.887 0 1 JHAF CCCS(=O)(=O)NCC(=O)Nc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 169710788 OWNMJHYXCOQOGF-QHCPKHFHSA-N 476.042 3.917 0 1 JHAF COC[C@H]1Cn2c(-c3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3c2[C@@H](c2ccc(Cl)o2)O1 217414990 LRRLJNXFJDBUES-SPLOXXLWSA-N 490.343 3.740 0 1 JHAF CCCc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 299832496 HILLLSXYGPWJHL-GFCCVEGCSA-N 461.481 3.983 0 1 JHAF O=C(OC[C@@H]1CCCO1)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OC[C@H]2CCCO2)[C@H]1c1ccc(O)cc1 299845251 HWHVDBBSSBHSOU-YKBCMNBWSA-N 496.556 3.656 0 1 JHAF CNS(=O)(=O)c1ccc(CCc2nc3cc(Br)c(Br)cc3[nH]2)cc1 586946562 MCJIIPCCUNQUBZ-UHFFFAOYSA-N 473.190 3.781 0 1 JHAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586963280 ZGJBFOBEFMUKKF-JTQLQIEISA-N 476.971 3.948 0 1 JHAF COC(=O)c1cc2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc2cc1OC 586978064 KUGSKYGHFBNISA-LBPRGKRZSA-N 499.159 3.831 0 1 JHAF CCn1cc(Br)c(Cc2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)n1 587000031 KBLFCFNFRGBVLA-UHFFFAOYSA-N 490.383 3.942 0 1 JHAF COc1ccc([C@@]2(CNC(=O)CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587337661 OIGQYPRAAWLAJC-AHKZPQOWSA-N 493.487 3.775 0 1 JHAF COC(=O)C[C@]1(CCNC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572845 RISOGUHGXWCMTH-CYFREDJKSA-N 457.479 3.571 0 1 JHAF NNc1nc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(Cl)c(N)c1Cl 587654598 VOFFSEXCLNMKBO-UHFFFAOYSA-N 477.258 3.600 0 1 JHAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587760555 LHPZLECXSXCPBT-ODLKPZKQSA-N 471.367 3.890 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)C(F)(F)F)[C@]2(C1)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962729247 HIRJXMCMXRZQIZ-QEEYODRMSA-N 494.432 3.916 0 1 JHAF Cc1ccc(Cn2cc([C@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)nn2)cc1 963190833 YBUASRHTKSEMRQ-HKUYNNGSSA-N 450.848 3.995 0 1 JHAF CN[C@@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cc3c(cn2)COC3)n1 1772571323 BCJTWVDDSDMSCM-INIZCTEOSA-N 482.544 3.829 0 1 JHAF CN1C[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O 1772582975 ULFXLAIDIKUMBB-VGOFRKELSA-N 482.943 3.532 0 1 JHAF CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCCOC2)c(=O)n4C)c(F)n1 1772622698 SBWOIJRPFUUCGS-GOSISDBHSA-N 479.556 3.771 0 1 JHAF Nc1ncc(-c2cccc3[nH]c(C(F)(F)F)cc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1 1772645257 KQKVTOFNZCMSEP-UHFFFAOYSA-N 496.497 3.801 0 1 JHAF Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1 1857545761 PGXQTHKWXQSATJ-GOEBONIOSA-N 463.376 3.926 0 1 JHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)O)c4)[C@@H](Cc4ccccc4)C3)cc2c1 1857560646 DKUJQGXTABGOJS-QHCPKHFHSA-N 497.551 3.971 0 1 JHAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCc1ccccc1 1857562138 AQZNJQUJGGDAAI-ZEQRLZLVSA-N 495.620 3.744 0 1 JHAF COCCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)c(F)c2)c2c(N)ncnc21 1857587679 RZEQJWHRIXFRTP-UHFFFAOYSA-N 467.505 3.817 0 1 JHAF O=S(=O)(NC1CCN(CCOc2cccc(Br)c2)CC1)c1ccc(Cl)cc1 1857762093 ZXKDLAOAADJQMT-UHFFFAOYSA-N 473.820 3.924 0 1 JHAF COC[C@H](C)C1=N[C@H](c2nc(C=C[C@@H](OC)[C@H](C)C(=CC(=O)OC)OC)cs2)CS1 2356466211 WYVRIBVBTSLHBZ-NXNVCVFFSA-N 454.614 3.980 0 1 JHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1CC[C@@H](O)[C@H]2CC(=O)NCC(c1ccccc1)c1ccccc1 2356705535 SDBYWYVMCCUTEA-ZGXQNWHZSA-N 465.634 3.872 0 1 JHAF COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cccc(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 36386528 JXTJDRNMKCWBDP-HULNYRCFSA-N 452.938 3.690 0 3 JHAF COc1ccc(-n2nnnc2[C@@H](c2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 72104812 PUKMXKCRIWGTQZ-RUZDIDTESA-N 481.560 3.740 0 3 JHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4153410 UMZJZMFHTFYWAV-RLOMUNTMSA-N 452.551 3.996 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1 4310286 XBWNXHFKTDPRAC-XZYOPWHXSA-N 458.942 3.869 0 1 JHAF N#Cc1ccc(C(=O)N2CC[C@@H]3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C(=O)[C@@H]32)cc1 25425621 OYICSKDLXLIQFI-XZOQPEGZSA-N 452.470 3.690 0 1 JHAF biogenic CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27093216 VLHHFIURJMMQSU-BJKOFHAPSA-N 495.620 3.540 0 1 JHAF C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC2(C3)OCCO2)n1)c1ccccc1 28369256 PDNUXAQAIPUOME-KRWDZBQOSA-N 473.508 3.843 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccc(F)cc1)OCO3 28389258 LNPZAJRJULPRLH-MHZLTWQESA-N 486.455 3.614 0 1 JHAF Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 36221609 DUMZLVMMOPXENF-JSZJOHKHSA-N 484.596 3.671 0 1 JHAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cn(CC)c2ccccc12)C(C)C 64453849 QLOUXMPMBXOQRJ-YGDRIEADSA-N 472.674 3.684 0 1 JHAF OCc1cccc(OC[C@@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 64539807 DTOCXHSGGVEJTC-QFIPXVFZSA-N 490.629 3.849 0 1 JHAF OCc1ccc(OC[C@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 64540092 WBXXCRJNZCCGHK-JOCHJYFZSA-N 490.629 3.849 0 1 JHAF CNC(=O)c1cnc(N2CCN([C@H]3CCN(Cc4ccc(Cl)cc4)[C@H](C)C3)CC2)c(Cl)c1 66076260 JFLKYMMSUKNRQT-UTKZUKDTSA-N 476.452 3.923 0 1 JHAF COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1 71316312 KMKFPXBYIRFWKQ-UHFFFAOYSA-N 476.581 3.670 0 1 JHAF COc1c(N2CC[C@@H]([C@H](C)NCCF)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71319400 HGRMJFQMMABBOE-NWDGAFQWSA-N 464.538 3.573 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 72105531 VGHQTQLIHNUBKO-WOJBJXKFSA-N 479.364 3.841 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473.440 3.760 0 1 JHAF c1cc(N2CCNCC2)ccc1-c1ccc2ccc(-c3ccc(N4CCNCC4)cc3)nc2n1 103281838 FIYKKABRFJXCDM-UHFFFAOYSA-N 450.590 3.783 0 1 JHAF C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC2)cc2c(=O)cc(N3CCOCC3)oc12 116735342 NEJMTWJKPMUVTN-HNNXBMFYSA-N 469.488 3.927 0 1 JHAF CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OCCCCC(=O)NO)cc1 143093251 MEUNNBOAGQNWFT-UHFFFAOYSA-N 489.912 3.877 0 1 JHAF COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@@H]1CO 205012241 NQQGGUTYDIQJAU-WOJBJXKFSA-N 489.551 3.528 0 1 JHAF C[C@]1(C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)CCN1C(=O)Cc1coc2ccccc12 205067238 BUBMLRIXTMMXJI-HHHXNRCGSA-N 488.544 3.736 0 1 JHAF CC(=O)[C@@H]1CC[C@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@@H](O)CC3=CC[C@@]12O 255269580 SZUXICHIYZJLOY-FPTTXZLASA-N 474.638 3.869 0 1 JHAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2C[C@H]3C[C@H]2CN3)nc1 261148443 OKMZHYKFXWRCDQ-IRLDBZIGSA-N 485.975 3.520 0 1 JHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NC)CC1(CCCCC1)O2 299880658 MQKHTXOSUBBDBX-TUNNFDKTSA-N 473.614 3.534 0 1 JHAF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299885951 WIMNBQRPFKFASN-CSOSIKBCSA-N 461.515 3.757 0 1 JHAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@H](C(=O)c2ccc(O)cc2)S3)cc(OC)c1OC 473154801 LWHREPQGPJZLGD-SIKLNZKXSA-N 494.529 3.912 0 1 JHAF COc1cc(-c2nnc3n2N[C@H](c2ccco2)[C@H](C(=O)c2ccco2)S3)cc(OC)c1OC 473169159 MEQKAUZTLZVYRL-YLJYHZDGSA-N 468.491 3.799 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@H]2CCCc4ccccc42)C(=O)[C@@]31C 504423782 DTAXNVWBMGGZCU-RELWFGSHSA-N 486.572 3.794 0 1 JHAF biogenic COC(=O)c1cc(Br)c2[nH]c([C@H](CCN(C)C)NC(=O)OC(C)(C)C)nc2c1 587194423 SOJNTTGXCKYWIL-ZDUSSCGKSA-N 455.353 3.630 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347467 DPNGVADVLSOZTM-RPLLCQBOSA-N 494.471 3.935 0 1 JHAF Cc1nn(C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1I 587567263 COSQOINOWLDFRN-XLIONFOSSA-N 476.270 3.922 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592772 KHCRRSCVAAQZML-KCWPFWIISA-N 492.480 3.789 0 1 JHAF C[C@H](CCC(=O)N[C@@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 653761888 FEMHLSQBMNNFDP-OITCNISVSA-N 461.643 3.904 0 1 JHAF NC(=O)C1CCN(C(=O)[C@]2(c3c[nH]c4ccccc34)NCCc3cc(-c4ccccc4)ccc32)CC1 962665798 QFDXYLZRLZUIQK-PMERELPUSA-N 478.596 3.948 0 1 JHAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(OC3CCOCC3)nc2)N1 963168061 FFHNUAIJWJFRQF-MJGOQNOKSA-N 456.848 4.000 0 1 JHAF CN(C)CCCOc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3CCCOC3)c(=O)n2C)c(F)n1 1772603033 PMMBGQNKBPHEEE-INIZCTEOSA-N 497.546 3.910 0 1 JHAF CC(C)(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1 1857760707 QQHKFFYXYXEBIW-UHFFFAOYSA-N 457.527 3.748 0 1 JHAF CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N(C)C)ccc1O2 777655 SVKDCPMBZZQQAI-DEOSSOPVSA-N 463.578 3.642 0 1 JHAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)cc1OC 4310316 FLWDWIADMRILLP-FYYLOGMGSA-N 459.974 3.907 0 1 JHAF COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCOCCN1CCOCC1 13803327 SPRJHDMLXZXXRJ-UHFFFAOYSA-N 476.936 3.902 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2c(ccc3c(C)cc(=O)oc23)OC1(C)C 26639846 MDLHALARMNGVAE-VFOOCMBXSA-N 498.528 3.910 0 1 JHAF O=C(CNC(=O)C(F)(F)[C@@H](O)c1ccccn1)N1Cc2ccccc2Oc2ccc(Cl)cc21 27656843 CIGZDBFCDJIBGZ-NRFANRHFSA-N 473.863 3.859 0 1 JHAF O=S(=O)(NCCCCCCc1ccccc1)NS(=O)(=O)NCCCCCCc1ccccc1 28018455 PJJADWMVLZRVSZ-UHFFFAOYSA-N 495.711 3.851 0 1 JHAF Cc1nc2cc(OC[C@H](O)CN3C[C@H](C)N(CC(=O)Nc4c(C)cccc4C)C[C@H]3C)ccc2s1 28096314 HCPZICHHYWSYQC-RZUBCFFCSA-N 496.677 3.995 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2c(ccc3c(=O)cc(C)oc23)OC1(C)C 28371580 REBOPZZNQOYSBZ-VFOOCMBXSA-N 498.528 3.910 0 1 JHAF CCc1ncnc(N[C@@H](C)c2ccc(OC(=O)N(C)CCOCCN(C)C(C)=O)cc2)c1Cl 28887761 SEXSIYLEUSSVAK-INIZCTEOSA-N 477.993 3.791 0 1 JHAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(Br)cc4c2C[C@@]3(O)[C@H]1C5 28955459 XIWWCBHODSBFOV-LMDOGRNLSA-N 453.336 3.555 0 1 JHAF O=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H]1C[C@H]([C@@H](O)C2CCCCC2)C(=O)O1)c1ccccc1 31872475 ZXXSDMTTYBJLTO-QPXUXIHVSA-N 466.530 3.942 0 1 JHAF CN(C(=O)/C=C/c1ccsc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 34038354 NMVCGSYVHPSFKU-UEZBDDGYSA-N 492.641 3.558 0 1 JHAF CN[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1 36351562 XQZWPMYUOSDHHR-YADHBBJMSA-N 474.527 3.932 0 1 JHAF OCCn1cnc2c(NCc3ccccc3)nc(NCc3ccc(Br)cc3)nc21 38970685 NYYOXMWJWCGLQX-UHFFFAOYSA-N 453.344 3.805 0 1 JHAF O=S(=O)(/C=C/c1cccc(F)c1)Nc1cccc(OCc2cn(Cc3cccnc3)nn2)c1 72180434 SZPYBQSMUOZZMZ-PKNBQFBNSA-N 465.510 3.852 0 1 JHAF COc1ccc(CCN(C)c2nc(NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3n2)cc1OC 82125073 NLQAUVSJVOJVPO-SFHVURJKSA-N 482.581 3.934 0 1 JHAF CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C 82166926 HEEJEVWTDGOSTF-CZQYCGRTSA-N 498.668 3.512 0 1 JHAF O=C(NCCO)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82197300 QAVVMVZRWVGNMN-WUFINQPMSA-N 486.612 3.624 0 1 JHAF C[C@@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccsc3)c(=O)n21 82211760 XFUZJPAVDRTSAO-GFCCVEGCSA-N 452.458 3.617 0 1 JHAF CCCc1cccc(NC(=O)N[C@H]2N=C(N3CCN(C)CC3)c3ccccc3N(CCC)C2=O)c1 84610152 YXVCCRYFYIWBQK-XMMPIXPASA-N 476.625 3.538 0 1 JHAF C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2ccc(N)nc2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 85594684 LYKHZWHDCZBGBL-DUZLIIFKSA-N 492.572 3.900 0 1 JHAF biogenic,in-vitro CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cnc(/C=C/C(=O)Nc3ccccc3N)cn2)C1 95571616 GDTDFUVBXCVPTM-FWEDTRJPSA-N 476.968 3.648 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C 95661321 HUUYFVWWRMTXKP-MHPIHPPYSA-N 499.652 3.948 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 95680440 JEXRXNMZTUKAGE-RLSLOFABSA-N 482.625 3.826 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)Cc1ccncc1 95715047 LZXHUUDTJFFTFM-RLSLOFABSA-N 464.610 3.786 0 1 JHAF CC(C)(O)C(=O)N(CCCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1 117295999 ZTECIZCLAGOLDP-QEIWAGNOSA-N 463.622 3.686 0 1 JHAF CN(CCCCO)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207275091 ACAWUJAVKXBOKC-CYBMUJFWSA-N 483.619 3.674 0 1 JHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2cc(F)cc(F)c2)cn1 221910790 SHUACSXYCKAFCG-PSVSLLHZSA-N 450.396 3.936 0 1 JHAF CCCc1nn(C)c2c(=O)nc(-c3cc(Nc4ccc(C(=O)NO)cc4)ccc3OCC)[nH]c12 224520812 AOUMTIFZMSQTSM-UHFFFAOYSA-N 462.510 3.537 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCC5(CC5)C4)c3Cl)C2)cc1 261112078 IFIAAGTYECNGDI-OXJNMPFZSA-N 455.990 3.975 0 1 JHAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1/C=C\CCO 299852909 ZDJLWAGWGFCLCU-CCEODWNASA-N 458.546 3.508 0 1 JHAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c2)cc1 586931156 NAMOFPKICVYDRZ-UHFFFAOYSA-N 457.533 3.610 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3(C(=O)OC(C)C)CC(F)(F)C3)[nH]c2c1 587131467 JJDFIMFNGSZOLJ-UHFFFAOYSA-N 479.505 3.991 0 1 JHAF CC(C)(O)[C@@]1(c2ccc(OCCO)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349021 OVYRRAGZGBSUDX-OZXSUGGESA-N 452.478 3.928 0 1 JHAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587592592 IAHMXIYSNYTVCC-AXCBKVNUSA-N 481.501 3.664 0 1 JHAF O=C(c1ccn(COc2ccc(Br)cc2)n1)n1ncc2ccc(Cl)cc2c1=O 587651544 VXKDRXGHOMNBTO-UHFFFAOYSA-N 459.687 3.734 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(O)c(I)c2)N1 587740111 WLTFJZLXSQRYEU-JKYUHCHBSA-N 463.088 3.917 0 1 JHAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587771745 XKOQTGGVTVXIDK-CNBXIYLPSA-N 471.367 3.890 0 1 JHAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587771746 XKOQTGGVTVXIDK-LGZJRCCHSA-N 471.367 3.890 0 1 JHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cncc(OC)c2[nH]1 587788321 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DMHNKTRPGDRWRB-BGWNEDDSSA-N 476.529 3.654 0 1 JHAF Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)[C@@H]4C[C@@H](C)NC(=S)N4)c(C)o3)c2)s1 12029589 IDXUBMVVUNLCAY-PXAZEXFGSA-N 483.619 3.513 0 1 JHAF CNCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 13588664 ABSGECIJVBAYGR-SANMLTNESA-N 484.600 3.823 0 1 JHAF COc1ccc2cc([C@H]3[C@@H](OC(C)=O)C(=O)N3c3cc(OC)c(OC)c(OC)c3)ccc2c1 26169647 VQOFHADONFVRNZ-LADGPHEKSA-N 451.475 3.894 0 1 JHAF COc1ccc2cc([C@H]3[C@H](OC(C)=O)C(=O)N3c3cc(OC)c(OC)c(OC)c3)ccc2c1 26169655 VQOFHADONFVRNZ-UPVQGACJSA-N 451.475 3.894 0 1 JHAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N23)cc1OC 26771836 MHLCIBFFQKLXFU-RLWLMLJZSA-N 459.546 3.813 0 1 JHAF biogenic C[C@H](F)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1 40874089 APNRKEHPFWVCRH-HNNXBMFYSA-N 488.412 3.840 0 1 JHAF O=C(Cn1ccc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F 43013948 POYDZZCFUWXUIM-UHFFFAOYSA-N 471.901 3.779 0 1 JHAF CC(C)(C)c1ccc(Cn2nc(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)c3ccccc32)cc1 45322309 OWSMIDPWYIODHC-XMMPIXPASA-N 474.605 3.846 0 1 JHAF Cc1cccc([C@@H](O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1 72112238 NGNHLPGFQPZXSD-HSZRJFAPSA-N 474.966 3.703 0 1 JHAF CN1CCN(c2ccc3nc(-c4n[nH]c5ncc(-c6cncc(CN7CCCC7)c6)cc45)[nH]c3c2)CC1 72177336 ZWWIKQPGGNSGJY-UHFFFAOYSA-N 493.619 3.911 0 1 JHAF COc1cc2nc(NCC(C)(C)CNC(=O)c3cc(F)ccc3C)nc(NC[C@H](C)O)c2cc1OC 82119462 YYJVVGJKHWPSGS-INIZCTEOSA-N 499.587 3.755 0 1 JHAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc([C@@H]4CCOC4)n3)cc12)C(=O)O 82158493 XIOASTZOHFEMRW-VLIAUNLRSA-N 485.518 3.527 0 1 JHAF COc1cccc(C(=O)Nc2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)c1 84671002 GVXLYANMNMFHLJ-UHFFFAOYSA-N 483.572 3.707 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1 95899467 JETZGDKYBDLJGY-JZEPBHRJSA-N 493.604 3.842 0 1 JHAF C[C@@H]1C[C@@H](N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN1C(=O)c1cccc(F)c1 118800601 UGNHTUCXHZUOAH-GCJKJVERSA-N 498.566 3.578 0 1 JHAF 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 195502699 NGGMYCMLYOUNGM-DVFIQWHASA-N 458.551 3.915 0 1 JHAF COc1cc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)c(CO)c2)ccc1S(N)(=O)=O 200078133 ZFDJVKAOWABPLR-UHFFFAOYSA-N 496.463 3.653 0 1 JHAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc(N)c(N)cc3[nH]2)CC1 586926599 RMRBTBWDGSOXFK-UHFFFAOYSA-N 471.583 3.568 0 1 JHAF O=S(=O)(O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586955350 WESDLXDMPMIUGE-UHFFFAOYSA-N 471.560 3.531 0 1 JHAF Cc1ccc(NC(=O)CSCCc2nc3cc(I)cnc3[nH]2)cc1 586970182 HSOLGIUMVJLFRB-UHFFFAOYSA-N 452.321 3.785 0 1 JHAF CC(=O)c1ccc(-c2cc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)ccc2F)cc1 587139361 HICCKPUDROURNX-UHFFFAOYSA-N 486.547 3.989 0 1 JHAF C[C@@]1(c2ccc(Br)c(S(N)(=O)=O)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587531709 LFWAOPOZRUELCO-FQEVSTJZSA-N 450.354 3.856 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Br)c(S(N)(=O)=O)c2)N1 587838330 BQCGARSDWOPMHV-XYZCENFISA-N 492.208 3.796 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)nc1 587863363 HQRVYYRSZGPOQQ-UHFFFAOYSA-N 454.474 3.992 0 1 JHAF COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4ccc(C(C)(C)C)cc4OCC(N)=O)[C@H]23)cc1 618017030 USDSBOHWLOKOKN-INNMJMHTSA-N 493.648 3.836 0 1 JHAF CCOC(=O)C(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12NCCc1c(Cl)cc(Cl)cc12 963111250 NRLZFSGZDWLVJK-GBXCKJPGSA-N 461.389 3.989 0 1 JHAF CS(=O)(=O)c1ccc([C@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963228274 REUMDFVLGCQZEK-AHWVRZQESA-N 476.529 3.668 0 1 JHAF COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1I 963238810 WKMGIJHXMJQZCA-MJGOQNOKSA-N 460.271 3.536 0 1 JHAF C[C@@H](C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772574125 HJFXUSVGYPCBDR-PLMTUMEDSA-N 463.500 3.963 0 1 JHAF O=c1nc(O)n(-c2ccccc2)c(=O)n1-c1ccc(Oc2ccccc2)c(Br)c1 1857591009 VAWZYXJJPUWDCH-UHFFFAOYSA-N 452.264 3.644 0 1 JHAF CCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(Cl)cccc3Cl)CCC(F)(F)CC2)CC1 1857602594 PHGLRFFZBASHPM-UHFFFAOYSA-N 498.423 3.639 0 1 JHAF CCCCNC(=O)c1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 1857641490 IAKNENXDRQTRBT-UHFFFAOYSA-N 466.534 3.789 0 1 JHAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1O[C@H]1CCNC1)n([C@@H](C)c1ccccn1)c(=O)n3C 1911579771 NQSDHKFYTJFWTL-WMZOPIPTSA-N 484.560 3.905 0 1 JHAF CCOC(=O)C1=C2CC[C@H]3CC(=O)CCC3=C2c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1 2356368054 LHGYBEFEOMTBRV-RNODOKPDSA-N 454.519 3.896 0 1 JHAF CC=C(CCO)C(=O)O[C@]1(C)CCC[C@H](c2cc[nH]c(=N)c2)[C@@]12Cc1cc3ccc(=O)oc3cc1O2 2356443514 OCTILYPJAXQGIL-FQNJNTOFSA-N 490.556 3.873 0 1 JHAF COc1c(OCCCO)c(Cc2cc[nH]c2)c2c(c1OCCCO)C(=O)C[C@@H](c1ccc(O)cc1)O2 2356840100 DCXRDTBXVKROOK-QFIPXVFZSA-N 497.544 3.549 0 1 JHAF COCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(C(C)(C)C)cc4)ccc3NC(=O)[C@H]2C1 2356846168 OKTMVJOHQQZVIC-ZJSXRUAMSA-N 475.589 3.842 0 1 JHAF O=C(N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]2C1)c1cccnc1 2356846985 OSLBXKDJQRYCFR-XUZZJYLKSA-N 452.514 3.607 0 1 JHAF Cc1ccccc1Cn1nc(C)c(NC(=O)C2=CC3=N[C@@H](C(F)F)C[C@@H](C(F)F)N3N2)c1C 104012758 DRRAURPZKYIQIE-WBVHZDCISA-N 464.467 3.569 0 3 JHAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4081110 SNXOUEPQKUSRSF-LADGPHEKSA-N 486.975 3.766 0 1 JHAF CCCCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833768 VLHHFIURJMMQSU-RPWUZVMVSA-N 495.620 3.540 0 1 JHAF C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)c1ccccc1C)C(C)(C)C)C(=O)O 28388935 WABDMPFDIFLBNY-QSTMGXEESA-N 473.658 3.645 0 1 JHAF Oc1ccc(/C=C/c2cnc(OCCOCCOCCF)c(I)c2)cc1 28644534 LZDGOLGBOOPIBJ-OWOJBTEDSA-N 473.282 3.944 0 1 JHAF CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CCCC(=O)NO)CC3)s2)o1 59149739 FNROGNMHIZWTAG-UHFFFAOYSA-N 481.644 3.657 0 1 JHAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CNC(N)=O)cc1 72171987 BNTHWKPSWWCAAG-UHFFFAOYSA-N 478.293 3.934 0 1 JHAF O=C(Nc1ccccc1OC(=O)c1cccc(CO[N+](=O)[O-])c1)c1cccc(CO[N+](=O)[O-])c1 72175408 VYYOSKUNNHBQSN-UHFFFAOYSA-N 467.390 3.575 0 1 JHAF C[C@@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1)[C@@H](O)c1ccccc1 82196795 NSGOGODCCGCHFL-IQMDFIRISA-N 476.573 3.750 0 1 JHAF CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC([C@@](O)(c3ccccc3)c3ccoc3)CC2)cc1 84669496 STWRJEPKQXKUBE-VWLOTQADSA-N 499.658 3.875 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]1CO2 95889342 RVBUFKBZPAYNJR-NGYIFUPDSA-N 497.567 3.651 0 1 JHAF CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCN2CCCCC2)cc2ccccc21 101633527 BJSRZLQQZKFWNU-DHIUTWEWSA-N 450.627 3.794 0 1 JHAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(NC(=O)[C@H]3CCOC3)cc2F)CC1 103227816 MSJRDCWZJJRJIG-SQJMNOBHSA-N 482.600 3.532 0 1 JHAF COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)N1CCC1)CC2 103300643 YANPHYYBFWUWQT-INIZCTEOSA-N 491.009 3.969 0 1 JHAF C[C@@H](Nc1ccc(F)cc1)c1cc(C(=O)N(C)CCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116735346 TZFZTVABVYTPBU-GOSISDBHSA-N 496.583 3.575 0 1 JHAF C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1 136487701 BHSWIEMRHAMRPG-OGGRRVRZSA-N 477.623 3.665 0 1 JHAF COC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)c(Cl)c4)c(C)c3C)C[C@H]2C)cn1 201147406 QHYINPMHPSJHOL-CYBMUJFWSA-N 470.936 3.845 0 1 JHAF C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1 217097767 GAKSHNAOHQIPHD-GOSISDBHSA-N 476.625 3.763 0 1 JHAF Cc1cnc(-c2cc(C(N)=O)nc3cc(CN4C[C@@H](C)O[C@@H](C(F)(F)F)C4)ccc23)s1 221600668 PJBDCLQZXGTMEK-ADLMAVQZSA-N 450.486 3.917 0 1 JHAF CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C=C[C@@]2(CO)[C@@H](O)[C@H]1O 255266942 SQMNNXMLQGQSJE-RXOOEZIJSA-N 488.709 3.831 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299879533 KVKHSCMVZCICSY-KDCMLBLFSA-N 477.646 3.645 0 1 JHAF O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(F)cc2c1 473247739 GSIBLYYMECNRRS-IBGZPJMESA-N 491.394 3.984 0 1 JHAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)c(C)nc2[nH]1 586939187 YRGHUANMUCMONQ-CQSZACIVSA-N 455.403 3.802 0 1 JHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Br)cc(F)cc3[nH]2)cc1 586946621 NBWRYQACOFHUOU-ZDUSSCGKSA-N 454.321 3.589 0 1 JHAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cccc(S(=O)(=O)N(C)C)c3[nH]1)N2 587031275 MRENJXOBMOIWQF-DGGAMASNSA-N 477.637 3.940 0 1 JHAF O=C(O)CCC(=O)NC[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332729 MFNXCRCBUDZWMS-AOYPEHQESA-N 481.451 3.906 0 1 JHAF CS(=O)(=O)c1cc2c(nc1O)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360871 QNTJYWMESBBXCZ-QPPBQGQZSA-N 469.490 3.626 0 1 JHAF COc1ccc([C@H]2Oc3cc(OC)cc(O)c3[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587456340 UGYHKLKHKHRRHN-ADCSMLMYSA-N 474.465 3.764 0 1 JHAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)Nc2ccccn2)cn1 587657682 DMUJJOGDAKTEOA-UHFFFAOYSA-N 491.479 3.922 0 1 JHAF COc1cccc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1O 587785692 FTEDRZPFDUBAKA-UHFFFAOYSA-N 471.561 3.944 0 1 JHAF CCOc1cc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)ccc1OCCO 963135972 GNGFZCXGSHRAFP-HHHXNRCGSA-N 492.572 3.844 0 1 JHAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@@H]2[C@H]3O[C@H]4OC(=O)C[C@]4(O3)[C@@H](O)C[C@H]21 2356784572 PEAYFPDEBGBHOZ-JFIIYZOSSA-N 476.610 3.954 0 1 JHAF COc1cc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)N(C)C)c4)n3c2)cc(OC)c1OC 61897518 GNDAUMWPWAVTHX-UHFFFAOYSA-N 474.517 3.964 0 3 JHAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)c1ccccc1CCc1ccccc1 61907718 WDNOZSQMIXSLAE-AREMUKBSSA-N 480.561 3.721 0 3 JHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(=S)NC)CC(C)(C)O2 770641 IHSWJVIOJUWCND-KNQAVFIVSA-N 487.641 3.978 0 1 JHAF CN1CC[C@@H](c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)C1 3976216 DAUBLWHUGYHXTF-CQSZACIVSA-N 466.344 3.902 0 1 JHAF CCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4041477 SJQYDNHYSAMMPU-UNMCSNQZSA-N 455.555 3.787 0 1 JHAF Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CN)cc2-c2ccc(CC(C)C)cc2)c1C 13782459 PXNZUHVECWMTOA-UHFFFAOYSA-N 456.568 3.855 0 1 JHAF Cc1cc(COc2ccc(S(=O)(=O)C[C@H](C=C3CCOCC3)N(O)C=O)cc2)c2ccccc2n1 13974363 QSRYPQMSBYPAQC-QFIPXVFZSA-N 496.585 3.849 0 1 JHAF O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2 13975802 OUOJYIATFPJDBV-OAQYLSRUSA-N 479.577 3.988 0 1 JHAF CC(C)c1nc(N(C)c2ccon2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 14978011 LFEYVBFPQIDHLO-RKQNLGICSA-N 470.501 3.762 0 1 JHAF CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3F)C2)cc(-c2nnnn2C)c1 28131688 VHWZOYLPVHCRJU-SFHVURJKSA-N 483.567 3.794 0 1 JHAF O=C(O)C[C@H]1OC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21 29128531 PUNZTUWXCLUSNO-CNXQINBVSA-N 491.548 3.822 0 1 JHAF Cc1c(O)cccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc3c(c1)OCO3)CO2 34248849 VZYLEUZZPZAQEF-UHFFFAOYSA-N 484.468 3.526 0 1 JHAF O=C1CC[C@@](c2ccc(C(=O)O)cc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 40972732 UPVYFHOSLXYKOX-XMMPIXPASA-N 485.378 3.734 0 1 JHAF CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 43016521 GEXFOCBLMNLCEZ-FTJBHMTQSA-N 474.557 3.815 0 1 JHAF NC(=O)COc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2 45335528 RZGXHDKUVXDZIY-UHFFFAOYSA-N 469.501 3.605 0 1 JHAF CN1CCN(c2ccc(-c3ccc(Cn4cc(C(=O)O)c(=O)c5cccc(F)c54)cc3)cn2)CC1 45352908 FACALLKSBYJZBY-UHFFFAOYSA-N 472.520 3.701 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4ccc(C(=O)OC)cc4)ccc3nc2-1 71318964 DUTMOSPHYBGLAK-NDEPHWFRSA-N 482.492 3.533 0 1 JHAF CC(=O)NCCN(C)c1cccc(OCCCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1 72112660 DFPDWFNHZZYSAR-UHFFFAOYSA-N 498.668 3.849 0 1 JHAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H]2CCCCNC2=O)cs1 82074770 VZIMZPMBRUBVNJ-GOSISDBHSA-N 493.589 3.598 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)NC[C@@H]1C 95687824 YVMZISKIILHRSJ-WJONJSRFSA-N 458.534 3.563 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F 95730939 LKWROLXNVKNHNW-MPCDZSKCSA-N 491.563 3.880 0 1 JHAF CN(C)C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(Cl)c2)c1 114343948 NERGHRXOVVUXNP-HXUWFJFHSA-N 489.967 3.744 0 1 JHAF COc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3nc(Nc4ncccn4)[nH]c3c2)c1 116255758 BTKNFTNXURXXGI-SANMLTNESA-N 464.485 3.959 0 1 JHAF C#Cc1cc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)ccc1F 136742848 UXTYCBJSOZGZOF-RUZDIDTESA-N 456.433 3.715 0 1 JHAF CCOC(=O)c1sc(NC(=O)CNC(=O)CC(c2ccccc2)c2ccccc2)nc1C 169306775 GQERFPVUCBAZTD-UHFFFAOYSA-N 451.548 3.905 0 1 JHAF COC(=O)/C(=C/C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4)CCC(C)C 169319051 RUUOVYUJQDWPBF-IONLMLCRSA-N 497.588 3.881 0 1 JHAF COc1cccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)c1 169361400 OVDBMYJIRRBBKC-OASJLCFRSA-N 452.570 3.960 0 1 JHAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1cccnc1OCCO 169695261 PTIQLLBJGHECCZ-SFTDATJTSA-N 462.502 3.601 0 1 JHAF COc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCSC(N)=N2)c2cc(Cl)nc(F)c2O3)cn1 205182536 CQIBGGKTTCEBQS-OAQYLSRUSA-N 486.916 3.726 0 1 JHAF CCOC(=O)/C=C1\[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 253640977 MUUOZDFLPXAXOT-BTRWLGGBSA-N 467.529 3.761 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 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COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4C[C@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 4175391 CNSUXOYAIZBGRY-AYQGPQEDSA-N 472.578 3.948 0 1 JHAF in-vitro COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(N)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13473808 JQMJJOUZMYQERG-LVEBQJTPSA-N 490.512 3.808 0 1 JHAF CC(C)C[C@H](C(=O)NCCCOC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 16032841 WPTVBPVYMMXSNO-RLWLMLJZSA-N 468.598 3.549 0 1 JHAF biogenic COc1ccc2cc([C@@H]3[C@@H](OC(C)=O)C(=O)N3c3cc(OC)c(OC)c(OC)c3)ccc2c1 26169642 VQOFHADONFVRNZ-ISKFKSNPSA-N 451.475 3.894 0 1 JHAF COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C(F)(F)F)CC1 27767126 CQHFTJKNLMQKIE-UHFFFAOYSA-N 479.430 3.730 0 1 JHAF Cc1cc(C2=NCCN2C)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 28703695 DJXOQVPIGHGJIJ-HXUWFJFHSA-N 476.968 3.718 0 1 JHAF O=C(NCCCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 38336077 ZSWOIVIXCCZNJP-UHFFFAOYSA-N 475.515 3.768 0 1 JHAF CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)cc2)n2c1Cc1cc(OC)ccc1-2 43071706 MQLPOOFUYWVTRF-UHFFFAOYSA-N 465.506 3.778 0 1 JHAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2nc(OCCCN3CCCCC3)cc2c1=O 58590905 RBBMWSPNPSCSOC-UHFFFAOYSA-N 486.016 3.596 0 1 JHAF CNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(OC4CCN(C)CC4)c3)nc1-2 64746218 MTCJIHKSTBDECF-UHFFFAOYSA-N 474.609 3.892 0 1 JHAF COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OCCN3CCOCC3)cc12 71282453 GNERDIJPXDIXKM-UHFFFAOYSA-N 470.953 3.718 0 1 JHAF CCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1 72109315 HYUZZQZAVMPKLP-UHFFFAOYSA-N 485.650 3.705 0 1 JHAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCOc1ccccc1 82211292 UBBPYZHSJZERFV-UIOOFZCWSA-N 494.632 3.999 0 1 JHAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC 82214098 KNYPITYDBOZSHN-CTNGQTDRSA-N 457.596 3.528 0 1 JHAF O=C(NCc1cn(Cc2ccccc2)nn1)Nc1ccc(C(=O)NCCc2ccccc2)cc1 84669795 ZYBASHKHUPSCHR-UHFFFAOYSA-N 454.534 3.621 0 1 JHAF NCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 95572633 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O=C(/C=C/c1cc(Br)cc(Br)c1)NC(=S)NNC(=O)c1cccs1 217496659 WHYZPGNYHOESOY-ONEGZZNKSA-N 489.214 3.622 0 1 JHAF N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(Cl)c3)cn2CCN2CCC2)CC1 219091824 FECIECQDFIPTFY-UHFFFAOYSA-N 480.979 3.676 0 1 JHAF CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2ccc(Br)c3ccccc23)C1=O 220133197 IHWAGHVWGIUTKB-YWZLYKJASA-N 482.378 3.621 0 1 JHAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3cccc(C)n3)n1)C1(CC1)CN2 222351438 LZMRCDPOTCTCKF-UHFFFAOYSA-N 459.554 3.970 0 1 JHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(O)(C(F)(F)F)CC3)cc2F)cn1 224811143 LPQZYCCUNOHOSS-UHFFFAOYSA-N 496.486 3.610 0 1 JHAF CC1=C[C@@H](C)[C@H](O)CC=CCCC=CC(=O)O[C@@H]1[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 299807131 SDFJTTHOVRPJCL-RGVYVJLOSA-N 459.583 3.566 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299877878 IAEJOGZGVTUBTF-LEKGJHEFSA-N 456.627 3.856 0 1 JHAF CN1CCN(c2ccc(C(=O)Nc3sc(=Nc4ccc5ccccc5c4)[nH]c3C(N)=O)cc2)CC1 473165198 QZDJDWSFRCUHKI-UHFFFAOYSA-N 486.601 3.565 0 1 JHAF 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Cc1cccc(NC(=O)N[C@H]2N=C(c3cnccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 3810901 KOEIHWXONGXVSY-XMMPIXPASA-N 484.560 3.732 0 1 JHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4081405 MEYCRBYEBNRLRV-RZUBCFFCSA-N 455.942 3.615 0 1 JHAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4208002 HOFRSBNTGJWZCD-SCCXYENXSA-N 490.984 3.981 0 1 JHAF Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(-c5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O 13561182 UPIORTQCYDXUFS-QBVBMWDVSA-N 468.402 3.700 0 1 JHAF CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(CO)c3)c(F)c2)C(=O)O1 13648803 KFHGFLJUIFKFRC-XJBHOSEGSA-N 463.303 3.672 0 1 JHAF N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Cl)c2c1 13835122 PBYBUQXLDCNOOO-UHFFFAOYSA-N 481.965 3.601 0 1 JHAF COc1cc(C[C@H](COC(C)=O)[C@@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc(OC)c1OC 15272026 PGLVKIQODAEYPR-NHCUHLMSSA-N 488.533 3.585 0 1 JHAF biogenic CC(C)[C@H](C(=O)NCCc1ccccc1F)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957356 HWNTZXMRCZIWNG-AMGIVPHBSA-N 476.552 3.726 0 1 JHAF biogenic CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)Nc1ccc(C(=O)O)c(-c2ccc(O)cc2)c1 28013425 IEGVVPMHLUNAHS-HXUWFJFHSA-N 457.527 3.718 0 1 JHAF Nc1nc(CCCNC(=O)c2cc(Br)c(Br)n2C2CCCC2)c[nH]1 40875451 LLZBFVDOBIDQQR-UHFFFAOYSA-N 459.186 3.796 0 1 JHAF CN(C)C(=O)[C@@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O 71317659 LMJOYWXDKGLMEB-QHCPKHFHSA-N 497.595 3.640 0 1 JHAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 82213232 NACFWLSIUAGENS-IITNATTFSA-N 470.610 3.900 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 95687274 DRCQADPFMJDHSK-YTZAWJCFSA-N 499.583 3.821 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)CC1CC1 95857503 SDJYLABYIVPCPJ-KYTVRQNUSA-N 494.636 3.821 0 1 JHAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(/C=C2\CN3[C@@H]4CC[C@@H]3[C@@H](C(=O)OC)[C@@H]2C4)cc1 100912833 XZUDZXKHJXQGMF-PKFCYBKLSA-N 488.628 3.765 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3C[C@@H]4CC[C@@H]3C4)c2)CC1 101357516 HBESBLSFMMMSSP-VOESYKHASA-N 469.576 3.641 0 1 JHAF CC1(C)CCN(Cc2ccc(COc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cc2)CC1 118437595 NAGCAYVXXNJTIS-QHCPKHFHSA-N 475.589 3.649 0 1 JHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(C[C@@H]2CCOC2)C1=O 141729014 YKMVGDGYGSYQOR-RUWICZKLSA-N 451.611 3.549 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc(C3(c4nnc5n4CCS[C@](C)(CO)C5)CC3)cc2)cc1 148292581 WPOVXVHQWWEKNU-VWLOTQADSA-N 462.619 3.767 0 1 JHAF CCOC(=O)[C@H]1[C@@H](c2ccco2)N(C)[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 169304099 GHLVIULQQMFPFK-YUVXSKOASA-N 491.949 3.852 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@H](Nc3cccc(C(F)(F)F)c3)C2)c1 220678672 KPMMXLGUHRNCOE-MOPGFXCFSA-N 450.486 3.708 0 1 JHAF O=c1ccc2ncc(F)cc2n1CCN1CCC(NC(=S)Nc2ccc(Cl)cc2)CC1 299824708 IPTNPMJORGUGHG-UHFFFAOYSA-N 459.978 3.640 0 1 JHAF C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 299875361 CUXYVCSOMHFWKB-KWTBFXGESA-N 478.633 3.960 0 1 JHAF C[C@@H](N1Cc2sc(-c3cccnc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 473081438 CJDFAFPPHMGIAI-QKFKETGDSA-N 467.501 3.612 0 1 JHAF COC(=O)c1cc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2c(F)c1Nc1ccccc1 586935138 FIGYRBFZSROOFW-UHFFFAOYSA-N 471.514 3.914 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4cc(F)cc5c4OCOC5)[nH]c3c2)cc1 587170500 AOVKKPKCHMHKOH-UHFFFAOYSA-N 469.494 3.969 0 1 JHAF C[C@]1(c2ccc(S(=O)(=O)CC(=O)O)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336396 TZGXHFGYQJBTDE-ISKFKSNPSA-N 488.464 3.803 0 1 JHAF COC(=O)C(=O)C[C@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346943 CRKOIBHMXQFOHA-JYFHCDHNSA-N 464.445 3.927 0 1 JHAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584625 ZPGFLNNLZMYXBA-GIIVHJRKSA-N 469.490 3.665 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)CCC(=O)O)(c2ccc(F)cc2F)N1 587723767 CECVBDPDJABROX-WSVYEEACSA-N 485.300 3.625 0 1 JHAF C[C@H]1C[C@H](C)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 587799874 ZOBCGUPKKXKXNI-CQKYDCTOSA-N 495.433 3.804 0 1 JHAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3nc[nH]c3c2)[nH]1 653827905 GYMPSEVTELQXAJ-INIZCTEOSA-N 451.556 3.577 0 1 JHAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(I)cc2)(C(F)(F)F)N1 962901905 LTFACFFQNRBMEE-BBRMVZONSA-N 465.184 3.835 0 1 JHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](CC(=O)C(F)(F)F)(c2cccnc2)N1 962918891 AFGMCCFEYKMOSS-REWPJTCUSA-N 472.419 3.944 0 1 JHAF CCOC(=O)C[C@]1(C(OCC)OCC)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963190975 XDYFDIRDGOXGPD-KXBFYZLASA-N 467.868 3.505 0 1 JHAF CN1C(=O)CC[C@H]1c1cc2[nH]c(-c3cnccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1 1772640690 SWHHKLQQVAMTGD-FQEVSTJZSA-N 463.519 3.509 0 1 JHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@]3(C)C2)c1 1772653740 UBYPLEYZBXWWJH-FYSMJZIKSA-N 462.941 3.969 0 1 JHAF O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1coc2ccccc12 1857541315 QDQSTYHOVRSMDC-PABBMQRISA-N 486.568 3.501 0 1 JHAF CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)NC3CC3)cc2)cc1 1857568967 CHCSXRRMBWBJTC-UHFFFAOYSA-N 459.502 3.795 0 1 JHAF N=c1[nH]c2c(s1)CCN(CCCCN1CCN(c3cccc(Cl)c3Cl)CC1)CC2 1857611432 BYKIDBIDJRZMKJ-UHFFFAOYSA-N 454.471 3.865 0 1 JHAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3nn(-c4cccc(F)c4)c(=O)cc3C)cc2F)ccn1 1857762234 TWOLDBNGSALCEN-UHFFFAOYSA-N 491.454 3.618 0 1 JHAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3cnccn3)C=C2C)cc1 2356313288 YNBVHKMIFVUWGQ-QNWVGRARSA-N 450.583 3.776 0 1 JHAF CC=C(CO)C(=O)OC[C@@H](CC=Cc1ccc(OC)c(OC)c1)[C@@H](O)c1ccc(OC)cc1 2356523106 GSTBABLKDJQSQR-BWKNWUBXSA-N 456.535 3.947 0 1 JHAF COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC(C)(C)Oc3ccc(C(N)=O)cc32)c1 758513 IJPUKAKGVCEVRB-UNMCSNQZSA-N 452.551 3.647 0 1 JHAF CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1 788586 SODZFUSMKFRHMH-BJKOFHAPSA-N 462.546 3.837 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1OC 4205247 LCCBHDTUICECIX-JBYOLUDKSA-N 475.973 3.524 0 1 JHAF CCCCc1ccc(-c2ccc(OC[C@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1 29339856 BBUKTIVKWOIGTI-NRFANRHFSA-N 453.539 3.622 0 1 JHAF O[C@@H](COc1ccccc1)CN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 29568361 CGYQPWOEGMAZMS-HSZRJFAPSA-N 457.578 3.796 0 1 JHAF Cc1nc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 38211375 KAHBEUKJRZVFSH-UHFFFAOYSA-N 475.471 3.782 0 1 JHAF O=C(O)C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Oc1ccccc1Cl)C(=O)O 40892651 HRJGCMQHQMQCDZ-KRWDZBQOSA-N 456.838 3.762 0 1 JHAF CO[C@]12C=C[C@@]3(C[C@@H]1[C@@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 45291324 ALOSAFNTVICCGI-GVOMISRNSA-N 473.613 3.996 0 1 JHAF O=C(N[C@@H](COCc1ccccc1)C(=O)NCc1ccco1)c1coc(-c2cccs2)n1 82085922 FLAUCYZNCRMVTE-SFHVURJKSA-N 451.504 3.628 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(C(C)C)c2=O)C[C@H](CC2CCCCC2)N3)cc1 82204948 YPUVETBHINHTQE-NRFANRHFSA-N 453.587 3.926 0 1 JHAF CC(=O)N1CCN(c2nc(NCC(C)(C)c3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1 84605335 YGJKLZSNEFPSTD-UHFFFAOYSA-N 485.032 3.552 0 1 JHAF CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1 95593111 PVCURPXRWOOHBX-KAQSZFGASA-N 466.544 3.933 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C 95687365 NVXPNBRGNSOBAH-QZTZHPFYSA-N 499.583 3.821 0 1 JHAF CN1CCN(c2ncc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)s2)CC1 96170187 ONPMURSDGYTQIC-UHFFFAOYSA-N 494.020 3.782 0 1 JHAF Cn1cnc(S(=O)(=O)N2CC([C@@H](NC(=O)c3ccc(Cl)cc3Cl)c3cccs3)C2)c1 103262888 WCHGHPZTUAGWLL-GOSISDBHSA-N 485.418 3.580 0 1 JHAF CN(CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(-c4ccnn4C)ccn23)c1)C(C)(C)C 142445108 PDSOSXMAHFIZIR-UHFFFAOYSA-N 491.571 3.586 0 1 JHAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCC(c3nnnn3C)CC2)cc1 144183422 VTIUECBQDXKJEP-VOTSOKGWSA-N 470.625 3.916 0 1 JHAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2[Si](C)(C)C(C)(C)C 195243388 KFVGJELRLIFFTK-HHHXNRCGSA-N 492.648 3.891 0 1 JHAF COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(OC(C)C)c(Cl)c2)n(CC2CCCCC2)c1=O 200530510 DUOQNQLDXVKFNQ-INIZCTEOSA-N 493.004 3.979 0 1 JHAF Nc1ncnc(N2CCN([C@H](CN3CCCC3)c3cccc(C(F)(F)F)c3)CC2)c1Br 218682466 KXPXVCMLCFWFJW-QGZVFWFLSA-N 499.379 3.799 0 1 JHAF Cc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)n1 225972392 GFMHYSFPEQEHTI-UHFFFAOYSA-N 454.477 3.782 0 1 JHAF N[C@@](CO)(CCc1ccc(-c2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1)COP(=O)(O)O 299836954 OURWRKRFAJCZAV-HXUWFJFHSA-N 486.383 3.759 0 1 JHAF Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccc(O)cc3)N2)cc1 473099461 GNVWXSAUSYCZQJ-GSDHBNRESA-N 480.612 3.706 0 1 JHAF O=S(=O)(Nc1ccccc1-c1nc2cc(Br)cnc2[nH]1)c1ccc2c(c1)OCCO2 586949843 CNWUONOLSYOEOO-UHFFFAOYSA-N 487.335 3.959 0 1 JHAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 587038869 BTHBFOMBPMCNNQ-QFIPXVFZSA-N 451.596 3.601 0 1 JHAF COC(=O)[C@H](C[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)N=O 587338982 PIDSWIYVNSHYNN-PTLVVNQVSA-N 450.422 3.879 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348506 YAWRUBISWMVNDO-BSWQBHCVSA-N 471.481 3.971 0 1 JHAF CCOC(=O)COc1c(Br)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587376743 KAVUSJLSTPLCGT-QGZVFWFLSA-N 464.312 3.997 0 1 JHAF C[C@]1(c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610362 XMCHJODNPABXFR-XZLZDHACSA-N 495.553 3.727 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3n[nH]c4c3CCCC4)c(=O)c3ccccc23)c(O)c1 587667926 VNMRUUNIUPUKPL-UHFFFAOYSA-N 457.534 3.906 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)N(c3cccc(Cl)c3)N=C2C(=O)O)N1 587700927 NHGHSEHMYWDGGQ-WVDJIFEKSA-N 480.721 3.849 0 1 JHAF Cn1ncnc1[C@]1(C)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962476088 QKKLAKNFVQZAJQ-LXFBAYGMSA-N 495.539 3.734 0 1 JHAF C[C@H](Oc1ccccc1F)[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963683344 AMNHWIBQPUSITD-XROWRNQVSA-N 492.547 3.540 0 1 JHAF Cn1nccc1-c1n[nH]c(=N[C@@H]2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C2)c2ccccc12 1857747707 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SVAZNTPUAABKLL-VQTJNVASSA-N 471.392 3.597 0 1 JHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCCN1CCCC1=O 4214316 OBQMFJGKEUCRJF-GOTSBHOMSA-N 489.613 3.855 0 1 JHAF Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1Cl 8600232 LBOVPTSFMHXXLN-FQEVSTJZSA-N 461.971 3.715 0 1 JHAF CCOC(=O)C1=C(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)Nc2ccccc2N=C1C 9508498 MPCVCZUNSUZJKS-UHFFFAOYSA-N 474.561 3.956 0 1 JHAF Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)CC2 11966447 LAQNGSRZEQJEQJ-HSZRJFAPSA-N 458.562 3.875 0 1 JHAF Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(NCCc3c[nH]c4ccccc34)c12 13554710 AHRBTNYWNRPQMC-UHFFFAOYSA-N 466.549 3.642 0 1 JHAF C[C@@H]1CN(C)C[C@@H](C)N1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21 13796182 IMVDPXXBWDTNGY-HUUCEWRRSA-N 459.978 3.945 0 1 JHAF COc1ccc(-c2coc3c4c(ccc3c2=O)O[C@H](c2ccc(O)c(OC)c2)[C@H](CO)O4)cc1O 14884945 BICMHQBPOYXGKM-LADGPHEKSA-N 478.453 3.762 0 1 JHAF biogenic Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 16042503 IAMHDPQKMYTQOG-AOHZBQACSA-N 470.573 3.535 0 1 JHAF biogenic CC(C)CCn1c(CN2C(=O)N(C3CC3)S(=O)(=O)c3ccccc32)nc2cc(CN)ccc21 28824561 HNHATTVHBPHBOG-UHFFFAOYSA-N 467.595 3.834 0 1 JHAF CCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)cc1CO 40567023 CHYFETUZZLZWSC-UHFFFAOYSA-N 499.536 3.987 0 1 JHAF CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 40848150 SYJDPRRCGWWXSV-UHFFFAOYSA-N 460.522 3.994 0 1 JHAF Oc1ccc(CCCNc2nc(NCc3cccc4ccccc34)nc(N3CCNCC3)n2)cc1 45190007 YATULERIZWNKGN-UHFFFAOYSA-N 469.593 3.797 0 1 JHAF Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)[C@H]3CCOC3)c3ccccc3)C[C@@H]2C1 49088035 QMEBBFPAAQCYOC-SSUZURRFSA-N 475.633 3.591 0 1 JHAF O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCCCCCF)nn23)cc1F 72177731 HAADVGFSSKITLQ-SJORKVTESA-N 460.504 3.517 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1C(F)(F)F 72181507 CFECBYFAOJVDQE-UHFFFAOYSA-N 475.424 3.528 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cccnc2SC)C1 82199536 IOQDYWLLMFKBHP-FYYLOGMGSA-N 485.650 3.961 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 82214513 RTLUMFKWKHCHRE-MPCBPZNFSA-N 479.621 3.790 0 1 JHAF O=C(NCc1cn(Cc2ccccc2)nn1)Nc1cccc(C(=O)NCCc2ccccc2)c1 84669458 WFSBSXOWJYLKHR-UHFFFAOYSA-N 454.534 3.621 0 1 JHAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 84706579 KJSYLRZGUWXXAA-XMMPIXPASA-N 468.517 3.735 0 1 JHAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)c(O)c(OC)c1O 85567875 JXEFXFMYJZJUSV-CJAUYULYSA-N 466.486 3.632 0 1 JHAF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(-c3cccnc3)cc2C1=O 95734518 BUQVOPHSTBMFAQ-IMWIBFENSA-N 489.576 3.528 0 1 JHAF O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 101061391 QMMPFJGZOGDNHT-UHFFFAOYSA-N 484.387 3.814 0 1 JHAF COc1cc(O)c2c(c1C)[C@H](C)[C@@](O)(COC(=O)c1ccc(O)c(CC=C(C)C)c1)OC2=O 103281099 LHROABAUHBYOHP-ODCWNRFASA-N 456.491 3.743 0 1 JHAF C[C@@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1ccc(F)cc1 116734724 BUVOXPIAMOMOLT-INIZCTEOSA-N 453.514 3.668 0 1 JHAF Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3OC[C@H]3CC3(F)F)c12 169686609 XBGSKKBKEGXHNN-LLVKDONJSA-N 452.458 3.639 0 1 JHAF CNc1nc(Nc2cc(F)c(-c3cnn(C)c3C(=O)N(C)C)cc2OC)ncc1C(F)(F)F 169704360 BAHQXHISOYROOR-UHFFFAOYSA-N 467.427 3.531 0 1 JHAF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccc(Cl)cc2)CC1 222076533 ZQMOFYRCMYTGFY-UHFFFAOYSA-N 462.941 3.924 0 1 JHAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@@H]1C=C[C@@H]31 253896414 MJYGWZVRAODBCA-VXAMWORUSA-N 485.550 3.827 0 1 JHAF CC(=O)[C@@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(/C)C(C)C)[C@]12C 255269586 SZUXICHIYZJLOY-RWKKALOGSA-N 474.638 3.869 0 1 JHAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)c3ccco3)C2)cc1 299885509 VPCFWGNGRQHATJ-SSGKUCQKSA-N 468.594 3.797 0 1 JHAF CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586944394 PPDTXKWRXCRSLI-UHFFFAOYSA-N 475.617 3.606 0 1 JHAF Cc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1F 587139589 KRXUSMKLVHHVLB-UHFFFAOYSA-N 472.311 3.600 0 1 JHAF Cc1c(F)ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 587139916 SOLKYTUESIDCNA-UHFFFAOYSA-N 472.311 3.600 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC(=O)Nc1ccc(I)cc1)O2 587387461 RUHJXEJNMNQZGI-IBGZPJMESA-N 450.276 3.935 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](C)NC(=O)CCC(=O)O)N1 587755146 MZNSWXUPCHPCFD-XDEPDNQISA-N 463.347 3.736 0 1 JHAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587763624 KPDNLIXDJMRKFU-GTJPDFRWSA-N 482.350 3.588 0 1 JHAF CCc1nc2ccccc2n1CC(=O)N1CCOC[C@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 618017583 TWYHZOODKCHLPQ-DEOSSOPVSA-N 468.941 3.507 0 1 JHAF CCn1cc(I)c([C@@]2(C)c3cc(OC)c(OC)cc3C[C@H](C)N2C)n1 962644712 ZCKIVMXWIYDUIR-HXPMCKFVSA-N 455.340 3.665 0 1 JHAF C[C@@H]1CC(=O)c2c(ccc3c2[C@@]2(NCCc4ccc(C(=O)N(C)C)cc42)c2cccc(O)c2C3=O)C1 962925390 MFFAQLNBONVPCX-BEIWTESXSA-N 480.564 3.841 0 1 JHAF CCO[C@@H]1C[C@]2(NCCc3cnc4c(OC)cccc4c32)[C@]12CCCN(C(=O)C(F)(F)F)C2 963057793 OMPZDYYXBWHVLB-YFXJRYMSSA-N 463.500 3.564 0 1 JHAF O=C(O)[C@@H]1Cc2occc2[C@H](c2cnn[nH]2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963187091 LJKCCLDDHYDTRE-JTHBVZDNSA-N 456.458 3.748 0 1 JHAF CSc1ccccc1CC[C@]1(C2CCCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963212075 CRINCKHANBPAMY-WOVHNISZSA-N 464.635 3.908 0 1 JHAF CC(C)[C@@H]1CC[C@@H](C)C[C@@]12N(C)C(=O)[C@@H]1[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3ON12 1772611580 HIJLIWTYJGVHOK-TZMDVCKXSA-N 461.562 3.574 0 1 JHAF CN1C(=O)c2c3c(c(O)c(=O)n2C12CCCCCC2)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3 1772617590 CDRXUROOJCWWMJ-UHFFFAOYSA-N 473.932 3.638 0 1 JHAF O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(C(=O)O)cc2)c1 1857584607 TWGBYRZGXNFBTI-UHFFFAOYSA-N 458.426 3.761 0 1 JHAF O=S(=O)(Nc1ccc([C@]2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccccc1 1857748627 CJXRDDBUZFGXAM-OAQYLSRUSA-N 457.602 3.561 0 1 JHAF CCCC[C@H](O)[C@H](CC=CCCCCCCCC(=O)OC)OCCOCCOCCOCCO 2356572677 JFYCBRUPNWHIDK-DQEYMECFSA-N 490.678 3.815 0 1 JHAF CC(C)[C@H](C=C[C@@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356766458 HPXDXYOFJIABKU-XCSQYFPDSA-N 462.671 3.584 0 1 JHAF COc1ccc(C2=Nc3ccccc3N(C(=O)c3cnccn3)[C@H]2C(=O)NC2CCCC2)cc1 169340924 MCCQWNUPHHTMMI-XMMPIXPASA-N 455.518 3.694 0 3 JHAF COc1ccccc1N1CCN(C(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCNCC2)CC1 8595057 PMHZJBMTXFJSII-UHFFFAOYSA-N 481.547 3.589 0 1 JHAF O=CN1CCN(Cc2ccccc2Sc2ccc(/C=C/C(=O)N3CCOCC3)cc2Cl)CC1 13814825 JPIBRKWWCXXBBJ-SOFGYWHQSA-N 486.037 3.637 0 1 JHAF COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc(OC)c1OC 16042884 JNVFYXRBXDQZSE-HFZDXXHNSA-N 489.572 3.821 0 1 JHAF biogenic CN1CCC(OC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 28008972 YKLGCNHFUOYZQD-DEOSSOPVSA-N 455.002 3.771 0 1 JHAF CC(C)(C)c1ccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 28572374 RJZVLRJSJAUFFU-AREMUKBSSA-N 469.580 3.559 0 1 JHAF O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3cc(F)c(F)c(F)c3)CC2)CC1 29125776 GOLXJWPUEROZEO-UHFFFAOYSA-N 488.959 3.894 0 1 JHAF O=C(O)C[C@H]1CN(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)C(=O)c2ccccc21 29129110 HHTIVXXYFHLNOF-SFHVURJKSA-N 483.528 3.637 0 1 JHAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3cccc4ccccc34)c2s1 34894745 BYUSHVMTXZIAER-QHCPKHFHSA-N 482.602 3.737 0 1 JHAF CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC 48998326 GWSJPOPJXLJSLF-UHFFFAOYSA-N 495.001 3.612 0 1 JHAF in-vitro Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 49088954 OSFVPJIVNYZLSH-GDLZYMKVSA-N 494.632 3.935 0 1 JHAF COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1 66136407 QQKFKBJKMBJTBQ-UHFFFAOYSA-N 495.645 3.814 0 1 JHAF COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(-n2[nH]c(=O)c3ccccc32)c2cc[nH]c2n1 73296129 SOGQEYCMJSZFEE-UHFFFAOYSA-N 498.591 3.873 0 1 JHAF Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)NCc3ccccc3N)co2)cc1 82074189 OWFHETLTABJINO-XMMPIXPASA-N 484.556 3.864 0 1 JHAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2ccc(F)cc2)C1 82139758 RJZMKMKSMKWMJW-IEBWSBKVSA-N 453.562 3.602 0 1 JHAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCOc1ccccc1 82193724 UQBWBWLWOYQWHM-UPVQGACJSA-N 491.613 3.799 0 1 JHAF CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C(C)(C)CC3)CC1)c1ccc(Cl)cc1 95579910 HJJMYXRGMOJLSQ-HXUWFJFHSA-N 456.034 3.784 0 1 JHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccccc1F)O2 95726476 BPFQPMHSEGKASF-DLOMNJMDSA-N 470.545 3.638 0 1 JHAF CC(C)c1cc2c3cccc(C(=O)O)c3nc-2c(O)n1CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 100729507 CQHYYXUKHDTJCR-QGZVFWFLSA-N 479.455 3.941 0 1 JHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4[C@@H](C)CC[C@@H]4C)nc3n2)cc1CO 138736903 UBVXZYKFTURDOX-BZSNNMDCSA-N 463.582 3.795 0 1 JHAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CNC5)c4)ccn23)c1 139511833 SUOJOMRSEWHNNR-UHFFFAOYSA-N 455.444 3.693 0 1 JHAF Cc1ccc(-n2nc(C3CCN(Cc4cn[nH]c4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 142501737 VOEOHSCHKLQGIS-UHFFFAOYSA-N 481.564 3.578 0 1 JHAF NCc1cccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)c1 168407606 ZCRMYCHGEIMAON-CIAFKFPVSA-N 480.406 3.991 0 1 JHAF COCCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696379 OAYMYCUDILBVKA-DHIUTWEWSA-N 491.544 3.959 0 1 JHAF COCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC[C@@]23CCCC[C@@H]2C3(F)F)cc1F 216258058 KOQAMBYZANNPRS-ICSRJNTNSA-N 461.502 3.613 0 1 JHAF COc1cc(C)cc2cc(-c3c(COC(C)C)c(CN4CCNCC4)n4ncnc(N)c34)sc12 217848922 HOKFABUDYHGQKX-UHFFFAOYSA-N 480.638 3.840 0 1 JHAF N[C@@H](N=O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107943 NXPNYKGBHLYSBR-RDJZCZTQSA-N 453.446 3.831 0 1 JHAF Cc1nc2nc(O)nc(O)c2cc1[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)Oc2ccccc2C1=O 587369280 YILDKQUBQJXSJG-MOPGFXCFSA-N 461.861 3.948 0 1 JHAF COc1cc2c(c(O)c1OC)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)[C@@H](c1ccc(O)cc1)O2 587413601 SNDPHVBRHMEYKY-ATIYNZHBSA-N 477.469 3.569 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1ccc3c(c1)OCCOCCOCCOCCO3)CC2=O 587483480 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486.624 3.505 0 1 JHAF NC1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc4[nH]ccc4n3)c(F)c2)CC1 224828791 GRWAMVIESPUCLW-UHFFFAOYSA-N 451.527 3.543 0 1 JHAF CCOc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1 473133396 ZNSXAPJASIYMJW-INIZCTEOSA-N 480.594 3.970 0 1 JHAF O=S(=O)(NCCc1nc2cc(Br)cc(Cl)c2[nH]1)c1ccc(Cl)nc1 586942267 IQETWOLEDBOXAS-UHFFFAOYSA-N 450.145 3.548 0 1 JHAF CN1CCN(c2ccc3nc(CCC[S@](=O)c4ccc(Br)cc4)[nH]c3c2)CC1 586957801 BYXPBHCNTWEWQW-NDEPHWFRSA-N 461.429 3.818 0 1 JHAF COC(=O)c1cc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2cn1 586969264 UWFBGFOCDCJQPB-KBPBESRZSA-N 464.551 3.594 0 1 JHAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(S(=O)(=O)O)cc3[nH]1)N2 587031293 QJKAYZQCXATPGO-FBWGLTFQSA-N 450.567 3.937 0 1 JHAF O=S(=O)(c1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1)C(F)(F)F 587117948 HYGSFHARWHIYLB-UHFFFAOYSA-N 465.335 3.775 0 1 JHAF CCc1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 587139903 RZVNZYBJKKACBR-UHFFFAOYSA-N 468.348 3.715 0 1 JHAF 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O=C(Cc1nccn1Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1 40395692 NBVWRRREAFTNHB-SANMLTNESA-N 484.600 3.685 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1c(NCc1ccc(F)cc1)c1n(c2=O)Cc2cc3ccccc3nc2-1 40753641 ZAJBOXHDUKLONT-MHZLTWQESA-N 471.488 3.831 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@@]3(C)CCCO3)c2)CC1 62224442 MPYBDRDFSBFESO-ISJGIBHGSA-N 458.549 3.677 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ncn2)CCCCC1 64539581 VVWGMEIQTOBDML-FCHUYYIVSA-N 474.596 3.910 0 1 JHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)(F)C(F)(F)C3)ns2)n1 66103503 JUXJSIGKLXPRRY-UHFFFAOYSA-N 452.441 3.714 0 1 JHAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4cn[nH]c4)c3F)c3ccccc23)no1 71330154 TWEUJZGNUBCVFU-UHFFFAOYSA-N 493.520 3.928 0 1 JHAF CCOc1ccc(CCNc2ncc(C(=O)NCCCOC)c(-c3ccccc3)n2)cc1OC 82132735 WMPVQAWJOJOJQY-UHFFFAOYSA-N 464.566 3.972 0 1 JHAF CS(=O)(=O)c1ccc(-c2ccccc2[C@@H]2CNC[C@H]2C(=O)N2CCOC[C@@H]2c2ccccc2)cc1 82158070 BNJLRVQSIIJBQY-OYUWMTPXSA-N 490.625 3.660 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C 95687934 DTJOUIKKOASISL-MPCDZSKCSA-N 499.652 3.948 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2 95709276 JCOLJGTTWDEFNT-SWYRRKHMSA-N 474.605 3.804 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)C1CC1 95872715 GOHLAUSVLSRLLT-MHPIHPPYSA-N 450.579 3.580 0 1 JHAF CC1=NO[C@@](C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1 96271086 IRZPAURZPBUWNH-HTAPYJJXSA-N 478.332 3.913 0 1 JHAF Cc1cnc([C@@H]2C[C@@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1 102072450 LFEROJSQMPEGCL-XHBSWPGZSA-N 469.514 3.823 0 1 JHAF O=C(Cn1c(C(=O)Nc2ccc(-n3ccncc3=O)cc2)nc2ccccc21)Nc1ccc(Cl)cn1 116025348 SAJHUTBIUQGDEN-UHFFFAOYSA-N 499.918 3.522 0 1 JHAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2cnc(N3CCOCC3)nc12 148335599 AQVRZLIBNJJNPB-UHFFFAOYSA-N 487.568 3.581 0 1 JHAF Cc1c[nH]c2ncnc(N3CCC(CCN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12 149837607 TVCSBVZJGSWVFO-UHFFFAOYSA-N 493.612 3.504 0 1 JHAF Cc1nc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@]13CCN(CC1CC1)[C@@H](C4)[C@]3(O)C2 169360675 ZNRRBJWDMTUOSW-KITINDFRSA-N 467.569 3.857 0 1 JHAF Fc1cccnc1Nc1ncc(-c2cnc3ccc(N[C@H]4CC[C@H](N5CCOCC5)CC4)nn23)cn1 299849304 DUFJLIPMQNABSH-WGSAOQKQSA-N 489.559 3.519 0 1 JHAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3c(I)cnc(Cl)c3[nH]2)cc1 586941294 RXGYGPHQMDRDNH-SREVYHEPSA-N 488.738 3.615 0 1 JHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586952851 IRLXNULMKYFIGD-UHFFFAOYSA-N 460.850 3.901 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)nc2c1 587037228 GHNJUXXTPDTODD-SECBINFHSA-N 476.356 3.860 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c12 587153803 DKCGTABPZUWTFW-UHFFFAOYSA-N 468.510 3.637 0 1 JHAF CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587517688 SEMAEOWDWHCHQA-MUUNZHRXSA-N 491.540 3.535 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(I)cc12 587570655 OXIFELBUPSQWME-UTKZUKDTSA-N 485.233 3.806 0 1 JHAF CC(C)(C)OC(=O)N1CC(O[C@@H]2CC[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)C1 587582939 PQDGXNXSFYSLHH-OHUGHZGNSA-N 453.491 3.891 0 1 JHAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585085 AXXJUVUQIOODFS-WEVXLUSXSA-N 453.491 3.604 0 1 JHAF CC[C@@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607756 NUSMMNRHOVGYNE-URXFXBBRSA-N 470.547 3.517 0 1 JHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)Oc3c2c(=O)n(C)c2ccccc32)N1 587768587 KVUQBKRPDXTPKI-XFNZEKPQSA-N 457.299 3.527 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)N1 587773378 YLYQOVZISQDVHU-OEVHLYDDSA-N 477.330 3.813 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3CCCS3(=O)=O)cc2)N1 587843285 IDWFEFXZYAYIPM-RNODOKPDSA-N 453.377 3.926 0 1 JHAF COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(c1ccc3c(c1)NC(=O)CO3)N(C)[C@H](C)C2 962635868 VAAIATDGJHZXOP-JCQPUDPBSA-N 478.467 3.676 0 1 JHAF C[C@@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963228923 OYEPNOASLUZHBZ-LPHOPBHVSA-N 452.725 3.978 0 1 JHAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1CCc1ccc(F)cc1 963706674 WVQYOOVLYBRHIG-SDHOMARFSA-N 462.521 3.613 0 1 JHAF Cc1ncc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(F)c4)c(F)c3)c2)n1C 1772603986 RPFJACNPJDHLNE-JOCHJYFZSA-N 463.488 3.781 0 1 JHAF Cc1oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c(=O)c1[C@H](O)c1cccc(Cl)c1Cl 1772644242 FGGCPDZGJZNRDM-AMTBQWDPSA-N 480.344 3.681 0 1 JHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C)CC4)C3)cc2c1 1857561901 QHTQNTHBSVDULZ-QHCPKHFHSA-N 474.605 3.762 0 1 JHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](O)C(F)F)cc21 1857578109 WNOVEJMKPBZRLF-JOCHJYFZSA-N 465.500 3.696 0 1 JHAF Fc1cccc(-n2cnc3c(NCc4ncc(-c5ccccc5)[nH]4)nc(N4CCOCC4)nc32)c1 1857754165 LFWRFHRONFZMNA-UHFFFAOYSA-N 470.512 3.793 0 1 JHAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(S(=O)(=O)c2ccccc2)CC[C@]1(C)O 2356288470 DZVXMSHOFZLQQN-SJBKTWHCSA-N 450.626 3.556 0 1 JHAF CNc1ccc(C(=O)C[C@H](O)[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C=CC=CC=C[C@@H](O)CC(=O)O)cc1 2356328516 WUYVILXSKDFPJZ-GTWOLKPNSA-N 473.610 3.826 0 1 JHAF CNC[C@@H]1CC[C@@H]2C[C@]34[C@H](O)C[C@@]5(C)CCC[C@@](O)(C5)[C@@H]3C[C@@]43C[C@H](CCC[C@H](C)O)C[C@H]3[C@H]2N1 2356367667 HHIIPYLIEWHVRY-BDAZURICSA-N 488.757 3.992 0 1 JHAF CC(=O)O[C@H](C)C=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@H]2CC(C)=CC(=O)O2)O[C@@H]1C 2356483909 CDYGVGCTHMNLJY-ZQKNBFCVSA-N 459.583 3.947 0 1 JHAF CC1=C[C@H]([C@@H]2Oc3cc4c(c5c3[C@H](CC5)[C@@H]2C)CC[C@@H]2C(C)(C)O[C@H]3CC(=O)O[C@@]32C4)OC1=O 2356606449 QFKYMFWLPPOWOB-SNQRAPCHSA-N 464.558 3.953 0 1 JHAF CC=C(C)C(=O)O[C@@H]1c2ccc(OC)c(OC)c2-c2cc3c(cc2C[C@H]2C(=O)OC[C@@H]12)OCO3 2356699199 HZNOSVGJVCCWGQ-PMAPCBKXSA-N 466.486 3.995 0 1 JHAF O=C(Nc1nccs1)[C@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1 2469067 AKLPTIRFKHVFSH-CYBMUJFWSA-N 458.384 3.625 0 3 JHAF Cc1cc(NC(=O)OC(C)(C)C)c(-n2nnnc2[C@@H](C(=O)c2ccccc2)N2CCOCC2)cc1C 199242106 BCOWGDXKMLZXIG-JOCHJYFZSA-N 492.580 3.882 0 3 JHAF COCCCN1C(=O)[C@@H](CC(=O)NCc2cccs2)CC(C(=O)N(C(C)C)C(C)C)=C1C 199363509 UETWDYFBGKKYNM-LJQANCHMSA-N 463.644 3.559 0 3 JHAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)c3ccco3)C2)c1 792362 PRQDHALVSFHWOQ-IRLDBZIGSA-N 452.482 3.544 0 1 JHAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4041938 AIPLULJKKNQRDN-CTNGQTDRSA-N 478.362 3.899 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4153408 UMZJZMFHTFYWAV-BEZYRKKYSA-N 452.551 3.996 0 1 JHAF CCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@H](CCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1 5922726 CTUPPWQYDNGORK-IQPSTHDDSA-N 470.647 3.550 0 1 JHAF biogenic COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1 13441823 YPANXRAFAJNGMH-QHCPKHFHSA-N 461.580 3.564 0 1 JHAF C[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@@H](CO)c1ccc(F)c(F)c1 13520492 KPYOICRZEUJJMS-KQUPGTECSA-N 477.511 3.633 0 1 JHAF CN1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2C1 13584072 GYACOLYBSPXRNP-UHFFFAOYSA-N 490.050 3.689 0 1 JHAF CCNC(=O)c1noc(-c2cc(CC)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 14974892 RNLVKRYMKWCANV-UHFFFAOYSA-N 451.523 3.564 0 1 JHAF 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 16040999 WJZAIXAIFJQAJF-UXNRSBQYSA-N 479.664 3.511 0 1 JHAF biogenic COc1ccc2nccc(-n3cc4c(n3)C[C@@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)CC4)c2c1 28703222 WMHNRLDGSOAWIA-KRWDZBQOSA-N 485.569 3.761 0 1 JHAF Nc1nc(N2CCC(CCNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12 33972102 FLEZLRXJSNYHEE-UHFFFAOYSA-N 461.591 3.950 0 1 JHAF COc1ccc(OC)c(-c2csc(N[C@H](CCSC)C(=O)NC[C@H]3CCCO3)n2)c1 82195097 PZAJIUIZWBTVOG-NVXWUHKLSA-N 451.614 3.656 0 1 JHAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C 95687763 ISBKLIJQFOQEMX-AXHZCLLHSA-N 481.593 3.682 0 1 JHAF Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3Cl)CC2)cc2c1O[C@@H](C)C(=O)N2 96274136 CDVFVKCCOOQANC-INIZCTEOSA-N 468.985 3.582 0 1 JHAF CCO[C@@H](COC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1)c1ccccc1 96902343 HKBFVTFYAQEVRK-QHCPKHFHSA-N 452.555 3.992 0 1 JHAF Nc1nc([C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12 103145864 ZLCNPQUYKAHNGY-OWZKRDHZSA-N 491.559 3.709 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2c(F)cccc2Cl)CC1 104284825 VKBHJYPTOAZENY-FYYLOGMGSA-N 493.410 3.978 0 1 JHAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NC(=O)c1ccccc1 169321457 QWKUTOCFMRSXHC-SDOQTSEESA-N 457.611 3.915 0 1 JHAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2[Si](C)(C)C(C)(C)C 195243399 KFVGJELRLIFFTK-MHZLTWQESA-N 492.648 3.891 0 1 JHAF CCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c4c3CCCC4)CC2)nc1 201150299 WGNCREIMVSHCMO-UHFFFAOYSA-N 475.568 3.984 0 1 JHAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CCN2CC(F)C2)CC1 219775242 JSWNYZOFSLKPNK-UHFFFAOYSA-N 485.558 3.801 0 1 JHAF CN(C)[C@H]1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1 225126812 ATPYWBVXICTTQM-ZFWWWQNUSA-N 494.646 3.605 0 1 JHAF CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)c2ccccc2n1 299826995 FQJVIZLZSFQUTO-UHFFFAOYSA-N 485.636 3.907 0 1 JHAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3cc(F)ccc3F)(CC1)CO2 299852744 WYBCWMVEOVQOEU-ZKSLLMIYSA-N 497.517 3.790 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(C(C)C)cc2)C1 299877801 HXKLIASSYMKXEY-NOOIUNMQSA-N 462.594 3.705 0 1 JHAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 299887956 ZQUGPQNPZNZVLU-ODGPQVTHSA-N 478.593 3.970 0 1 JHAF Nc1c(S(=O)(=O)O)ccc2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587531958 KDFFZBMBUVBHNJ-AREMUKBSSA-N 475.522 3.848 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)CN(C(=O)OCc3ccccc3)C2)N1 587760839 MCSYJLCBCKXCSG-FPTDNZKUSA-N 461.331 3.929 0 1 JHAF O=C(COc1ccc(C(=O)c2ccccc2I)cc1)Nc1cccnc1 653808132 RWFKNMIVBWNWHM-UHFFFAOYSA-N 458.255 3.935 0 1 JHAF COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1ccc(NC(=O)c2cccnc2C(=O)O)cc1 963036873 PCHQFOYWKRDSCP-MHZLTWQESA-N 468.513 3.998 0 1 JHAF Cc1cc(=O)oc2cc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12 1857547152 XITXHEMHIRNCCQ-UHFFFAOYSA-N 459.458 3.847 0 1 JHAF CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2c(C(F)(F)F)cccc21 1857577876 QNNODZLXHVZDJK-UHFFFAOYSA-N 463.481 3.678 0 1 JHAF CN(C)CCN(C)c1ccc(Nc2cc3c(N4CCCC4)nc(=Nc4ccccc4)[nH]c3cn2)nc1 1857639279 WISCUOKKEIRWIW-UHFFFAOYSA-N 483.624 3.927 0 1 JHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@H](NCc2ccccc2C(F)(F)F)C[C@H]1O 2356288577 HOJJBFMLFGJECC-BZRIBIQUSA-N 475.486 3.992 0 1 JHAF COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1 61902348 GUNCCMXPPWIVCU-IBGZPJMESA-N 485.518 3.580 0 3 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61926337 SIOKRCZLHABWOR-NRFANRHFSA-N 481.401 3.911 0 3 JHAF O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 1542277 KBFRCNWYVQHAIH-UHFFFAOYSA-N 453.505 3.859 0 1 JHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cccc3ccccc23)C1 4045426 GKQJCEKVMFFMQD-UDZXTKBFSA-N 470.573 3.735 0 1 JHAF CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1)c1c(O)c2c(oc1=O)CCCC2 13759637 SEVMPYOOGNYJBJ-SFHVURJKSA-N 465.531 3.834 0 1 JHAF CC[C@H](C)[C@H](NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)C(=O)OC 26665187 HEYZXACTGMMZTP-MQQADFIWSA-N 496.604 3.989 0 1 JHAF COC(=O)C1=C[C@H]2[C@@H](C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@@H]2C(C)C 28523527 VHZOZCRALQEBDG-VEPVBMCZSA-N 496.604 3.737 0 1 JHAF CC1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)[C@@H](C)CNC5=O)n2)CC1 29127920 NLDBMECQYGNKCF-UUCFBXCCSA-N 465.579 3.963 0 1 JHAF COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)c1 33414236 BTXPUULELSNAAO-XSZPGNIMSA-N 497.576 3.588 0 1 JHAF C[C@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)n2)C[C@@H](C)N1 35308521 ZXDWWMPOFRIRIO-BGYRXZFFSA-N 463.605 3.670 0 1 JHAF COCCN(C(=O)Cc1ccc(Cl)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[C@@H]1N(C)C 40393402 RMMUDGAIHYRSFJ-OFVILXPXSA-N 461.002 3.992 0 1 JHAF 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ZKTYTJMYVQLKCZ-MHZLTWQESA-N 450.498 3.764 0 1 JHAF O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2F)CC1 141072406 XINDRXJAHIHSRZ-INIZCTEOSA-N 463.378 3.897 0 1 JHAF O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)CN(Cc3ccccc3)C2=O)cc1 169717308 HEYQWQUCDARYKN-XMMPIXPASA-N 466.534 3.657 0 1 JHAF O=C(c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1)N1CCOCC1 203008473 LLINQEQOZSRLOO-UHFFFAOYSA-N 486.536 3.560 0 1 JHAF CNC(=O)C1CN([C@H]2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)C1 204048606 MIFIFEPLPVPKQL-QFIPXVFZSA-N 457.534 3.728 0 1 JHAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4F)o3)cc2Cl)CS1(=O)=O 209043748 DPZRDYPERRHESC-KRWDZBQOSA-N 490.369 3.716 0 1 JHAF Cn1nccc1-c1ccccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220195618 BUYFCULGRQRAFN-UHFFFAOYSA-N 453.549 3.875 0 1 JHAF O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1 473097173 DCPPWKFRGIUQDU-IBGZPJMESA-N 473.404 3.845 0 1 JHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)C[C@H](C)O1 586969156 HAVIYUHBYDMGQQ-KBPBESRZSA-N 485.591 3.659 0 1 JHAF CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587517689 SEMAEOWDWHCHQA-NDEPHWFRSA-N 491.540 3.535 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)CCN3C[C@@H](C)O[C@H](C)C3)c(=O)c3ccccc23)c(O)c1 587667218 IOOXHCDOESLIKZ-RTBURBONSA-N 478.593 3.755 0 1 JHAF COc1ccc(-c2ccc(-c3nc4cc(S(=O)(=O)N5CCOCC5)ccc4[nH]3)cc2)cc1OC 587928497 HIPXOFJNHHWKGG-UHFFFAOYSA-N 479.558 3.935 0 1 JHAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2cccc(Br)c2N)c1OCC 587936519 KFZXEKGAVBQYED-UHFFFAOYSA-N 469.332 3.973 0 1 JHAF COC(=O)[C@H]1C[C@]2(NCCc3cc4cccc(OC)c4nc32)c2cc(Br)ccc2O1 963050157 CTJBWIOMBLSPLT-XXBNENTESA-N 469.335 3.719 0 1 JHAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1c1cc(C(F)(F)F)n[nH]1 963067955 PHPGOGLHLPSULY-FTRWYGJKSA-N 494.470 3.997 0 1 JHAF Cc1nc2c(NCc3ccncc3)cc(Cl)nn2c1-c1cccc(S(=O)(=O)N(C)C)c1 1772617813 MFXCWIYINTYARB-UHFFFAOYSA-N 456.959 3.616 0 1 JHAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCOc3cc(C(F)(F)F)n(C)n3)c2)c1 1772656874 DFRMJNQKMLJOND-UHFFFAOYSA-N 460.416 3.930 0 1 JHAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 1857591004 TYOXUGIRRHOAMB-UHFFFAOYSA-N 469.403 3.974 0 1 JHAF Cc1ccccc1-n1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCOCC3)nc21 1857759924 NNMBDVJBKJSFIY-UHFFFAOYSA-N 476.491 3.727 0 1 JHAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](c1ccc(OC)cc1)C2 1857765219 IJJNDVRRKXAHHI-NRFANRHFSA-N 465.502 3.792 0 1 JHAF c1ccc(-c2ccc(-c3ccnc(N[C@@H]4CO[C@@H]5[C@H](NCc6ccccn6)CO[C@H]45)n3)cc2)cc1 2356321771 UGYNRVBPVZOBAS-FPCALVHFSA-N 465.557 3.942 0 1 JHAF O=C(O)CCCC=CC[C@H]1[C@H](C=C[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@@H](O)C[C@H]1O 2356331952 WWSWYXNVCBLWNZ-RQSWOZRGSA-N 458.473 3.560 0 1 JHAF CC[C@H]1CCCCN1CCCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2 9441731 GEVXYWRDDOGZJE-NRFANRHFSA-N 481.641 3.557 0 3 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]21C 15935780 IZFUBNSRZGBROH-ZVVFGRKBSA-N 451.910 3.552 0 3 JHAF CCCCn1c(=O)c2nn(S(=O)(=O)c3cc(Cl)c(Cl)s3)cc2n(CCCC)c1=O 1549401 SGVOPRAUQZUVOG-UHFFFAOYSA-N 479.411 3.565 0 1 JHAF CCOC(=O)CN1C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21 13732576 BMWKQHPGKPJLPG-DEOSSOPVSA-N 493.922 3.982 0 1 JHAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccccc1NC(=O)CCC(=O)O 27874029 ZZPUKJZMTWXDMC-QHCPKHFHSA-N 467.522 3.753 0 1 JHAF CN(Cc1cc2c(=O)c(C(=O)NCc3cccc(Cl)c3)cn(C)c2s1)C[C@H](O)c1cccnc1 28901474 RAFLOELWWHKANY-QFIPXVFZSA-N 497.020 3.744 0 1 JHAF COc1ccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)cc1 33819999 IOPJXAZBGZTRBA-GOSISDBHSA-N 482.540 3.794 0 1 JHAF N[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21 35862341 PWNIBLJUGZKMBS-VXKWHMMOSA-N 455.967 3.523 0 1 JHAF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56CCCC(=O)[C@]6(CO)[C@H]4CC[C@@]32C)C1 40875683 XDTKHPAZGJTPJH-FNMGNDPVSA-N 472.622 3.721 0 1 JHAF O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccccc2CNC2Cc3ccccc3C2)c1 45190892 GSAQQDJLWDIAIQ-UHFFFAOYSA-N 475.658 3.985 0 1 JHAF CCCCOc1cc(F)c(-c2ccc(CC[C@](N)(CO)COP(=O)(O)O)cc2)cc1F 49055510 SPYWTTPKTMFRKZ-NRFANRHFSA-N 459.426 3.542 0 1 JHAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82119683 GBSXUWXAVKTWEL-IBGZPJMESA-N 455.603 3.693 0 1 JHAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cccc(F)c1F)C3 82196358 XRYQPAGCHHTWQQ-UHFFFAOYSA-N 468.426 3.962 0 1 JHAF CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl 84713097 ZGFXRISUXOJOLE-UHFFFAOYSA-N 486.985 3.824 0 1 JHAF COc1ccc2c(c1)[C@@H](O)[C@@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1OCCc1ccnc(N)c1)CO2 85593016 HNDJRDIQYZZVBY-IMIIGWPFSA-N 478.545 3.732 0 1 JHAF biogenic,in-vitro CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC(F)(F)F)C[C@H](C)[C@H](OC)CN(C)C2=O 95688561 KLQKGCQUDAKEQP-TWOQFEAHSA-N 473.536 3.794 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(=O)O)Oc2ncc(C3=CCCC3)cc2C1=O 95699573 HWGIWWAGVCHGKZ-HHJKRLRDSA-N 493.604 3.699 0 1 JHAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2 95891692 DKHCSRIUGWHVRO-AYXUVMGBSA-N 493.604 3.929 0 1 JHAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95906040 VUQPFCOJAYMMRA-AABGKKOBSA-N 457.398 3.718 0 1 JHAF CC(=O)OCc1cc2ccc3c(c2c(-c2ccc(O)c(OC(C)=O)c2)c1COC(C)=O)OCO3 96909446 DLWVOSVLJFNFNZ-UHFFFAOYSA-N 466.442 3.993 0 1 JHAF CCN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1 113524190 NGOLAYUXEIFEMV-UHFFFAOYSA-N 462.602 3.529 0 1 JHAF CC[C@](c1ccc(Br)cc1)([C@H](C)O)n1ncc2c(NS(C)(=O)=O)cccc21 141988925 WUVQTDRYUCDOAZ-ORAYPTAESA-N 452.374 3.705 0 1 JHAF O=C(Nc1cccc(Br)c1)c1ccc(O)c(S(=O)(=O)N2CCCCCC2)c1 169312028 HFHCMPBIKWVLOV-UHFFFAOYSA-N 453.358 3.972 0 1 JHAF COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CSC4)nc3c2)c2cnn(C)c2)cc1F 205037884 JSJFGMIYPMMULT-QFIPXVFZSA-N 478.553 3.558 0 1 JHAF Cc1c(Cl)cccc1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 222088309 ZSXZHCUDAITJGK-UHFFFAOYSA-N 463.929 3.844 0 1 JHAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccc3)(CC1)CO2 299852332 QLRFLWDQCDHLIV-SULHFSKZSA-N 461.537 3.512 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586945898 MRRWZRCBWZOVQP-SFHVURJKSA-N 477.590 3.827 0 1 JHAF O=C1COc2cc3nc(-c4cc(Br)cn(Cc5ccccc5)c4=O)[nH]c3cc2N1 587007288 ZHCRAJOYOKDJCN-UHFFFAOYSA-N 451.280 3.533 0 1 JHAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(S)nc(S)nc4[nH]3)cc2)c1C(F)(F)F 587115512 YGEOWTQCPPYYED-UHFFFAOYSA-N 466.470 3.979 0 1 JHAF C[C@@]1(c2ccc(S(=O)(=O)NCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587370144 UNGFNBRQWCSSET-ZCYQVOJMSA-N 499.516 3.559 0 1 JHAF CCOc1ccc(-c2nn(C(=O)[C@@H]3CCCN(C(C)=O)C3)c(=O)c3ccccc23)cc1OCC 587669760 OJECHTQJOBLJCD-LJQANCHMSA-N 463.534 3.760 0 1 JHAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCN1CCN(C)CC1 587764415 FDBVOXKMUCUTGW-VOIUYBSRSA-N 492.433 3.847 0 1 JHAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc(=O)c5ccccc5[nH]4)c3)CC2)CC1 618010546 ZIEPYUZZZTWENW-UHFFFAOYSA-N 473.665 3.780 0 1 JHAF COC(=O)CN[P@](=O)(OCCN(C)c1cc(=O)oc2cc(C)ccc12)Oc1ccccc1 653686941 YDRJWKYINPVFOH-YTTGMZPUSA-N 460.423 3.504 0 1 JHAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CCN(c4c(F)cccc4F)[C@H]3C2)n1C 653737558 YZMAJSYJKLQFNB-YJBOKZPZSA-N 460.554 3.750 0 1 JHAF COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)cc1)C[C@]21N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963552977 QEGREZIBQVXYES-NFCJYOSASA-N 477.513 3.790 0 1 JHAF CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@H]3F)c2cn1 1772648690 KYHZWYOJTBVISH-FGZHOGPDSA-N 480.544 3.673 0 1 JHAF O=C(c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CC1 1772652492 UEWDSORTWUIOPN-JOCHJYFZSA-N 481.499 3.705 0 1 JHAF COc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)ccc1N1C[C@H](C)N[C@H](C)C1 1911580338 FAYOPJHESPNQRN-IYBDPMFKSA-N 459.554 3.749 0 1 JHAF O=C(O)CCCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=C[C@H](O)COc1cccc(C(F)(F)F)c1 2356331953 WWSWYXNVCBLWNZ-URZNZNTCSA-N 458.473 3.560 0 1 JHAF C[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]12N(C)C4=O 2356785055 REQIHHINNNXGQV-OGXQJSTFSA-N 477.605 3.886 0 1 JHAF CCOCCCN1CC(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2138307 IBVZKUWCWKSZBD-NFQMXDRXSA-N 461.562 3.635 0 1 JHAF biogenic CN(C[C@@H]1COCCO1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 12025807 AVMWCZPZTAZSEX-MRXNPFEDSA-N 487.482 3.713 0 1 JHAF Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2 12078382 OJLRSINYLWDRSM-UHFFFAOYSA-N 460.481 3.994 0 1 JHAF CC(C)[C@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 16032872 ANBQVQWWCNPTCB-AJTFRIOCSA-N 476.552 3.726 0 1 JHAF biogenic COc1cc2nc3c(c(N)c2cc1OC)CC[C@@H](CNCCOc1c(OC)cccc1OC)C3 27551075 VVVAWPJJUKGKGT-MRXNPFEDSA-N 467.566 3.625 0 1 JHAF Cc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28097321 PUHNUKMLUBDDFO-UHFFFAOYSA-N 468.623 3.541 0 1 JHAF O=C(NC1CCCCC1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 28464242 UKLKPZNKVAWYFO-OAQYLSRUSA-N 468.579 3.547 0 1 JHAF COc1cc(Cl)ccc1C(=O)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1 28822866 HXWNFMOXLHLILV-LEWJYISDSA-N 465.937 3.580 0 1 JHAF c1ccc(-c2c(-c3ccc(N4CCOCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1 28879233 YHTSUIXFAAQWLU-UHFFFAOYSA-N 484.604 3.711 0 1 JHAF CN(CCO)C(=O)COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12 29130048 DQSMJIPNCYLKDQ-UHFFFAOYSA-N 493.951 3.830 0 1 JHAF Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1CO 40866864 VPXBAJIRWPFIFV-UHFFFAOYSA-N 464.428 3.630 0 1 JHAF COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(N)(=O)=O)cc3)sc2n1 45287425 MBGKLTPGMKMMBY-MRXNPFEDSA-N 460.581 3.650 0 1 JHAF CN(Cc1ccc2[nH]cc(C(=O)C(F)(F)F)c2c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 45314752 IHDQEIVAVYPVRH-JOCHJYFZSA-N 493.436 3.802 0 1 JHAF c1ccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)cc1 49073008 FGKURLWZQBUPOB-UHFFFAOYSA-N 464.577 3.964 0 1 JHAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@H](C)CN3)cc1 82211145 BALYFETVJSMMPW-QGZVFWFLSA-N 469.545 3.769 0 1 JHAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2cccc(Br)c2)CC1 95581518 VYCKBCSVBWQLGK-UHFFFAOYSA-N 488.470 3.816 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(Cc2ccccc2F)C[C@H]1C 95687426 DNYQKYAZACSFQD-UZEJHQAJSA-N 471.573 3.790 0 1 JHAF Cc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1OC[C@H](O)CNC(=O)CO 103231063 CHQZHGLXVFJOAI-HGHGUNKESA-N 497.617 3.534 0 1 JHAF CN1CCN(CCCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(F)cc2Cl)CC1 104250976 RSRVOQRRXKDOAZ-FYYLOGMGSA-N 493.410 3.978 0 1 JHAF NCC[C@@H]1N[C@H](CCNC(=O)c2ccccc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O 118683925 DAZFBUPSURRZJX-IAPPQJPRSA-N 484.644 3.547 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@H]2c2ncccn2)n2c1COCC2)c1ccccc1 146094411 SRAQCBDQGXMDFU-RTWAWAEBSA-N 459.550 3.667 0 1 JHAF C[C@@H](N1CCc2nc(-c3ccc(F)nc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169344423 BCMTWVQEWFFKHQ-QKFKETGDSA-N 486.523 3.549 0 1 JHAF CCCn1ccc(CNC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(C)c3[nH]2)n1 205653902 KWVWYQIMBPQEKY-UHFFFAOYSA-N 469.553 3.947 0 1 JHAF Cc1cc(OC(F)F)cnc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220224577 XZCRAVKAEMKHRX-UHFFFAOYSA-N 454.480 3.779 0 1 JHAF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cc(OC)c(OC)c(OC)c1)[C@@H]23 299838529 UYWZEAWITSSJOM-YCFYUYSTSA-N 460.615 3.731 0 1 JHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(F)cc(F)c3[nH]2)cc1 586933559 QKQOYZBINCKJPE-UHFFFAOYSA-N 470.457 3.585 0 1 JHAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc4ncccc4c3[nH]2)c1 586944450 RBPBYONZPJADAS-UHFFFAOYSA-N 483.981 3.722 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586945896 MRRWZRCBWZOVQP-GOSISDBHSA-N 477.590 3.827 0 1 JHAF COc1cc(Br)c([C@H](N)c2nc3c(F)cnc(Br)c3[nH]2)cc1OC 586974112 BJTAOTJYBYGLKB-NSHDSACASA-N 460.101 3.687 0 1 JHAF CC1=C(c2ccc3nc([C@@H](N)Cc4c[nH]c5cc(Br)ccc45)[nH]c3c2)NNC(=O)C1 587000220 HALFVUABVLRWPV-INIZCTEOSA-N 465.355 3.805 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c2c1 587132458 QNOGAZMBLQMSGB-AWEZNQCLSA-N 458.531 3.563 0 1 JHAF Nc1cc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cc1N 587202459 DRVRZPIMUSWPSS-QFIPXVFZSA-N 459.506 3.828 0 1 JHAF CCOC(=O)C1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc(I)ccc2O1 587387492 SMZHXPKXLTXYRJ-OAQYLSRUSA-N 491.281 3.882 0 1 JHAF C[C@@]1(CN2C(=O)c3ccccc3N/C2=C\N2CCOCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587518223 CUTCLRBJGBEVLM-DBLMTGOPSA-N 473.573 3.988 0 1 JHAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 587772809 XAPNKWSTEUUOLR-XFNZEKPQSA-N 475.314 3.903 0 1 JHAF CC(C)Oc1ccccc1N1CC[C@@H]2CN(CCCSc3nnc(-c4cnccn4)n3C)C[C@H]21 653719600 QNDFBMWALLMDKL-DENIHFKCSA-N 479.654 3.752 0 1 JHAF COc1cc(Br)c([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1O 962621636 AHXYFPLAWJQYCZ-BZNIZROVSA-N 462.218 3.750 0 1 JHAF COc1cc2c(cc1OC)[C@@]1(C(C(=O)O)=CN(C)c3ccccc31)N(C(=O)c1ccccc1N)CC2 963154607 LFWFETYMZZYSMF-NDEPHWFRSA-N 485.540 3.646 0 1 JHAF CS(=O)(=O)c1ccc([C@@]2(c3ccc(F)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963228276 REUMDFVLGCQZEK-AZGAKELHSA-N 476.529 3.668 0 1 JHAF Cc1cc(N(Cc2ccc(-n3cc(CCN4CCC(O)CC4)nn3)cc2)CC(C)(C)C)nc(C)n1 1772651234 UWIAVYPOSIEYKP-UHFFFAOYSA-N 477.657 3.726 0 1 JHAF CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(Cl)ncc3Br)CC2)cc1 1772656951 MCYDYIBGTTYZOQ-UHFFFAOYSA-N 473.824 3.701 0 1 JHAF CC1=C[C@@H]2C=CC[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccc(O)cc2)[C@@H]3[C@@H]1C 2356733753 SPWDDTRKTNRBSL-CWWWJMPFSA-N 465.590 3.693 0 1 JHAF COc1cccc([C@H](CC(=O)O)[C@@H]2N(O)C(C)=C(C)N2Cc2ccc3c(c2)OCO3)c1OC 2356832477 JVFIQMNXSJZRSJ-UUOWRZLLSA-N 456.495 3.775 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61908657 WTAXXTMHLJUBEO-VWLOTQADSA-N 454.592 3.985 0 3 JHAF O=C(NCCCc1ccccc1)C1=CN2CCN(Cc3ccccc3C(F)(F)F)C(=O)N=C2O1 205209643 HSNYJEWNLHWXFU-UHFFFAOYSA-N 472.467 3.920 0 3 JHAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 770090 MGWMYDCGWLDMQX-GIFXNVAJSA-N 462.594 3.753 0 1 JHAF CC1(C)C[C@@H](NCCc2ccccc2F)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 771154 KKWPODYZKKDGCA-FGZHOGPDSA-N 453.558 3.659 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4080834 RALCGHZNQVYHLK-RZUBCFFCSA-N 455.942 3.615 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4152954 YKYWMNVONDWXSJ-KFELQJHASA-N 498.576 3.623 0 1 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 13583077 YNJHSSRWLNKKML-ZHHKINOHSA-N 475.674 3.677 0 1 JHAF CCOc1c(C(=O)NCCN2CCN(c3ccccn3)CC2)cc(Br)c2ccccc12 13761269 IRUKZAGWAZWZBI-UHFFFAOYSA-N 483.410 3.948 0 1 JHAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1 27878621 UCUWBWHRRQVJDP-PXDATVDWSA-N 493.560 3.639 0 1 JHAF CC(C)(C)OC(=O)NCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 28004924 KBTFXJQCDDPMJV-QHCPKHFHSA-N 471.001 3.592 0 1 JHAF CCC(=O)N(CC)[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 36221631 HXDNRXHSGCIUEP-CGPRNCPCSA-N 473.566 3.696 0 1 JHAF CCNC(=O)c1cc2c(-c3cc(OCCN(C)C)c(Cl)cc3Cl)nc(N)nc2s1 37246115 FFCLCTHAQCJCLU-UHFFFAOYSA-N 454.383 3.937 0 1 JHAF CCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCNC)c1 49111997 ZQGAVMQZGYDXTI-UHFFFAOYSA-N 475.515 3.529 0 1 JHAF Cc1ccc(C(=O)N[C@@H](C)CN2CCC(n3c(=O)[nH]c4cc(Br)ccc43)CC2)cc1 72133461 SYYVSDVJTJQRFK-INIZCTEOSA-N 471.399 3.856 0 1 JHAF CNc1nc2cnc(Nc3cccc(NS(C)(=O)=O)c3)cc2n1-c1cc(OC)c(OC)c(OC)c1 82083381 PNXWZFOXPXFHOW-UHFFFAOYSA-N 498.565 3.603 0 1 JHAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82128624 CMRVVTCBLFJYJM-SFHVURJKSA-N 469.973 3.670 0 1 JHAF O=C1C[C@@H]2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 95584278 XSPSNGRGTPWRHB-HSZRJFAPSA-N 453.473 3.979 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C 95680326 UKMZBIJQCFFMBS-CUVVAGTFSA-N 494.636 3.826 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H]1C 95692663 OTFQVXLKCTXKNS-IECBHUPTSA-N 481.593 3.682 0 1 JHAF COc1ccccc1NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1 95891797 TVUPSOFREPWLJJ-UTSGNWPNSA-N 495.576 3.699 0 1 JHAF O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO 95904080 WNHGXKKZDAYJOK-YJLNNSPDSA-N 454.358 3.583 0 1 JHAF Cc1ccc(Nc2ncnc3sc(C(=O)NCCCN(C)C)c(C)c23)c(OC2CCOCC2)n1 96167853 JTTKGVVZNMBZEX-UHFFFAOYSA-N 484.626 3.686 0 1 JHAF CC[C@H](NC(=O)[C@@H]1C[C@@H](Sc2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1 96907139 HBHZFZWHNCDSPK-HBFSDRIKSA-N 451.548 3.687 0 1 JHAF CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1F 115620271 UPOMRTKHZCWMBW-UHFFFAOYSA-N 451.502 3.913 0 1 JHAF COCCN(C)[C@@H]1Cc2ccc(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)cc2NC1=O 144313652 WXUSGVCAONIAAN-NHCUHLMSSA-N 470.545 3.691 0 1 JHAF Cc1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144331405 OTMWFQLEMSULOM-AREMUKBSSA-N 477.586 3.866 0 1 JHAF CC[C@H](OC)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149195935 SSFRNGVFTNYEJN-KLHJMIIUSA-N 479.547 3.845 0 1 JHAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(O[C@H](C)CN4CCOCC4)cc3)oc2c1 168629392 PFMXZMKDCNUEAO-MSOLQXFVSA-N 462.550 3.845 0 1 JHAF C[C@@H](c1ccccc1)n1c(=O)c(-c2ccccc2)cc2c(O)c(C(=O)NCCC(=O)O)ncc21 169711056 HYZFWYRYCBMHMJ-INIZCTEOSA-N 457.486 3.583 0 1 JHAF Cc1nc2ccc(-n3ncc(C(=O)c4cc5cc(C(=O)NCC(F)(F)F)ccc5[nH]4)c3N)cc2[nH]1 198756645 SSCBEDGUPGJMQZ-UHFFFAOYSA-N 481.438 3.644 0 1 JHAF COc1cc(C(F)(F)F)ccc1-c1nncc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225062955 UKSZNYSECWVKCS-UHFFFAOYSA-N 461.425 3.915 0 1 JHAF C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)c1ccc2c(O)nc(O)nc2n1 587562021 ZVLAGWYVWRLZEZ-DVBJHJRWSA-N 451.567 3.947 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nn(C)cc2I)N1 587735424 WGZNQJLVOHEXMN-AYVTZFPOSA-N 464.120 3.724 0 1 JHAF COC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccc(F)cc1 587737333 ZIWCIOHQHJSEGQ-WSVYEEACSA-N 478.293 3.905 0 1 JHAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 587771428 SODITRUGVWTHHW-SAHAZLINSA-N 475.314 3.903 0 1 JHAF COC(=O)[C@]1(CC(=O)c2ccc(OC)c(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805797 HUFULWQVUOHRJW-VERVWZFWSA-N 480.330 3.781 0 1 JHAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587963984 XFSZJUZHXDHKAO-PZJWPPBQSA-N 473.621 3.763 0 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95708920 YZQFNCBZUXVHJJ-IPVFLDMMSA-N 474.605 3.804 0 1 JHAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H]1CO2 95888912 SBSTUTGJGVEBLG-ZGNDKOQWSA-N 479.577 3.683 0 1 JHAF CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO 95899133 IVUAVXPBXQRVFC-PNCHPQGNSA-N 487.037 3.634 0 1 JHAF CC(C)(C)OC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1 103259060 JZMJUBLXVIVHIQ-UHFFFAOYSA-N 472.571 3.545 0 1 JHAF O=C(CCCCCN1CCN(c2cccnc2-c2ccncc2)CC1)NCc1ccc(F)nc1 103270747 XPDKHKTWWCPOKI-UHFFFAOYSA-N 462.573 3.677 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104249294 BSOLNZDTGDPAQI-ILBGXUMGSA-N 485.028 3.584 0 1 JHAF Cc1cc2[nH]c(=O)c3cnn(C4CCC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)CC1 169280368 OPNWIMXIPHXLIL-UHFFFAOYSA-N 461.488 3.621 0 1 JHAF C=Cc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 169703509 SVRIEVFKDCSCBB-UHFFFAOYSA-N 452.522 3.872 0 1 JHAF Cn1ncc(NC(=O)c2csc(-c3cc(F)ccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216889224 HAHBDEQYMCKSJK-CPUCHLNUSA-N 451.474 3.591 0 1 JHAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(F)c(C(F)(F)F)c2)cn1 221665458 HEWNCZLHQDDEPX-PSTGCABASA-N 492.433 3.971 0 1 JHAF N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccc(Cl)c2)CC1 222089090 KWOPWTXIXUJBFZ-UHFFFAOYSA-N 467.936 3.818 0 1 JHAF COc1cc(C(C)C)c(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccccc2Cl)CC1 230559078 ROHSVVGWMONNJN-UHFFFAOYSA-N 450.988 3.838 0 1 JHAF NCC[C@H](Nc1cccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 261088688 DBBGMDHXSWKMAK-ACRUOGEOSA-N 456.598 3.975 0 1 JHAF COC(=O)C/C=C\[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc(C(F)(F)F)c1)[C@@H]23 299860845 HHTFYWDYRATAAV-UODZHRGOSA-N 486.556 3.688 0 1 JHAF CCC(=O)OC/C(=C\CC/C(=C\CO)CO)CC/C=C(/CC/C=C(\C)CO)COC(=O)CC 525915260 QSVKWTQRXDUZCO-OMVSEHBQSA-N 466.615 3.936 0 1 JHAF biogenic CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C(=N)N)cc2[nH]1 587220688 SFONQEUTVWXLHO-SFHVURJKSA-N 451.527 3.936 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@]2(CCNC2)C1 587596650 SEFQIPFQPKJAII-LIKDZFNVSA-N 466.534 3.713 0 1 JHAF CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658908 WBYXJJSEBMVAEH-FQEVSTJZSA-N 495.486 3.841 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C2)N1 587766540 GHBICDMIXHNKKV-GZNWPSJOSA-N 457.340 3.802 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 587846490 DQXKSTCKTFEWEW-FKIZINRSSA-N 470.360 3.634 0 1 JHAF CN(C)C(=O)c1ccc2c(c1)[C@](c1cccc(I)c1)(c1ccccn1)NCC2 962923586 IIXSVDMOFGIPPZ-HSZRJFAPSA-N 483.353 3.826 0 1 JHAF COC(=O)c1cc([C@]2(Cc3ccccc3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c[nH]1 963152422 VBQXTSGUODHORK-KBMIEXCESA-N 497.573 3.991 0 1 JHAF CCCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1 1772589611 ZXBBIWUHMYDJIB-QFBILLFUSA-N 477.005 3.567 0 1 JHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 1772642448 SZOBECQLVLZGIW-INIZCTEOSA-N 453.371 3.610 0 1 JHAF Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1 1857540010 FZKOOFUVRBCBBS-UHFFFAOYSA-N 472.475 3.740 0 1 JHAF CC(=O)Nc1ncnc(N2CCC[C@@H](NC(=O)COc3cccc(Cl)c3)C2)c1-c1ccccc1 1857638346 VCDUNACWYQCZJY-HXUWFJFHSA-N 479.968 3.919 0 1 JHAF CN(C[C@H]1Cc2c(cccc2N2CCN(c3ccccn3)CC2)CN1)[C@H]1CCCc2cccnc21 1857747652 BYRBAVZUSYTLIS-SQHAQQRYSA-N 468.649 3.827 0 1 JHAF O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccccc1)c1ncc[nH]1 1857751950 ZYTOTYXABPGGHD-PDWGEAQMSA-N 450.498 3.784 0 1 JHAF CC(C)NC(=O)N[C@H]1CC[C@@H](N=c2[nH]c(=N[C@H](C)CO)[nH]c3ccc(-c4cccc(F)c4)cc23)CC1 1857755282 ATZLHDZWWHBJEQ-YHYVQYDKSA-N 494.615 3.503 0 1 JHAF CC(C)CNC(=S)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1 2356309708 GKIZYNSMISJODH-VPBXCIAMSA-N 489.645 3.877 0 1 JHAF CO[C@H]1c2c([nH]c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)[C@H]2CC[C@@]34CCCN3C(=O)[C@@]12NC4=O 2356651717 ZGYRLHKDVICOHD-PXFNHJPGSA-N 475.589 3.971 0 1 JHAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCC(C)(C)CO 767404 UEFDIJBOQPMUIK-UYAOXDASSA-N 461.356 3.684 0 1 JHAF COc1ccc(-c2noc(-c3cc(Br)ccc3F)c2C(=O)NCCOCCO)cc1 2480896 HYMGZFXIBNVPNH-UHFFFAOYSA-N 479.302 3.658 0 1 JHAF COc1ccccc1N1CCN(CCN2C(=O)CC[C@H]2c2ccc(Br)cc2)CC1 13776819 MNZGBWMSKKNBIF-FQEVSTJZSA-N 458.400 3.943 0 1 JHAF O=C(NC1CCN(Cc2cccc(CO)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 13835847 DOPPWUHKJURUAH-GJZUVCINSA-N 458.549 3.583 0 1 JHAF O=C(CCc1nc2ncccc2c(=O)n1Cc1ccccc1Cl)N1CCN(C2CCCCC2)CC1 20436065 NSHQTXDXIFAGHV-UHFFFAOYSA-N 494.039 3.903 0 1 JHAF CCN1C(=O)c2c(nc(Br)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12 28523735 HVDQYPSFEUUGDN-QGZVFWFLSA-N 480.366 3.663 0 1 JHAF COc1ccc(Br)cc1[C@@H]1CCO[P@](=O)(COCCn2cnc3c(N)ncnc32)O1 28974748 IWVWLMRPFIFHOT-INCQDFKNSA-N 498.274 3.525 0 1 JHAF O=C(C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccc(C(F)(F)F)cc1 29326897 MLJQASCYJBBOPM-AWEZNQCLSA-N 482.256 3.987 0 1 JHAF C[C@@](O)(CS(=O)(=O)c1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)no1 73389702 UHENQZFDFKPHIQ-QGZVFWFLSA-N 457.733 3.834 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC1CC1)O2 95734654 DUJQZBWFZFXOJW-GLDPYIMESA-N 465.594 3.536 0 1 JHAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4C)cc3C(=O)N2C)O1 95892012 DVZUZGMOKBYCQG-XJABCFGWSA-N 467.522 3.583 0 1 JHAF Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3cccnc3OCCO)cc2)o1 169696346 BMKKRIGAYCXIHA-VXKWHMMOSA-N 462.502 3.519 0 1 JHAF COC(=O)CNC(=O)c1cncc2c1CCN(c1cccc(C(=O)Nc3cccc(C(C)C)c3)c1)C2 169710128 KFYUPVJUHVUEPF-UHFFFAOYSA-N 486.572 3.923 0 1 JHAF COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@@](C)(O)C(=O)O 207154573 GKTHBLFRPXAGOR-HSZRJFAPSA-N 486.933 3.991 0 1 JHAF COC[C@@H](CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1)OC(C)=O 219374449 BFLRXUQCNYUNBN-HSZRJFAPSA-N 491.548 3.764 0 1 JHAF CS(=O)(=O)c1ccc(CN2CCCN(CC[C@](O)(c3ccccc3)c3cccc(O)c3)CC2)cc1 261169312 SOSNLMJBMBKLPD-NDEPHWFRSA-N 494.657 3.630 0 1 JHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(F)cnc(Br)c2[nH]1 586945671 LFLYBICEGGTSRL-UHFFFAOYSA-N 457.306 3.660 0 1 JHAF O=C(O)[C@H]1[C@@H](c2nc3cncnc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587009878 CGZJNCFRUXAIHG-PXLNLEBRSA-N 462.935 3.983 0 1 JHAF O=C(O)CS[C@H](O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369140 CPYDHBGGWQRPNP-NHTMILBNSA-N 454.475 3.922 0 1 JHAF COc1c2c(c([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3c1OCO3)CCN(C)C2 587593581 KMBCVYNUECWZES-JIPXPUAJSA-N 475.497 3.994 0 1 JHAF CCOC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3c(C(=O)O)cccc23)c1C(=O)OCC 587638912 XRUANAAHHPAGNW-UHFFFAOYSA-N 466.425 3.606 0 1 JHAF CCOC(=O)CCC(=O)NC[C@@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587755349 NNXAJXOQRVOOLS-LRTDBIEQSA-N 457.384 3.823 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805399 DKGZEFJREFKWAE-GTJPDFRWSA-N 450.304 3.772 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812364 ZRCFVOPUCADSGW-WHEQGISXSA-N 464.331 3.897 0 1 JHAF O=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)NCCCN1CCN(c2ccc(F)cc2)CC1 618005946 KCBWSCXKVJFYFZ-UHFFFAOYSA-N 472.948 3.530 0 1 JHAF CCCCOC(=O)c1cc2c(nc1C)Oc1ccc(F)cc1[C@@]21N[C@H]2Cc3c1ccnc3C2=O 963289490 OCLBXFHHWYUGIB-RXFWQSSRSA-N 459.477 3.989 0 1 JHAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@@H]2NCCC=C2C2=CCOCC2)cc1F 1772624039 NAIKLCPWGSZUAU-KRWDZBQOSA-N 485.990 3.750 0 1 JHAF COc1ccc(C(=O)NCCc2ccc(CNc3ccc4[nH]c(=N)[nH]c(=N)c4c3)cc2)cc1Cl 1857645799 VFMOBDVKXGZJKR-UHFFFAOYSA-N 476.968 3.702 0 1 JHAF CN(C)CCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc2ccccc2oc1=O 1857648075 OBJRJUKJRPILMZ-OAQYLSRUSA-N 473.617 3.676 0 1 JHAF CC(=O)c1ccc(C(=O)N(C)C2CCN(C(=O)c3ccccc3Nc3ccnn3C)CC2)cc1 1911583648 ZURYVCJOLFOBMS-UHFFFAOYSA-N 459.550 3.743 0 1 JHAF COc1cccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C)CC3)C[C@@H]2C(C)C)c1 2356320700 CJUAPUCTSBZRHL-AWRGLXIESA-N 456.631 3.835 0 1 JHAF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C[C@H]1OC(C)=O 2356664184 LMRXUPGMBBIGOZ-RDPDZMOSSA-N 474.594 3.717 0 1 JHAF CCCCC[C@H](C[C@@H](CCc1cc(OC)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)OC(C)=O 2356847634 OYKSCIYAUHAWEL-FGZHOGPDSA-N 474.598 3.954 0 1 JHAF CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OS(=O)(=O)c1ccccc1 6600433 DYJJXSMRDJNTNI-UHFFFAOYSA-N 486.409 3.623 0 3 JHAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C 36389030 QICRQPSEVPKYRS-BLZYYQICSA-N 482.964 3.521 0 3 JHAF O=C(Nc1cc(Cl)ccc1O)C1=CC2=N[C@H](c3ccc4c(c3)OCO4)C[C@H](C(F)(F)F)N2N1 100536783 WKLVQDFUJPWMIQ-KPZWWZAWSA-N 480.830 3.891 0 3 JHAF CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]1CC(=O)[C@]1(C)C2=CC(=O)O[C@H](c4ccoc4)[C@]2(C)CC[C@@H]13 5641699 QUTATOGBENCRSS-DUKNYLEHSA-N 454.519 3.926 0 1 JHAF in-man CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 13582969 CNTMOLDWXSVYKD-SMYVEXNCSA-N 473.658 3.597 0 1 JHAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccc(F)cc3)c2=O)cc1 25209664 YEZTZIKQJFFUGV-APWZRJJASA-N 461.493 3.508 0 1 JHAF biogenic Nc1ccc(C[C@@H](C(=O)O)c2cn(CC[C@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)cn1 38270004 BJNWWXIWJGTHSF-FYYLOGMGSA-N 475.593 3.533 0 1 JHAF Cc1ccc(C)c(COc2cc(NC(=O)Cc3ccncc3)ccc2N(C)S(C)(=O)=O)c1 45287437 SKFIBVVBCFMXCI-UHFFFAOYSA-N 453.564 3.854 0 1 JHAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ccncn3)cc2o1 84670944 XXOIYMNKKVTMMW-UHFFFAOYSA-N 454.494 3.842 0 1 JHAF CN1CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 95561919 BLLBBHLYMYLPPW-XMMPIXPASA-N 458.566 3.757 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95680692 SFWDOJMIGHBNHY-DFIYOIEZSA-N 497.640 3.619 0 1 JHAF O=C(NC1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95797731 OJZQUYYEWYHBHO-FIAAPWKYSA-N 459.590 3.870 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21 95888855 OBWIIUJLCUUYQJ-BKULYWANSA-N 495.551 3.517 0 1 JHAF CCOC(=O)/C=C1\[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 100895346 DFYSALMFXVTFDB-CEGQJVNJSA-N 469.545 3.985 0 1 JHAF CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(F)F)c1 101176717 QQQUUPHVVBLGTA-NRFANRHFSA-N 461.465 3.958 0 1 JHAF CCC[C@H](OC(=O)CCCCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O 103225183 IMSZNSOUGNMKNJ-NSHDSACASA-N 485.125 3.909 0 1 JHAF CCO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1ccc(OCC(=O)N2CCCCCC2)c(OC)c1 103342983 RVQMCYQUSMYDIC-MRJHHRETSA-N 461.584 3.673 0 1 JHAF CC1(C)CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CCN1 118235496 NJKOCMCDZLEINR-GOSISDBHSA-N 455.513 3.565 0 1 JHAF CC1(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN(C(=O)c2cccc(F)c2)CC1 118805721 JEZSEZLTLKWQGU-UHFFFAOYSA-N 498.566 3.580 0 1 JHAF CN1C(=O)C[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F 145813269 LICJLEMMLWALOW-AREMUKBSSA-N 489.482 3.752 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)c2ncccn2)n2c1COCC2)c1ccc(F)cc1Cl 146061259 PHPNEGDMDYAVDM-IFXJQAMLSA-N 485.947 3.973 0 1 JHAF O=c1ccn([C@@H]2C[C@@H](F)[C@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 147683839 YQCHGQGDXXQRSN-USZFVNFHSA-N 471.532 3.744 0 1 JHAF CNc1nc(-c2nc3cc(C4CCOCC4)ccc3n2Cc2ccccn2)cn2c(C)nnc12 209394983 QHJUZMRVSGPOMP-UHFFFAOYSA-N 454.538 3.828 0 1 JHAF C=CC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c4c(N)ncnc43)C2)C1 214210628 ULNOGMXQJHQDAB-UHFFFAOYSA-N 453.506 3.612 0 1 JHAF COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)[C@H](C)C2)c1 299882156 PGGKKSPMGQOTJE-OPLDETSYSA-N 454.611 3.731 0 1 JHAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)cn2CCCN1[C@H](CO)c1cc(F)cc(Cl)c1 473129181 GLQKDONMZPBGGT-HSZRJFAPSA-N 499.974 3.908 0 1 JHAF O=S(=O)(Nc1ccccc1-c1nc2cc3c(cc2[nH]1)OCCO3)c1ccc2c(c1)OCCO2 586949884 FESUDEJHJXCHPX-UHFFFAOYSA-N 465.487 3.573 0 1 JHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc5nc(O)[nH]c5cc4[nH]3)ccc2s1 587032881 CKQGVDYDMDBNNC-UHFFFAOYSA-N 465.491 3.692 0 1 JHAF Oc1nccc2nc(-c3cc(I)ccc3I)[nH]c12 587178664 HXUSIZCTTVOQCW-UHFFFAOYSA-N 463.016 3.540 0 1 JHAF O=C(O)CCC(=O)NC[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332718 MFNXCRCBUDZWMS-AHWVRZQESA-N 481.451 3.906 0 1 JHAF COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336099 YDBVZYUJCAIRMG-SDUSCBPUSA-N 468.864 3.899 0 1 JHAF CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1 587388135 WUTWHZUARDQDKG-PPHZAIPVSA-N 483.609 3.934 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569965 TVQRSPJWRPOGQH-PXDATVDWSA-N 466.417 3.529 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCC(=O)N3CCOCC3)cc2)N1 587764699 HCJIPXUNMBQKSX-CMJOXMDJSA-N 477.374 3.624 0 1 JHAF CCOc1cc(-c2cccc(F)c2)nn1C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C 587871962 FYFFPTDPONABTA-UHFFFAOYSA-N 462.572 3.892 0 1 JHAF C[C@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697182 FOSNZHAKXYBVRE-TZIWHRDSSA-N 482.455 3.745 0 1 JHAF CCOc1cc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)ccc1OCCO 963135976 GNGFZCXGSHRAFP-MHZLTWQESA-N 492.572 3.844 0 1 JHAF CC(C)N1CCc2nc([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)sc2C1 963154182 XACMTZNDJVLPLO-GOEBONIOSA-N 464.613 3.702 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3c(F)cccc3OC)cc2[nH]1 1772610250 MSNHEKBRLQVHEO-DEOSSOPVSA-N 462.437 3.743 0 1 JHAF CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1 1772627070 DWICJHMMZLNUEB-BGYRXZFFSA-N 461.566 3.631 0 1 JHAF Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](CC(=O)O)C3)ncnn12 1857770045 MVLXPTOIAUYQOB-CQSZACIVSA-N 485.470 3.820 0 1 JHAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccccc4F)cc(C(N)=O)nc3c2)nn1)C(F)(F)F 1911577251 RSEAYWTVWYTTML-JOCHJYFZSA-N 473.430 3.940 0 1 JHAF CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C1 2356351794 GCUGZKYJTPXIRT-RZYYESBJSA-N 485.669 3.555 0 1 JHAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCC(Cc2ccccc2)CC1)c1ccccc1 2356526645 FNEYOECATDOESZ-CYXNTTPDSA-N 467.679 3.630 0 1 JHAF C[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 2356622294 CMNYHNHBILDVER-DJVZFNHVSA-N 466.703 3.886 0 1 JHAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 772954 IGNLEZCVMDDGNW-FPOVZHCZSA-N 466.340 3.673 0 1 JHAF COc1cccc(OC)c1-c1ccc(C[C@H](Nc2ccc(S(C)(=O)=O)cc2)C(=O)O)cc1 13439269 JZMUHLIVNLLPHT-FQEVSTJZSA-N 455.532 3.882 0 1 JHAF O=C(Cc1ccccc1F)NC1CCN(Cc2cccc(I)c2)CC1 13470636 FXMHYTCOEKMYRZ-UHFFFAOYSA-N 452.311 3.754 0 1 JHAF COc1cc2ncnc(N3CCN(C(=S)NCc4ccc(C(C)C)cc4)CC3)c2cc1OC 13491515 FSHVBPKPBHXJBC-UHFFFAOYSA-N 465.623 3.967 0 1 JHAF Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)c32)cc1 20598016 RUSONISKNJCBQO-UHFFFAOYSA-N 498.461 3.868 0 1 JHAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(OC(F)(F)F)cc3)c2=O)CC1 25430481 VBDJHHDELIKJQO-MJGOQNOKSA-N 475.511 3.844 0 1 JHAF biogenic O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1ccsc1 28885167 LHJVIQIVAXAGPV-NTKDMRAZSA-N 457.511 3.848 0 1 JHAF COc1ccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c(CN(C)C)c1 29041696 DDKRPWSDORFUBF-UHFFFAOYSA-N 490.564 3.935 0 1 JHAF CC(C)S(=O)(=O)N1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1 35087218 BQVGGEUCJSLWIT-UHFFFAOYSA-N 474.966 3.979 0 1 JHAF Brc1cnc(Nc2ccc(N3CCOCC3)nc2)nc1Nc1cc(C2CC2)n[nH]1 35921216 KQBFWLNWRULTJO-UHFFFAOYSA-N 457.336 3.558 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(c1cccc(C)c1)C4 40380360 AIVLOPSYKXJQNL-LJAQVGFWSA-N 495.535 3.745 0 1 JHAF CC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)O 40933050 RBJNNOANVBIZFR-VRXRTVSWSA-N 482.621 3.505 0 1 JHAF Cc1cc(NC(=O)NCCN2CC[C@@H](NC(=O)c3cccc(Br)c3)C2)c2ccccc2n1 45209985 YNRXHHKXJMKJEJ-LJQANCHMSA-N 496.409 3.932 0 1 JHAF COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)NCCOc1ccccc1)C2=O 66129033 COBKNEBDXZJLFE-DQEYMECFSA-N 477.469 3.914 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)N[C@H]3CCCCNC3=O)C(C)C)co2)cc1 82069954 FGOVIXXLHIYNTL-GMAHTHKFSA-N 498.624 3.840 0 1 JHAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129745 IHOKODSBECZIOW-KRWDZBQOSA-N 489.498 3.993 0 1 JHAF CCOc1ccc(CCNc2ncc(C(=O)N3CCOCC3)c(-c3ccc(F)cc3)n2)cc1OC 82139489 BKFMYTAHZWNVSQ-UHFFFAOYSA-N 480.540 3.817 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)CP(=O)(OCC)OCC)C1 82208009 PQNQVALYPUSWOB-NHCUHLMSSA-N 486.521 3.537 0 1 JHAF CCC(CC)Nc1cc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c2ccc(C(C)=O)cn2)ccc1C(N)=O 95558627 MKJFRJFRSLBODT-FRIKZZABSA-N 477.609 3.913 0 1 JHAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C 95692687 OTFQVXLKCTXKNS-JXQFQVJHSA-N 481.593 3.682 0 1 JHAF CCCN(C)C[C@@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95712318 NOMHPSHZUHHSEP-XKVKWJJGSA-N 472.651 3.967 0 1 JHAF Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)c1 95891460 YREQAKFAFMSDCI-KAGYGMCKSA-N 467.522 3.803 0 1 JHAF COc1cc([C@H]2[C@H](C(=O)c3cccs3)C(=O)C(=O)N2Cc2ccco2)cc(OC)c1OC 100276116 ZCGLMAUWXBKNGB-MOPGFXCFSA-N 455.488 3.519 0 1 JHAF C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 103238922 YDLPLFFRQFVSRQ-LBPRGKRZSA-N 488.475 3.960 0 1 JHAF COCCOc1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1 114346755 OVSOFMFOYROLMC-UHFFFAOYSA-N 471.517 3.618 0 1 JHAF COc1cc(Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)c(C(F)(F)F)c2)cc(OC)c1 145421277 CPPNFVSJYCMUPR-OAHLLOKOSA-N 460.474 3.924 0 1 JHAF COc1cc(-c2cn([C@@H]3CCc4cccnc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 146712414 SWABPIOJBAZFDP-HXUWFJFHSA-N 497.481 3.926 0 1 JHAF Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCC[C@H](O)CC1 169699273 DVGOQKHDXGKSHE-NSHDSACASA-N 498.506 3.736 0 1 JHAF COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccc(Br)cc3[nH]2)CC1 205634761 BPJYGSOSCIHFSO-UHFFFAOYSA-N 471.399 3.881 0 1 JHAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cn3cc(C(N)=O)ccc3n2)c(F)c1 224794093 DWSBTOKGRIBIBS-UHFFFAOYSA-N 466.538 3.983 0 1 JHAF CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(N(C)C)cc2o1)Cc1ccccc1OC 299858350 QVUJYBUVZJSRRW-UHFFFAOYSA-N 467.566 3.605 0 1 JHAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccccc2OCC)C1 299880016 LPRLSCHTWTZLNN-KYXBDPJQSA-N 480.605 3.735 0 1 JHAF Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c1 299882026 PBEAMYWMLPJQRX-XSRIEOKSSA-N 475.637 3.954 0 1 JHAF O=S(=O)(c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc2c1)N1CCOCC1 587076030 HIJBHARMDYSHEE-UHFFFAOYSA-N 470.938 3.672 0 1 JHAF CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(Cl)cc3)C2)cc1 653760584 CRLDDGZPTMXLTR-JOCHJYFZSA-N 490.006 3.747 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@]1(N[C@H](C(=O)O)Cc3cc(F)ccc31)c1ccccc1O2 962917039 YPWHYRHAHYHQGH-GKBBYZSKSA-N 468.525 3.830 0 1 JHAF CNc1nc(Cl)ncc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411515 BGKOSEPOBWWZHE-ICSRJNTNSA-N 461.909 3.894 0 1 JHAF COC(=O)C[C@@H](C)[C@H]1c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963809511 WZJKEHHKIWKJHO-CMJOXMDJSA-N 464.518 3.693 0 1 JHAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC[C@@H]3CCC(=O)N3)c12 1772634266 GDQXGDWNSPTSSK-HNNXBMFYSA-N 457.531 3.837 0 1 JHAF CC[C@H](CO)N=c1[nH]c(Oc2c(F)c(F)c(F)c(F)c2F)nc(=N[C@H](C)c2ccccc2)[nH]1 1857656467 NHKOHMDBEXMGFL-ZYHUDNBSSA-N 469.414 3.559 0 1 JHAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OC 2356303083 LHYYBQQVTQDEEW-CQSZACIVSA-N 468.506 3.628 0 1 JHAF CC(=O)O[C@@H]1C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]321 2356549203 VFEKKHXLJKMKBO-SBDVXAAMSA-N 491.628 3.946 0 1 JHAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61903353 YTQNTCBMAARTHC-NRFANRHFSA-N 481.401 3.911 0 3 JHAF CCCCn1nnnc1[C@H](c1ccnc2ccccc12)N1CCC2(CC1)C(=O)NCN2c1ccccc1 95568101 AULWCEIGYAWFRE-VWLOTQADSA-N 496.619 3.539 0 3 JHAF CC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N21 1656444 KCEWFCSNNHGHDJ-AABGKKOBSA-N 454.571 3.566 0 1 JHAF CC(=O)OC(C)(C)[C@@H]1CC[C@@](C)([C@H](O)COc2ccc(CCNC(=O)c3ccccc3)cc2)O1 5850299 GFABGVSRKCKLKA-DXBVXKBHSA-N 469.578 3.678 0 1 JHAF biogenic,in-vitro CCc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5cccc(Cl)c5)C4)nc32)cc1 8611562 UHLFEXFUKWHTQQ-IBGZPJMESA-N 476.968 3.799 0 1 JHAF Cc1cc(O)ccc1NC(=O)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 13440648 YMSBITAGGXNXOP-UHFFFAOYSA-N 459.955 3.608 0 1 JHAF COc1ccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 38147496 ZYEFPZVKGCDVEY-XFAFFCHDSA-N 452.570 3.960 0 1 JHAF CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@@]1(C)C2=CC(=O)O[C@H](c4ccoc4)[C@]2(C)CC[C@@H]13 40411839 QUTATOGBENCRSS-JQFXZBSVSA-N 454.519 3.926 0 1 JHAF O=C(CCn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21)N1CCOCC1 40914225 FDIMPGSLAVLRLE-UHFFFAOYSA-N 481.354 3.735 0 1 JHAF Cc1cc(N2CCOCC2)cc2nc(-c3c(NC[C@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12 43059824 OONZFFNCVAXSFW-NRFANRHFSA-N 479.968 3.862 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4c(C)cccc4F)CC3)c2c1 45323955 XVVKYLLNOLNRGJ-VWLOTQADSA-N 453.558 3.857 0 1 JHAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCC1)CC2 88260785 XQNZVPNZMRIJKI-UIOOFZCWSA-N 454.636 3.742 0 1 JHAF CC(=O)N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(F)c1 88260944 AEXVTJJXSKIMJK-FTJBHMTQSA-N 472.626 3.865 0 1 JHAF CCC(=O)N1CC2(C1)CN(Cc1cc(F)ccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95661903 FIJFBKBHMKNPPJ-JOCHJYFZSA-N 469.532 3.504 0 1 JHAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccncc2)O3)c1 95703673 UYZOQEBTKYOMKM-KYTVRQNUSA-N 490.604 3.504 0 1 JHAF CC(C)N1CC2(CN(C(=O)OC(C)(C)C)C2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872315 YHZFIGWBTWTXGK-UHFFFAOYSA-N 466.538 3.566 0 1 JHAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3C(=O)N2C)O1 95892947 ANPNCKARMDTJMY-XKCSPQBFSA-N 481.549 3.891 0 1 JHAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](CCn2cc(Cc3ccccc3)nn2)O[C@@H]1CO 95905849 AEFADZCEQYXFMC-XPWALMASSA-N 469.973 3.643 0 1 JHAF CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N(C(=O)c2ccc(C)cc2)N[C@H]3c2ccccc2F)cc1 101263285 RKWWFHVUYIASKT-HJOGWXRNSA-N 473.504 3.793 0 1 JHAF O=C(c1nn(-c2ccccc2)c2c1[C@H](CC1CC1)S(=O)(=O)c1ccccc1-2)N1CCOCC1 112931306 VPBMXPNKXRJEJE-NRFANRHFSA-N 463.559 3.640 0 1 JHAF Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCO)ccc21 118417832 BJSHVWKLYLAKTP-UHFFFAOYSA-N 479.484 3.684 0 1 JHAF CC(C)[C@@H](NC(=O)[C@H](C)CNCc1cccc2[nH]ccc12)C(=O)NCc1ccc2c(c1)OCCCO2 148596052 UQCKXNHIHKWQFO-NIYFSFCBSA-N 492.620 3.512 0 1 JHAF CCCCOCCOC[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)COC)cc2)cc1 197952573 NSWGUXUIMMBKDB-RPBOFIJWSA-N 490.637 3.972 0 1 JHAF Cc1cc(Cl)ccc1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 222102448 WZPRUYQTEBSOMA-UHFFFAOYSA-N 463.929 3.844 0 1 JHAF CN1CCC(N(C)C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1 222323619 CPRKBZLUHIVKGR-UHFFFAOYSA-N 478.988 3.922 0 1 JHAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@H](O)C2)c(-c2cncnc2)c1 224418026 SXTRKVXLELDRIE-INIZCTEOSA-N 461.856 3.530 0 1 JHAF COc1ccc(OC)c(-c2nc(C(=O)N[C@@H](CC(=O)O)c3ccccc3F)ccc2OC)c1 261159220 QMXGNWCDSDYJFJ-IBGZPJMESA-N 454.454 3.859 0 1 JHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C)cc(Br)c3[nH]2)C(C)C)cc1 586932508 GKFFHHCANOWVAU-LJQANCHMSA-N 493.427 3.946 0 1 JHAF Oc1nc(O)c2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2n1 586965914 VUXILRUHSJQLCJ-UHFFFAOYSA-N 455.887 3.610 0 1 JHAF CCc1ccc(-c2nc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)cs2)cc1 587015665 GUWYGZWXDSTXHV-UHFFFAOYSA-N 454.577 3.937 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc2cc(S(=O)(=O)N(C)C)ccc2o1 587863279 FNMPJDNMNSOTAF-UHFFFAOYSA-N 466.441 3.958 0 1 JHAF COc1ccc([C@H]2Oc3c(ccc(OC)c3OC)[C@@]3(NCCc4ccc(O)cc43)C2=O)c(OC)c1 963331478 ZFOZZERSIWRZCP-KCWPFWIISA-N 477.513 3.519 0 1 JHAF COc1cccc(OC2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c1CCC(=O)O 1772580049 MJHRXMOUDCVJPR-UHFFFAOYSA-N 477.579 3.732 0 1 JHAF CCO[P@]1(=O)NC(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)=Nc2ccc(C(N)=O)cc21 1772634778 WSAPCSIKSUQMFB-WAUFSOIDSA-N 490.541 3.779 0 1 JHAF C[C@H](C(=O)NC1CCC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1 1772655969 DXXYORLLQYJLIO-OXJNMPFZSA-N 489.016 3.710 0 1 JHAF CC(=O)Nc1cc(N2CCN(CCCCCOc3ccc(-c4noc(C)n4)cc3)C2=O)ccn1 1857568250 IWPOCOSBXNRYBB-UHFFFAOYSA-N 464.526 3.890 0 1 JHAF C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cc3noc4ccccc34)ccc2Br)C1 1857569544 DBZGKTULFWRCIP-ZDUSSCGKSA-N 478.368 3.802 0 1 JHAF C[C@@H](Oc1ccc(-c2cn(C)cn2)cc1)C(=O)Nc1ncc(-c2ccc(N3CCOCC3)cc2)[nH]1 1857756722 FXYLOBIGXVNGCZ-GOSISDBHSA-N 472.549 3.720 0 1 JHAF Cn1ccc(N=c2[nH]c(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cc(=N)[nH]2)c1 1857762518 AOYVNWZCWWPZRF-UHFFFAOYSA-N 496.546 3.873 0 1 JHAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356319989 XYURLFPZXUKVPX-IFCDVBPTSA-N 477.696 3.756 0 1 JHAF COc1cccc(OC)c1CCC(=O)O[C@@H]1[C@H](O)[C@H]2C[C@H](C)C[C@@]34[C@@H]2CCCN3CCC[C@@H]14 2356619672 PCJKAEVVAJPRDT-FNPAAUIBSA-N 457.611 3.830 0 1 JHAF CC1=C(C(=O)OC(C)(C)C)[C@@H](c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O 13125815 LYJYACIAGPXUHS-QGZVFWFLSA-N 453.333 3.996 0 3 JHAF CC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C 61922849 SZJJHZGBIZRROX-MHPIHPPYSA-N 477.605 3.682 0 3 JHAF COCCCN1C(=O)[C@H](CC(=O)N2CCC(c3ccccc3)CC2)[C@]2(C(=O)OC)CCCCC=C12 203464225 BEGPFANPKJTSRN-NEKDWFFYSA-N 482.621 3.895 0 3 JHAF COC(=O)[C@H]1[C@H](OC)[C@@H](O[C@H]2CCCCO2)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]21 263591323 VTHDACIJKLUNPX-XTXHKTLHSA-N 498.620 3.832 0 3 JHAF COc1ccc(CCNC(=O)[C@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)cc1OC 8605113 BCXLFLWENWROMT-SFHVURJKSA-N 474.561 3.648 0 1 JHAF COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)C2)cc1 12470465 NJDZDYYVACHNJC-ONTIZHBOSA-N 493.604 3.533 0 1 JHAF Cn1nnnc1-c1cccc(NC(=O)NC[C@H]2CCCN(CCCCc3ccc(F)cc3)C2)c1 28338140 NXUCMGITWLTTNJ-HXUWFJFHSA-N 465.577 3.873 0 1 JHAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 34653115 AEIOIJKHJGTVTP-DPULPPKLSA-N 487.685 3.685 0 1 JHAF COC(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1 43011219 WDLLLSJUDQMTPA-QHCPKHFHSA-N 479.602 3.854 0 1 JHAF CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1 43120183 KPYXPLTZRLPUAS-RUZDIDTESA-N 460.622 3.901 0 1 JHAF OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1 45335909 NXFHEWHRZWCTEI-UHFFFAOYSA-N 484.604 3.659 0 1 JHAF CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccc(OC)c4ccccc34)CC2)c2ccccc21 49033568 QHRDUVAHHMAWAI-UHFFFAOYSA-N 458.562 3.548 0 1 JHAF Cc1nccn1-c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 62225134 JJFDWPWNEGCWAO-MHZLTWQESA-N 482.636 3.865 0 1 JHAF CNC(=O)c1ccc(CO)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 72107302 WGROYRNAUJEBMH-UHFFFAOYSA-N 493.304 3.618 0 1 JHAF CCCC[C@H](CC)CNc1nc(N2CCN(CC(=O)OCC)CC2)nc2cc(OC)c(OC)cc12 82127429 UPCSJHQREQTCKX-IBGZPJMESA-N 487.645 3.960 0 1 JHAF CC(=O)N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1 88260938 RICSOXQKAWQJLZ-CLJLJLNGSA-N 454.636 3.726 0 1 JHAF COc1ccc(CN2C[C@H](C)[C@@H](OC)CN(C)C(=O)c3cc(NC(C)=O)ccc3OC[C@@H]2C)cc1 95687892 YPXUOJNSWLIKBH-DGUDUIIESA-N 483.609 3.660 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccnc1)O2 95708924 YZQFNCBZUXVHJJ-YPCDYVTLSA-N 474.605 3.804 0 1 JHAF CN(C)CCn1nc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cc1-c1ccccn1 96167411 YTMOUNMEHGJTCY-UHFFFAOYSA-N 469.553 3.565 0 1 JHAF COc1ccc(-c2cnn(-c3ccc4c5c(cccc35)C(=O)N(CCN(C)C)C4=O)c2)cc1OC 103230284 RBKNITFFUBKNFC-UHFFFAOYSA-N 470.529 3.867 0 1 JHAF CO[C@@H]1C=C[C@H]2C=CN(S(=O)(=O)c3ccc(Cl)cc3OCC3CCN(C)CC3)[C@H]2C1 147360631 UCDQHDDXWKWSOW-SXLOBPIMSA-N 453.004 3.538 0 1 JHAF in-vivo O=C(O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1c(F)cccc1F 166745810 QHMDHPZCUBBADD-REPLKXPHSA-N 458.505 3.884 0 1 JHAF CCCC[C@@H](O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@H](C)CC 169727055 RNOAXHNFMVQNMX-XKRYSZRTSA-N 471.683 3.759 0 1 JHAF Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C(C)(C)C)CC4)ncc2OCC3)n(C(C)C)n1 204423864 DKDCWBXTCFPFMR-GOSISDBHSA-N 478.645 3.962 0 1 JHAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 254057985 YMIFNYJAQYOIPZ-GVJQIECTSA-N 494.607 3.703 0 1 JHAF CC(=O)O[C@@H]1/C=C\[C@](C)(O)C[C@H](C)C/C=C/[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231 257596863 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ICLMOJQBJWRCCG-UHFFFAOYSA-N 453.380 3.812 0 1 JHAF CC(C)(C)OC(=O)N1CCC(SC(=S)NCCCCNC(=O)Nc2cccnc2)CC1 1857543322 NBKFNOFSWJXOTQ-UHFFFAOYSA-N 467.661 3.991 0 1 JHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(CCCC(=O)O)CC4)cc3n2)cc1Cl 1857592077 DBCYMKTWKPZTNB-UHFFFAOYSA-N 458.946 3.659 0 1 JHAF O=C(N[C@H](CO)Cc1ccccc1)/C(=C\c1ccccc1Br)NC(=O)c1ccccc1 1857634665 TVJBZYONKOUEOB-UYSKRRQASA-N 479.374 3.940 0 1 JHAF COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2ccc(OC)cc2)cc1 1857763360 IZSBMWONFFJKBZ-UHFFFAOYSA-N 481.526 3.940 0 1 JHAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1cccc(F)c1 2356298110 UJTSBEISHLWEPV-FHAGJXEFSA-N 469.580 3.619 0 1 JHAF CC(=O)O[C@H]1C[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]2[C@@H](OC(C)=O)[C@@H]2[C@@H](O)CC(C)=C1C2(C)C 2356420526 DRUDFVNYDQVNSU-LRORCLIESA-N 450.572 3.715 0 1 JHAF CCCC(=O)O[C@]1(C)CC[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]1C(=O)C[C@@]2(C)O 2356651846 FPXCGLNZBBUUMC-XRHPGENZSA-N 466.615 3.980 0 1 JHAF CC1=C[C@H](C)[C@H](O[C@@H]2CC[C@H](O)[C@H](C)O2)c2cc(O)cc(c2O)NC(=O)[C@@H](C)C(=O)[C@@H](C)C1 2356696227 PFXOWHHDJAFVMY-DOXMYHEMSA-N 461.555 3.807 0 1 JHAF CC(C)=CC[C@]12C[C@@H]3C(=O)N4[C@@H]5Nc6ccccc6[C@@]5(C)C[C@@H]4C(=O)N3[C@H]1N(C)c1ccccc12 2356714954 ATLREEVABDWJKO-KQMUDYBNSA-N 468.601 3.982 0 1 JHAF O=C(C1=CNN2C1=N[C@@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1 104013080 AIYFRSOQRVEZNM-MJGOQNOKSA-N 479.890 3.760 0 3 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 4044462 QSWVKAAYPDNMBL-CPDGSRTHSA-N 453.583 3.766 0 1 JHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4044464 QSWVKAAYPDNMBL-IVRKHARVSA-N 453.583 3.766 0 1 JHAF COc1cc2c(Nc3cccc4c3OC(F)(F)O4)ncnc2cc1OCCCN1CCOCC1 13559423 FAHZCDZKARBAIS-UHFFFAOYSA-N 474.464 3.805 0 1 JHAF CCCC(CCC)CN1CCN(C(=O)NCCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1 13833415 LOUFXXQFDQQFJA-UHFFFAOYSA-N 482.629 3.717 0 1 JHAF CCC(=O)O[C@]1(C(=O)COC)[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 31425372 ZMYGOSBRLPSJNB-ZHIJWZGUSA-N 462.558 3.511 0 1 JHAF O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12 36286073 PZWWUMRKSGYBFR-ZEQRLZLVSA-N 458.606 3.525 0 1 JHAF CN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)[C@H](c1ccc(F)c(F)c1)n1cccn1 38578349 AIRCJEQVEFTOIQ-DEOSSOPVSA-N 499.537 3.655 0 1 JHAF O=C1CSc2ccc(CNC3CCN(CCc4c(F)cnc5ccc(F)cc45)CC3)nc2N1 38665622 QUDZFZSROGIBEC-UHFFFAOYSA-N 469.561 3.749 0 1 JHAF Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c(C)c1C(=O)N1CCN(C)CC1 71281947 OXPGMQUSLXUJCA-PGMHBOJBSA-N 484.044 3.511 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82199244 DFBDICMKENXODG-IEXUWNMDSA-N 483.584 3.561 0 1 JHAF Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(N(C)C)CC3)cc2n1 95555793 LJTQAIKAEMCJSG-UHFFFAOYSA-N 491.665 3.701 0 1 JHAF COc1ccc(CN2C[C@@H](C)[C@@H](OC)CN(C)C(=O)c3cc(NC(C)=O)ccc3OC[C@H]2C)cc1 95687894 YPXUOJNSWLIKBH-UDCNLSRBSA-N 483.609 3.660 0 1 JHAF COc1ccccc1CN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H]1C 95692893 ZMJDYVBEASXUEV-LZJCXSABSA-N 483.609 3.660 0 1 JHAF CCN(Cc1ccccc1)c1ccc([C@@H]2/C(=C(/O)OC)C(C)=Nc3c2c(=O)n(C)c(=O)n3C)cc1 103877885 FVZMUMYJDDLVJL-GRKCXVTJSA-N 474.561 3.764 0 1 JHAF COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccc4)C3)c12 116492835 SMYPJAMVIWPAAU-UHFFFAOYSA-N 492.539 3.895 0 1 JHAF Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O 145971197 HVCMZEHRZHHFMA-UHFFFAOYSA-N 462.517 3.768 0 1 JHAF NC(=O)Cc1ccccc1CCc1nc(Nc2ccc([C@H]3CNCCO3)cc2)ncc1C(F)(F)F 201627833 HODRRKNPKSMDAR-JOCHJYFZSA-N 485.510 3.713 0 1 JHAF O=C(CN1CCN(c2nn3c(-c4ccccc4)nnc3c3ccccc23)CC1)Nc1ccccc1F 215918642 OOVDMOCNBMMNNZ-UHFFFAOYSA-N 481.535 3.844 0 1 JHAF O=C(NCc1ccc([S@@](=O)c2cccc(OC(F)(F)F)c2)cn1)N1Cc2ccncc2C1 223402701 RRMBKHKIBCGWQP-YTTGMZPUSA-N 462.453 3.767 0 1 JHAF C/C=C(\C)C(=O)O[C@@H]1[C@]2(C)[C@H](CC[C@H](OC(=O)/C=C\SC)[C@@H]2C)C[C@]23OC(=O)[C@@H](C)[C@@]12O3 257403564 DDMWYCBISCBTIJ-WWYKEVOXSA-N 464.580 3.767 0 1 JHAF endogenous,in-man O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccc4[nH]c(=O)[nH]c4n3)c(F)c2)CC1 299821689 KIZBDFIGDHEXPP-UHFFFAOYSA-N 465.416 3.679 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1OC 299875784 DMHNKTRPGDRWRB-SFLYRZDNSA-N 476.529 3.654 0 1 JHAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(I)cnc2[nH]1 586980518 VLSPGNHAONUFFT-UHFFFAOYSA-N 488.079 3.725 0 1 JHAF Oc1nc(O)c(I)c(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)n1 587183449 ZFSLTKUFWAMAJU-UHFFFAOYSA-N 456.549 3.708 0 1 JHAF CCOC(=O)C[C@@]1(C2CN(C(=O)OC(C)(C)C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583582 TZRSFXLAZVQRTO-RLWLMLJZSA-N 483.517 3.913 0 1 JHAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@]2(CCNC2)C1 587596652 SEFQIPFQPKJAII-RFLWCCGPSA-N 466.534 3.713 0 1 JHAF CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12 653878466 DQAMYCOSCKYKTB-VIFPVBQESA-N 481.826 3.729 0 1 JHAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962705237 VGXMRSYXKUXJDM-DKZVUGQWSA-N 451.416 3.813 0 1 JHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cnc3cc(Br)ccn23)N1 962715839 PMUWVWLBGUERGL-XJKSGUPXSA-N 458.209 3.943 0 1 JHAF Cn1cc(-c2ccc3nc(NC(=O)c4ccc(-n5cccn5)nc4)cn3n2)c(-c2ccc(F)cc2)n1 1772584125 PQZUFAFGEDRZOY-UHFFFAOYSA-N 479.479 3.769 0 1 JHAF O=C(N[C@H]1CC(F)(F)C[C@H]1Nc1ccc(C(F)(F)F)cn1)c1ccccc1-n1nccn1 1772588778 KDDGILRGTBBNDE-CABCVRRESA-N 452.387 3.689 0 1 JHAF C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1 1857610425 DBPVSOIMENTEEP-MRXNPFEDSA-N 499.564 3.888 0 1 JHAF CCCSc1nc(NCCNC(=S)Nc2cccnc2)c2nnn(Cc3ccccc3)c2n1 1857753473 MYYGZUDUCDYTMM-UHFFFAOYSA-N 479.639 3.565 0 1 JHAF 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 2356319602 QPYPEYKQWAVONX-QRTXSKAQSA-N 463.622 3.956 0 1 JHAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763201 ODLHWLQWCWFDKL-GGAORHGYSA-N 456.583 3.713 0 1 JHAF CCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4041490 SJQYDNHYSAMMPU-IRLDBZIGSA-N 455.555 3.787 0 1 JHAF C[C@H](NCCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 13518577 CVEMWPNQHFKFCM-RBISFHTESA-N 482.628 3.775 0 1 JHAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 16043124 CQBCGGRXHZSKFL-AJTFRIOCSA-N 465.509 3.782 0 1 JHAF biogenic O=C(N[C@H](CN1CCCC1)c1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 45300722 DCWFFAOCHUXWAD-PKTZIBPZSA-N 476.042 3.837 0 1 JHAF COc1cccc(CNC(=O)[C@H](C)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC 82082910 PACIQLSSNWWVGT-ZDUSSCGKSA-N 459.955 3.915 0 1 JHAF COc1cc(N2CCN(C(=O)Cn3nc(Br)c(Cl)c3C)CC2)ccc1Cl 95581493 RCWPUZCODLWDRP-UHFFFAOYSA-N 462.175 3.618 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)c1ccncc1 95678854 VHVNEVJWYRMESY-ISCCLHIJSA-N 487.600 3.879 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C)C[C@H]1C 95688439 GLKVRACLSULUNI-SAHWJRBASA-N 457.546 3.514 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95689197 LJEPJNUBINCHMU-GAKIBJFNSA-N 471.573 3.790 0 1 JHAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO 95907720 NZLQXMVOBBVVSF-NOOIUNMQSA-N 495.620 3.597 0 1 JHAF COc1ncccc1-c1cnc(N2CCC(CO)CC2)nc1OC1CN(c2ccc3ccccc3n2)C1 96168844 RLMWPIZMMMUVAL-UHFFFAOYSA-N 498.587 3.572 0 1 JHAF C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCCC5)cc4)nc32)c1 96933669 HKNZEEWNPHTWIR-UHFFFAOYSA-N 453.506 3.644 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)CNC(=O)OCc2ccccc2)C1 104534871 FPIQEGYGIRPLIO-IGKWTDBASA-N 499.583 3.716 0 1 JHAF CC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C 114182246 ATDCLWNGGCWCLO-ROUUACIJSA-N 454.550 3.530 0 1 JHAF Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2ccc(Cl)cc12 137556196 JVVLLTCDDIGBNZ-UHFFFAOYSA-N 450.934 3.664 0 1 JHAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCCCC2)C(N)=N1 169335919 QTKARDGAUMDUCL-NRFANRHFSA-N 478.977 3.830 0 1 JHAF CC[Si](CC)(c1ccc(NC[C@@H](O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 170184510 FFSVQDBMTFYZIA-OAQYLSRUSA-N 471.714 3.665 0 1 JHAF COc1cc(C2=C(c3cn(CCN4CCCCC4)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC 198428239 LYBCHSOUQDXNGT-UHFFFAOYSA-N 489.572 3.720 0 1 JHAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CCNC(=O)c3ccccc3)cc2F)cn1 224746673 ZHGBDQYOKGWGBK-UHFFFAOYSA-N 476.533 3.736 0 1 JHAF Cn1cnc(S(=O)(=O)N2C[C@H](CNc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1 225895066 ZIWBCNQHYZNYNI-OXJNMPFZSA-N 498.502 3.974 0 1 JHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](C)c4ccc(S(C)(=O)=O)cc4)ncc23)ccn1 261078670 BILQFAQCNWCZIX-AWEZNQCLSA-N 450.524 3.615 0 1 JHAF CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCC[C@H]1C(=O)O 261153441 PJQIIQDUTSQWIS-KRWDZBQOSA-N 489.569 3.815 0 1 JHAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 261181562 WFTIMJFBFXGYJJ-CSCWZEDUSA-N 473.539 3.661 0 1 JHAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@@H]3C(=O)NC[C@H](C)O)ccc2c1 299879888 LKGASCQFZVGHSK-IHKGIWLBSA-N 490.600 3.635 0 1 JHAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3C=C12 504651101 ZGWLOBCQHKCSSG-BEPULHBCSA-N 450.579 3.767 0 1 JHAF biogenic CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(CO)cc5)nc4c3)cc2)CC1 586895624 QECVLSYPHOVFFO-UHFFFAOYSA-N 469.589 3.764 0 1 JHAF COC(=O)c1ccc(Oc2ccc3nc(COc4ccc(S(=O)(=O)N(C)C)cc4)[nH]c3c2)cc1 586931842 LYBMNJCGEDPPNJ-UHFFFAOYSA-N 481.530 3.971 0 1 JHAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1)C(C)C 586933284 OTKHQGBDEIVADM-OAQYLSRUSA-N 494.639 3.789 0 1 JHAF CNS(=O)(=O)N1CCC(c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)CC1 586955192 VFSHOCQUOLNJLY-UHFFFAOYSA-N 479.400 3.548 0 1 JHAF Cc1ccc(S(=O)(=O)NNC2=CCc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C2)cc1 586992922 BBJVBYGGAKDEJO-UHFFFAOYSA-N 483.549 3.926 0 1 JHAF COC(=O)c1nnn(Cc2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)c1C(=O)OC 587362026 APMPMCHQULBWIM-UHFFFAOYSA-N 472.457 3.870 0 1 JHAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)CC2=O 587483920 GNDXYDYCYFHZFH-LJQANCHMSA-N 454.342 3.635 0 1 JHAF O=C1C[C@H]2[C@H](C[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)O1 587612035 TVAHZWIWTYZHPT-JVFPGMGUSA-N 486.476 3.900 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3CCCS3(=O)=O)cc2)N1 587843287 IDWFEFXZYAYIPM-ZUOKHONESA-N 453.377 3.926 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCSCC3)nc3ccccn3c2=O)N1 587858052 XNTQULMHPCFFQZ-RBZFPXEDSA-N 489.414 3.773 0 1 JHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)/C=C1\NC(=O)c2c(sc(C)c2C)N1 587869540 LYFNLTUDLVOUPA-VGOFMYFVSA-N 463.441 3.988 0 1 JHAF Cn1cc(C(=O)Oc2ccc([C@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)cc2)cn1 963168094 FTBJSCWTYCAXNC-RTBURBONSA-N 479.842 4.000 0 1 JHAF CCOC(=O)CCC[C@]1(c2ccc(OC)cc2OC)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963216942 ASNCCOFGHFPZMK-WNCULLNHSA-N 478.545 3.828 0 1 JHAF Cc1cc2c(cc1O)[C@]1(C=C(N3CCOCC3)Oc3c(-c4ccccc4)cccc31)N[C@H](C(=O)O)C2 963528014 RRNSAPGYORIVNG-PWUYWRBVSA-N 484.552 3.776 0 1 JHAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ncccn4)CC3)cc2)[C@@H](N(C)C)C1 1772605519 KYPOWZHVHUPAKR-VPUSJEBWSA-N 474.628 3.780 0 1 JHAF O=C1S/C(=C\c2ccc(OC[C@@H](O)CNCc3ccccn3)cc2)C(=O)N1Cc1ccccc1 1857748757 ORKGDMCWZPSGQK-XYUXXQEKSA-N 475.570 3.848 0 1 JHAF CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)C=Cc2ccccc2)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356337267 WVYPBVOSAZSUAV-GIIILEAUSA-N 489.616 3.920 0 1 JHAF CCCCN(C)CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1 13130891 DFJXJRNQGGKPEZ-UHFFFAOYSA-N 465.704 3.935 0 3 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(OC)cc3)cc1)N[C@@]2(CC(C)C)C(=O)OC 36386445 CJNQTWVYZFGCOV-DVAKJLRASA-N 464.562 3.586 0 3 JHAF COc1ccc(-n2nnnc2[C@H](CCSC)N2CCN(C/C=C/c3ccccc3)CC2)cc1 95570073 ZJAPSSQUGOUOSJ-OKHPUOTASA-N 464.639 3.796 0 3 JHAF NCCc1ccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 13588649 JFFLEUYUTKHSNP-AREMUKBSSA-N 484.600 3.604 0 1 JHAF CCCc1nc(-n2ccc(C(=O)O)c2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832369 IDKHOMICJTUNEW-UHFFFAOYSA-N 497.515 3.918 0 1 JHAF COc1ccc([C@H](CC(=O)O)N2CCc3cc(OCc4ccc(C(=N)N)cc4)ccc3C2=O)cc1 26506992 UMCXVXKMMRHSOF-DEOSSOPVSA-N 473.529 3.773 0 1 JHAF CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1 34800956 HXGXZOPMFRVLIW-KJXAQDMKSA-N 481.685 3.935 0 1 JHAF COCCN(C(=O)COc1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@H]1N(C)C 40865728 URNXZPMTXANSSI-PXDATVDWSA-N 477.001 3.829 0 1 JHAF O=C(COc1cccc2[nH]c(=S)[nH]c12)N1CCN(c2cccc3[nH]c(C(F)(F)F)nc23)CC1 40891865 JDNYPSCCNDUGNS-UHFFFAOYSA-N 476.484 3.848 0 1 JHAF COc1ccc(CNC(=O)[C@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2Cc2ccccn2)cc1 65301705 GQWNSSDCFVFOLE-SANMLTNESA-N 487.585 3.746 0 1 JHAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c1C 71294475 CXEXMSKREPBSRD-XLNRJJMWSA-N 483.632 3.681 0 1 JHAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)N4CCNCC4)C3)co2)cc1 82069455 KQXOJOJAVWAOGF-OAQYLSRUSA-N 468.598 3.585 0 1 JHAF CCCC(=O)O[C@]1(C)CC[C@H](O)[C@@H](C)C[C@H]2O[C@@H]1[C@H]1[C@@H]2[C@](C)(OC(C)=O)C[C@@H](O)[C@@H]1C(C)C 82151141 XMTWDPQSMKSSKQ-JXJNOMHZSA-N 468.631 3.628 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)Cc2ccccc2OC)C1 82199445 MIMGPCMJZGEFFE-LOSJGSFVSA-N 482.621 3.782 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NC(=O)C3CCCCC3)cc2CC1=O 95755208 OICFVEIUUNSOQD-GOHWNWGWSA-N 485.669 3.696 0 1 JHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(C(=O)Nc2ccccc2F)CC1 95864833 FFFJFNZNKDQNHE-FQEVSTJZSA-N 452.530 3.528 0 1 JHAF C[C@@]12C[C@H](NC(=O)N1c1ccc(C(=O)N3CCN(c4ccccn4)CC3)cc1)c1ccccc1O2 101415814 FQTXMIQZOZAOMM-WXVAWEFUSA-N 469.545 3.814 0 1 JHAF O=c1c(NC/C=C\COc2csc(CN3CCCCC3)c2)c(NCC(F)(F)C(F)(F)F)c1=O 101470910 DZRZWCKWZSSNEQ-DJWKRKHSSA-N 493.498 3.987 0 1 JHAF COCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c3ccccc3nc-2c1O 101802586 RLOAOKBVDOVRAO-UHFFFAOYSA-N 465.535 3.577 0 1 JHAF O=C1N(c2ccccc2)c2ncn(CN3CCCCC3)c(=O)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103201358 NXBUYBVPIBYYQE-ISKFKSNPSA-N 476.625 3.950 0 1 JHAF O=C(NCc1cc(Cl)nc(Cl)c1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168579757 YGNXMRMMSFCQLY-GMQQQROESA-N 491.463 3.825 0 1 JHAF NCCCOc1ccc(C[C@H](N=O)C(=O)NCCc2c[nH]c3ccccc23)cc1Br 169719373 BRQOBFLCNAJIGQ-FQEVSTJZSA-N 473.371 3.694 0 1 JHAF [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1S(=O)(=O)CCO 201776558 FJWPRFVGLDZNJR-HXUWFJFHSA-N 490.463 3.765 0 1 JHAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1ccccc1C(=O)N(C)C 261172279 TYIVMFZTJISTQJ-NRFANRHFSA-N 461.518 3.713 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1 299887711 ZHIBPTGEUFBOTP-QRICJDHISA-N 458.942 3.869 0 1 JHAF COc1ccc(COc2cc(F)c(Cn3cnc4cc(N5CCN(C)CC5)ccc43)cc2OC)cn1 473215178 BKZUKTAHVHZYFR-UHFFFAOYSA-N 491.567 3.967 0 1 JHAF Cc1nn(CCC(=O)N2CCOCC2)c(C)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586986937 HRAVROZLQXEZTA-UHFFFAOYSA-N 482.540 3.881 0 1 JHAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(S(=O)(=O)N(C)C)cc3[nH]1)N2 587032473 TXCJNFRABZBQPT-RGZVIEDOSA-N 477.637 3.940 0 1 JHAF O=C(O)c1cc(Br)cc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12 587119350 WLVNDZVRSKQADV-UHFFFAOYSA-N 456.178 3.942 0 1 JHAF COC(=O)c1ccnc2[nH]c([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc12 587141909 YZTYVUNLFHNCLS-OAHLLOKOSA-N 454.911 3.603 0 1 JHAF CC(C)[C@@H](c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1)N(C)C 587198192 AYRMICRPMWYKCB-VWLOTQADSA-N 462.642 3.864 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587396481 SSTUDUZEXUWIQU-DFBJGRDBSA-N 452.507 3.503 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572632 SWXXTRONXGFDIG-OFVILXPXSA-N 450.418 3.911 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)CCC(=O)O)(c2ccc(F)cc2F)N1 587725453 PXHJIPXPWDAXNY-MQJDWESPSA-N 485.300 3.625 0 1 JHAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)C[S@@](=O)c2ccc(Cl)cc2)CC1 621432708 FHXGJANVYMEGNV-YFWNDERMSA-N 483.417 3.724 0 1 JHAF COc1ccc2c(c1OC)[C@H](c1ccc(OCCC(=O)O)cc1)N(C(=O)c1ccccc1N)CC2 963134448 CGNOJGKCJZWIOQ-VWLOTQADSA-N 476.529 3.927 0 1 JHAF CCCCC[C@]1(CC[C@H]2C(=O)C[C@H](O)[C@@H]2CCC(=O)O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963216990 AVQCMIIJDFKGIG-SMICBAPUSA-N 496.604 3.820 0 1 JHAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@](C)(CO)c1cccc(C(=O)O)c1 1772584197 WVOWROVGYUTFPL-SANMLTNESA-N 465.550 3.938 0 1 JHAF CN[C@@H](C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772588415 OHXWQHZHQZPUCS-AWEZNQCLSA-N 477.956 3.860 0 1 JHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN2C(=O)OC[C@@H]2C1 1772611363 TTZXDLQCUFCAMB-HNNXBMFYSA-N 458.396 3.718 0 1 JHAF O=C(N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]2C1)c1cccnc1 2356846984 OSLBXKDJQRYCFR-URXFXBBRSA-N 452.514 3.607 0 1 JHAF COc1ccc([C@@H]2[C@H](C(=O)NCc3ccco3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC 3621632 OTSSFAVOZUCAPE-DNQXCXABSA-N 480.517 3.541 0 1 JHAF CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)cc2)CC1 13487637 STGHZZUKURHQKO-UHFFFAOYSA-N 493.633 3.930 0 1 JHAF CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 13646399 FGBRLIYQKRWOSO-UHFFFAOYSA-N 453.543 3.599 0 1 JHAF in-vitro CCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O 16612910 PWJMRFUBLOZKGM-UHFFFAOYSA-N 490.648 3.791 0 1 JHAF COc1ccc(S(=O)(=O)N[C@@H](CN[C@H](C)c2cccc(OC)c2)Cc2ccccc2)cc1 26148942 PLYWZGRFLDDWRF-DENIHFKCSA-N 454.592 3.944 0 1 JHAF COC(=O)CCC(=O)Nc1ccc(NC(=O)CCC(=O)OC)c(OCc2ccc3ccccc3n2)c1 29222647 ZWHMGTPGMVVTFZ-UHFFFAOYSA-N 493.516 3.597 0 1 JHAF C[C@H](C(=O)NCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 35050539 PQSUWWSONOKPIN-SEKVUSKUSA-N 460.659 3.871 0 1 JHAF S=C(NCc1ccco1)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1 43527163 POVPVQWNPXZJOP-DSNGMDLFSA-N 466.695 3.909 0 1 JHAF biogenic O=C(N[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1)c1ccccc1 68246388 GZFVQGFIGHCQRY-CTNGQTDRSA-N 461.484 3.746 0 1 JHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4ccccc4N(C)C)ccc3nc2-1 71319342 JRBYITKQBSUQST-NDEPHWFRSA-N 467.525 3.813 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82199323 XWAZGCADKAFJIE-UCGXPXSYSA-N 493.604 3.616 0 1 JHAF C[S@@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12 95595025 ZOHCTKDFWBPLPP-XIFFEERXSA-N 465.575 3.522 0 1 JHAF O=C(O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95599391 RRHNJWQDAKAZMZ-LBLLVPRASA-N 466.412 3.819 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888083 QDSIQZBQUFCWNR-BGWNEDDSSA-N 494.592 3.936 0 1 JHAF O=C(C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95905387 AMSDDGJTSNTYIX-UODIDJSMSA-N 490.531 3.739 0 1 JHAF CCOC(=O)Cn1cnc2c(OC)ccc(-c3ocnc3-c3cc(OC)c(OC)c(OC)c3)c21 96931677 KZGVYSBGLMDYFN-UHFFFAOYSA-N 467.478 3.956 0 1 JHAF Cn1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(OCc2cccc(C(F)(F)F)c2)n1 103279286 PVCFILLZACVZIG-UHFFFAOYSA-N 453.442 3.674 0 1 JHAF COc1ccc(CN(Cc2ccc(F)c(OC)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115731204 NFUHADOILDJEGX-UHFFFAOYSA-N 459.495 3.932 0 1 JHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cc(F)c(C#N)c(F)c1 146053343 KENZGUYIOXXNJQ-VBKZILBWSA-N 456.493 3.674 0 1 JHAF CCOCCOc1nc(C(C)(C)C)ccc1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 147176939 KNVXIJCGLTZOLE-MRXNPFEDSA-N 495.617 3.725 0 1 JHAF COCCN(C)c1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)n[nH]4)ccc3C)c2n1 148310987 JNAVYXUOPMJFOU-UHFFFAOYSA-N 489.584 3.827 0 1 JHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OCC6(C)COC6)cc5[nH]4)c3N)ccc2[nH]1 150056269 KTMMZCLUGNPLAT-UHFFFAOYSA-N 456.506 3.767 0 1 JHAF Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(OC[C@@H](C)F)CC1 169250373 NRHBSXLQBRXWHB-MRXNPFEDSA-N 470.545 3.517 0 1 JHAF O=C(COc1ccc(I)cc1)COc1ccc(I)cc1 169347650 NUCMQUVHGPEHLB-UHFFFAOYSA-N 494.066 3.923 0 1 JHAF O=C(Nc1nc2cc(F)ccc2s1)N1CCC(c2ncc(C[C@@H](O)CO)cc2Cl)CC1 169710884 DTLXVRAZXBRXNZ-OAHLLOKOSA-N 464.950 3.791 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5cnc6cccnc65)C4)cc23)ccn1 200827562 PZHFNBGCICDCGG-NFQMXDRXSA-N 481.560 3.782 0 1 JHAF CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccc(F)cc4)c3cn2)[C@H](c2ccccc2)C12COC2 261171188 SYNFVLAMHNYLTQ-GGAORHGYSA-N 472.524 3.752 0 1 JHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H](O)C(F)(F)F 261173034 UEOLBOREQLRPTL-QLVMHMETSA-N 456.505 3.583 0 1 JHAF CCOC(=O)c1cn2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2n1 299858477 SHXMBGLFMIBTOM-HXUWFJFHSA-N 475.505 3.694 0 1 JHAF CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CC1 503983724 PXSKUBSCMWNIPS-IOBSORRCSA-N 489.660 3.984 0 1 JHAF biogenic CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)cccc12 586942492 WMBHIEGOBYPMQQ-UHFFFAOYSA-N 460.462 3.582 0 1 JHAF O=S(=O)(NCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2 586942550 XAJCRACBTLMKNB-UHFFFAOYSA-N 492.273 3.594 0 1 JHAF CCCCOc1cc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cc1Br 586958592 JUWHMKNAEUHHMW-IBGZPJMESA-N 468.373 3.973 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc([C@H](N)Cc3cccc(Br)c3)[nH]c2c1 586985107 ZEZZFNAFFYSKPF-MRXNPFEDSA-N 451.390 3.646 0 1 JHAF O=S(=O)(O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587156913 BRCDDHUZJYYVBX-UHFFFAOYSA-N 467.276 3.546 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(I)ccc3Cl)[nH]c12 587183289 WTHFCTSADQNTCH-UHFFFAOYSA-N 461.712 3.738 0 1 JHAF CN(C)c1ncccc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587196507 YFTUTKRFEFVOAM-UHFFFAOYSA-N 480.511 3.614 0 1 JHAF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CCN1CCOCC1 587748657 AWOCESVKOYZMFW-RCDICMHDSA-N 450.396 3.962 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CCCN(C(=O)CNC(=O)OC(C)(C)C)C2)N1 587762846 UVLPSAFSOBFXEG-LAPQFRIASA-N 484.410 3.927 0 1 JHAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587772242 ZCBJKHPBUBBFAZ-OECQAKIHSA-N 489.385 3.930 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)N2CCCC2)cn1 587863342 GPNSGJHECYPCTK-UHFFFAOYSA-N 452.458 3.746 0 1 JHAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3cccc(C(F)(F)F)c3)C2)nnc1-c1cnccn1 653738953 AENHFZZMNBETCL-OXQOHEQNSA-N 489.571 3.984 0 1 JHAF COc1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(OCC(=O)O)c1 963179418 KMDWLPXVGZFABM-UZLBHIALSA-N 473.831 3.693 0 1 JHAF CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2[C@@H]1C 1772581433 DEVKCOJYOBVAJW-ZDUSSCGKSA-N 481.494 3.945 0 1 JHAF COc1cc(CCn2cnc3sc4c(c3c2=O)CC[C@H](N2CCSC2)C4)cc(OC)c1 1857607535 GEOYUYBTJRDKQT-INIZCTEOSA-N 457.621 3.582 0 1 JHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cc(C)[nH]n4)ccc3s1)CCNC2 1857618211 VQZQKAAAFPNYKH-UHFFFAOYSA-N 496.662 3.934 0 1 JHAF O=C(NC[C@H](Cc1ccccc1)N1CC[C@@](O)(C(F)(F)F)C1)C1(c2ccc(F)cc2)CCC1 1857644397 WSJNOMFLZGTWKZ-URXFXBBRSA-N 464.503 3.974 0 1 JHAF CNc1[nH]c(=N[C@H]2[C@H]3CC[C@@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1 1857648240 HHXRPRGSDLJKSA-FEJSZKPUSA-N 488.615 3.934 0 1 JHAF Cc1c(-c2ccnn2C)nnc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1C 1857751490 VINIPHTVJWOIAB-UHFFFAOYSA-N 462.451 3.614 0 1 JHAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CC4(CCC4)C3)cc2)cc1 1857770750 SLDVOINBPKMOPL-UHFFFAOYSA-N 468.619 3.952 0 1 JHAF CC(C)CC(=O)O[C@@H]1[C@H](O)C(C)(C)[C@@H]2CCC3=C(CC[C@]4(C)[C@H]([C@H](C)O)C[C@H](O)[C@]34C)[C@]2(C)[C@H]1O 2356410523 NAWICOZJQOPHPP-GUBAXQSQSA-N 492.697 3.987 0 1 JHAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCC2)[C@H]1c1c[nH]c2ccccc12 3957823 XNKBTTRVIUAKCQ-CLJLJLNGSA-N 474.605 3.697 0 3 JHAF CC(C)(C)c1ccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)Cc5cccs5)C4)nc2-3)cc1 103970682 WTPZYNMFISHILQ-SFHVURJKSA-N 490.633 3.822 0 3 JHAF CC(=O)N1CCc2c1cccc2S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc1ccc(Cl)cc1 206492644 ZWEHRNZUDDRROG-LJQANCHMSA-N 463.987 3.581 0 3 JHAF O=C(O)CCc1ccccc1C[C@H]1OCO[C@@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1 3790822 MWQOKLJIUWWZJC-GGAORHGYSA-N 484.936 3.974 0 1 JHAF COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc1O 15266097 OFJNYUNWWLLTKC-UHFFFAOYSA-N 482.441 3.659 0 1 JHAF biogenic COCC(=O)Nc1ccc(-c2nc3c(N4C[C@@H]5[C@H](CCN5Cc5ccccc5)C4)ncnc3o2)cc1 28022151 QARNNIAFWNNLSR-IFMALSPDSA-N 484.560 3.580 0 1 JHAF COc1ccc(OC)c(S(=O)(=O)n2c3c(c4cc(OC)ccc42)[C@@H](CN(C)C)CCC3)c1 28095853 FMMHFIJNISTTOF-MRXNPFEDSA-N 458.580 3.886 0 1 JHAF CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 28641956 RIYNSFXCOQXROS-UHFFFAOYSA-N 462.393 3.897 0 1 JHAF C=CCNC(=O)NC[C@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2ccccc2Br)nc(C)n1 43528138 DUNNNMLCWJGSCI-LMMKCTJWSA-N 470.415 3.878 0 1 JHAF biogenic CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)CN1CCCN(c2ncccn2)CC1 45358179 HCLCPEQNORBHIY-SFHVURJKSA-N 466.561 3.554 0 1 JHAF COc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)C(C)C)cc1 66123143 BOPDBRKZUCSMFC-UHFFFAOYSA-N 495.645 3.814 0 1 JHAF CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)Nc2nc(-c3ccc(O)cc3)cs2)CC1 82194072 RJWYJTCCTRHEHB-SFHVURJKSA-N 478.640 3.786 0 1 JHAF CC[C@@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82213057 WJWLJKOFYYBNJM-MRXNPFEDSA-N 488.375 3.536 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95699474 MEUACUQBRHTNBO-RHGYRFJNSA-N 498.599 3.692 0 1 JHAF COc1ccccc1CN(C)C(=O)c1cc(-c2nnc(O)n2-c2ccccc2C)c(O)cc1O 114306130 FQIPFGKRHOOTMF-UHFFFAOYSA-N 460.490 3.640 0 1 JHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(Nc4cccnc4)nc3n2)cc1CO 139009694 AYYDDQQSFKKJPC-INIZCTEOSA-N 458.522 3.556 0 1 JHAF Cc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(=O)O)cn3)[C@H](C)C2)c1C 146099710 RUOYEUMJKZIONP-CYBMUJFWSA-N 472.471 3.983 0 1 JHAF CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(C5=CC[C@@H]6OCCO[C@@H]6C5)ccc4c3=O)cn2)C1 169354713 MXYLYLDLHACXFI-LJGDZFJRSA-N 473.573 3.957 0 1 JHAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cc1 586939878 STNNNUQJXBZGAR-LLVKDONJSA-N 461.487 3.600 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)O2 587409439 UJWNUDDYXFBUHI-VWLOTQADSA-N 461.426 3.581 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(O)c(I)c1 587571977 SXOAVUFKOLMAEF-CRAIPNDOSA-N 461.211 3.800 0 1 JHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCN1CCN(C)CC1 587597596 VUVULDGKJLKQEE-NAKRPHOHSA-N 490.556 3.730 0 1 JHAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccc1OCC(=O)Nc1cccc(C)c1 962901775 SUQCOHOENMDVHF-NBGIEHNGSA-N 464.493 3.849 0 1 JHAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)c2ccccc2C(=O)c2c(N)c(Cl)c(Cl)c(N)c21 962925435 MSWXUARILCPMMA-VWLOTQADSA-N 481.383 3.842 0 1 JHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](CS(=O)(=O)c2ccccc2)(c2ccccc2)N1 963229427 KWBHYHPEYPQHOS-AZGAKELHSA-N 458.539 3.551 0 1 JHAF O=C(NCc1c[nH]c2ccccc12)c1cc(I)c(I)[nH]1 1857535287 JQWNJAGCWKQJSW-UHFFFAOYSA-N 491.070 3.635 0 1 JHAF O=S(=O)(c1ccc2c(c1)c(=Nc1ccc(F)c(C(F)(F)F)c1)[nH]n2C1CC1)N1CCOCC1 1911580724 GDPOXUSTZHDERV-UHFFFAOYSA-N 484.475 3.716 0 1 JHAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@H](O)[C@H](O)[C@H](O)C[C@@H](O)C=CC=CC(C)=C1 2356715688 OXBKRYKWMRJSMZ-OXXFDUNKSA-N 483.649 3.594 0 1 JHAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1 61907491 YIFPTUBUEZBTJW-OAQYLSRUSA-N 455.020 3.637 0 3 JHAF CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 3834181 HEMMOZDTACJPMR-QHCPKHFHSA-N 486.682 3.976 0 1 JHAF COCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832277 CQVYWHLMVCYJCP-UHFFFAOYSA-N 454.490 3.819 0 1 JHAF COc1ccc(-c2ccc3c(c2)CN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1 13915093 CGEAURAKLLDRQE-UIOOFZCWSA-N 474.557 3.593 0 1 JHAF CC(=O)OC[C@]12[C@@H](CCC[C@@]1(O)CCl)[C@@](C)(CCC1=CC(=O)OC1)[C@@H](C)C[C@H]2OC(C)=O 14924554 LUBDISRPOXFANL-KEOQVHLVSA-N 470.990 3.547 0 1 JHAF biogenic COc1ccc(C[C@H](COC(C)=O)[C@H](COC(C)=O)Cc2cc(OC)c(O)c(OC)c2)cc1OC 15271954 JSFBCUIUOOCNBJ-RTWAWAEBSA-N 490.549 3.570 0 1 JHAF biogenic CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@](C)(O)CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O 15295075 XXVWUXWNPOXVQB-ZFSLZHKLSA-N 460.567 3.897 0 1 JHAF in-vitro C[C@H](C(=O)O)[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C 27309597 VDGFGTUZLCJHTH-LZQWRSJTSA-N 473.635 3.655 0 1 JHAF Nc1ccc(C[C@H](C(=O)O)c2cn(CCC3CCN(C(=O)CCc4ccccc4)CC3)cn2)cn1 38255980 XYEGDLRCNCXMHF-QHCPKHFHSA-N 475.593 3.533 0 1 JHAF C[C@@H]1CCCCN1CCCNc1ncc(C(=O)NCCc2ccccc2)c(NC[C@@H]2CCCO2)n1 45320135 FCEOOKKZILVMGX-GGAORHGYSA-N 480.657 3.716 0 1 JHAF CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccnc3)c2)o1)C1CCCCC1 58583494 VFNUDCNRXNRCQE-XMMPIXPASA-N 474.561 3.696 0 1 JHAF c1ccc(Cn2nnnc2[C@@H](c2ccc(Oc3ncccn3)cc2)N2CCCN(C3CCC3)CC2)cc1 62225158 ACYKVZCVPYZMEC-AREMUKBSSA-N 496.619 3.953 0 1 JHAF CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(C)cc4)CC3)[C@@H](C)C2)c(Cl)c1 66076682 HTTGJATUZKILNI-IBGZPJMESA-N 456.034 3.578 0 1 JHAF Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4cccc(Cl)c4)c3C)CC2)c1C 72106425 ZJVFXJSLIZZERT-XMMPIXPASA-N 496.055 3.672 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccn1)CC31CCN(C(=O)CC2CC2)CC1 95868510 OXWYIIKHMRSSAD-DEOSSOPVSA-N 474.605 3.781 0 1 JHAF COc1cc(C(=O)N[C@H]2CCCN(C(=O)NCc3ccc(C)cc3)C2)ccc1-n1cnc(C)c1 103225436 OAAPSYOGQJQMJC-QFIPXVFZSA-N 461.566 3.602 0 1 JHAF Cc1c(N2CCC[C@@H](C)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 116976738 GNGMWMWMWASHSF-HXOBKFHXSA-N 468.548 3.581 0 1 JHAF CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(CO)cc23)c1 146759568 BNJQSKABORNTNE-UHFFFAOYSA-N 489.500 3.858 0 1 JHAF NC(=O)c1nn(-c2cccc(O)c2)c2c1CCc1ccc(NC(=O)c3cc(N)ccc3Cl)cc1-2 148235984 RYJFDJYAJMRYNB-UHFFFAOYSA-N 473.920 3.930 0 1 JHAF NC(=O)n1cc(NC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 148336903 UGKHRGQDGMSGON-UVIMBBFXSA-N 487.438 3.958 0 1 JHAF CN(c1ccc(Br)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)nn2)c1 169311685 DPUPCJYYBZULEF-UHFFFAOYSA-N 481.759 3.970 0 1 JHAF C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 169360581 YMIFNYJAQYOIPZ-FNDDMFJHSA-N 494.607 3.703 0 1 JHAF CC(=O)O[C@@H]1CC(=O)[C@@]2(C)[C@H](CC(=O)[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]423)C1(C)C 299873013 AFBBIVHQSLMMLH-CXDZDPIESA-N 498.572 3.964 0 1 JHAF O=S(=O)(Nc1ccccc1-c1nc2c(Br)ccnc2[nH]1)c1ccc2c(c1)OCCO2 586950395 VGAPXJBBGNKRRO-UHFFFAOYSA-N 487.335 3.959 0 1 JHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(CCO)cc4[nH]3)ccc2s1 587034789 YXAKOSFTTXKFQN-UHFFFAOYSA-N 453.520 3.644 0 1 JHAF O=C(c1ccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587152201 XOARXGPGALXDEI-RUZDIDTESA-N 492.526 3.760 0 1 JHAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(OCc3ccccc3)ccc2[nH]1 587181454 QZQQFYFWRMXKDU-UHFFFAOYSA-N 474.258 3.845 0 1 JHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(I)cnn1[C@@H]1CCCCO1)O2 587385390 CUTLYHUBABUFEM-HOTGVXAUSA-N 453.280 3.784 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557141 LVIWIWFJVKRXQU-YKSBVNFPSA-N 454.381 3.660 0 1 JHAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583106 QGNSOKLLJWRBAX-ADLZZSLISA-N 483.517 3.913 0 1 JHAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587703595 RCACZIVRGSSTLP-FIKIJFGZSA-N 494.748 3.937 0 1 JHAF COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754166 CZGZJRONVWDPHE-NPMABZOXSA-N 473.342 3.990 0 1 JHAF Cc1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(NCCCN3CCOCC3)ccc12 653722426 HRMYECGXSNEINZ-UHFFFAOYSA-N 462.550 3.664 0 1 JHAF CNC(=O)[C@H](C)Oc1ccc(Br)cc1[C@@H]1c2cc(OC)c(OC)cc2C[C@H](C)N1C 962636363 SADFFVCHKGUDMY-OKHZJLECSA-N 477.399 3.945 0 1 JHAF C[C@]1(c2ccccc2NS(=O)(=O)c2ccc(F)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962899176 HKCXAEOXWGKXDT-NZQKXSOJSA-N 458.486 3.628 0 1 JHAF Cc1sc2nc(SC[C@]3(c4cccs4)NCCc4nc5ccccn5c43)n(N)c(=O)c2c1C 962981897 HCXGVZJJIAGCPE-HSZRJFAPSA-N 494.671 3.679 0 1 JHAF CCCC[C@]1(Cc2ccc(OC(C)C)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963213092 GFFUARXMUTXSHG-MCEYFSPLSA-N 450.583 3.583 0 1 JHAF NS(=O)(=O)c1ccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)cc1 1772618572 MLHHQWFBCFDLQU-UHFFFAOYSA-N 464.576 3.507 0 1 JHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2c(C)nn(C)c2C)C4)c1 1772640539 INYRLILDLYQQMS-GOSISDBHSA-N 463.607 3.512 0 1 JHAF COCCS(=O)(=O)N1C[C@H]2CC(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)=C[C@H]2C1 1772646530 CVCMQDMRQOOAHZ-DLBZAZTESA-N 482.581 3.630 0 1 JHAF O=C1NC(=O)/C(=C/c2ccc(OCc3cn(CC(=O)c4ccc(Cl)cc4)nn3)cc2)S1 1857581037 LIBPWQBUQQENPS-OCKHKDLRSA-N 454.895 3.717 0 1 JHAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)c1 61903950 HYUSZONFOUGRKE-AREMUKBSSA-N 480.561 3.840 0 3 JHAF CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(Nc4ccccc4)ncnc32)O1 61926770 JNDOLIVHUWGKPR-FCHUYYIVSA-N 458.522 3.533 0 3 JHAF CCN(CC)CCN1C(=O)C(=O)[C@@H](C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(F)cc1 1843950 HWZHSJQJRANRHN-FGZHOGPDSA-N 466.509 3.874 0 1 JHAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)Cc3cccs3)[C@H]1C(=O)N2 3839523 KNJKXJCYYLCNIT-REWPJTCUSA-N 495.988 3.971 0 1 JHAF biogenic Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N3CCN(C)CC3)c2)c1F 13473994 SYCCFLRCHIVQTH-UHFFFAOYSA-N 481.503 3.924 0 1 JHAF COc1cc2c(cc1Cl)NC(=O)N[C@@H]2CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C 28530525 OUKHLBLXSGFDPK-JLTOFOAXSA-N 460.937 3.787 0 1 JHAF COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N(C(=O)C(=O)N1CCCC1)CC2 29124164 OVSBYQQMCDXSKU-OAQYLSRUSA-N 473.367 3.563 0 1 JHAF CCOC(=O)/C=C1\[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 40487268 MUUOZDFLPXAXOT-NIBJAXCJSA-N 467.529 3.761 0 1 JHAF CN(CC(=O)N1CCN(C(=O)c2ccccc2)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 40979824 LNOZNLGAFQICRV-NRFANRHFSA-N 489.447 3.879 0 1 JHAF COC(=O)[C@@H](NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1)c1ccc(O)cc1 45315660 UAWFUNZRIHDNMS-FQEVSTJZSA-N 453.476 3.521 0 1 JHAF CC(=O)N[C@@H]1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)ns2)C1 66111971 ROUPZODBFCCUFW-QGZVFWFLSA-N 474.030 3.950 0 1 JHAF NC1=N[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12 73294947 MNFPPKGDMSWYSF-QHCPKHFHSA-N 470.430 3.666 0 1 JHAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1cnccn1 82213460 QHDVKHYXDIJBRM-NOZRDPDXSA-N 496.652 3.897 0 1 JHAF CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Br)cc3C2)C1 95594141 MNQOOKMQPFXMOG-KAQSZFGASA-N 477.443 3.676 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1cccnc1 95699633 IHFFRSOEPCPNSF-ZYLNGJIFSA-N 485.650 3.550 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccccc1 95700660 PUDXRUQDXIQXQP-YPCDYVTLSA-N 491.632 3.960 0 1 JHAF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@H]23)cc1 95877137 KAWIPUFCWVTOPB-RGSZASNESA-N 457.574 3.822 0 1 JHAF NC(=O)c1cc(C(=O)NCCN2CCCCC2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1 114602494 RWWFGEAMIGVTLV-UHFFFAOYSA-N 462.525 3.995 0 1 JHAF O=C(O)CCCOc1cc(-c2cnn(CCO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143503200 ZJAMSIRVSOXGBW-JOCHJYFZSA-N 462.424 3.565 0 1 JHAF CCCOc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 144187680 FFVIKEMBZWMABT-UHFFFAOYSA-N 471.565 3.940 0 1 JHAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N)cc1c2[Si](C)(C)C(C)(C)C 195319061 TXNJRXPKGNACMR-MHZLTWQESA-N 491.664 3.767 0 1 JHAF CCOc1c(NCCC2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)c(=O)c1=O 209484958 MTBIZGLMDAESGT-UHFFFAOYSA-N 455.338 3.839 0 1 JHAF Cc1cc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1 210619361 SKLAQDNYYXAFGK-QWDXWUACSA-N 474.609 3.972 0 1 JHAF in-vitro C/C=C(\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@@]12C 257476672 LRRBQWHWKJDDAW-AELHSSDASA-N 492.697 3.700 0 1 JHAF endogenous,in-man CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCOC(C)(C)C4)ncc3Cl)C2)cc1 261092618 DTBDZCMXFNTSGS-OXJNMPFZSA-N 474.005 3.600 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(OC[C@@H]4CC4(F)F)ncc3F)C2)cc1 261162353 RCEHXXKYLGYIBI-QANKJYHBSA-N 450.461 3.505 0 1 JHAF Cc1nn(C(=O)N(C)C)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 261192790 ZUEZEQZVGBUYFN-IBGZPJMESA-N 463.929 3.784 0 1 JHAF COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)[C@H](C)C2)c1 299882155 PGGKKSPMGQOTJE-NYHHIPPXSA-N 454.611 3.731 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C1CN3CCN(C1)CC2(Cc1ccccc1)C3 587586524 COXQEVNWHWPZBD-ZMAYYRHISA-N 468.553 3.583 0 1 JHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601857 VBGFUFIBQVDJDO-GJZUVCINSA-N 462.454 3.780 0 1 JHAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)N[C@@H](C)Cc2ccc(F)c(Br)c21 587718322 NOFKMLJTFPLRFH-UHBVIIIMSA-N 477.346 3.744 0 1 JHAF CC(=O)Nc1cccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)C(C)C)c1 618017025 UHHQASVZGVBNLN-XUZZJYLKSA-N 450.583 3.637 0 1 JHAF COc1cc([C@@H]2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 653782761 SLMRXKYNFFZDRU-SFHVURJKSA-N 473.576 3.777 0 1 JHAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@]1(C)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962637781 PEODNGKUVFVHPH-IRGNBZCZSA-N 456.461 3.655 0 1 JHAF COC(=O)Cn1c(C)c([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c2ccccc21 963134090 CRWBFVONERRIAK-YLJYHZDGSA-N 485.562 3.915 0 1 JHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2cc3cccnc3n2S(=O)(=O)c2ccccc2)N1 963230421 YBEPUNIMZNZVKF-ISKFKSNPSA-N 484.537 3.510 0 1 JHAF Cc1cc2nc(N3CCN(C(=O)C4CCS(=O)(=O)CC4)[C@H](c4ccccc4)C3)[nH]c2cc1Cl 1772629451 ORCJXYLAAUHLHW-QFIPXVFZSA-N 487.025 3.739 0 1 JHAF CN(C)C(=O)CCN=c1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2[nH]1 1857590643 NRDZOWINXSSAGN-UHFFFAOYSA-N 452.933 3.756 0 1 JHAF COc1ccc(N(CCNC(C)=O)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC 1857594941 LOHJCWQNMRJNBR-UHFFFAOYSA-N 454.523 3.680 0 1 JHAF O=C(C1CC1)N1CCC2(CC1)CCN2C(=O)c1cc(Cc2nnc(O)c3ccccc23)ccc1F 1857758661 DKBLNSZELYFMFX-UHFFFAOYSA-N 474.536 3.682 0 1 JHAF C[C@]12CC[C@H]3O[C@@H](CNC(=O)C4CCCC4)OC[C@]3(C)[C@H]1CC[C@H](O)[C@H]2CC(=O)N1CCCCC1 2356311943 YMPBHZOAOOZHKY-YFNMKPAXSA-N 490.685 3.630 0 1 JHAF COc1ccc(C=CC(=O)N2CCCCNCCCN[C@@H](c3ccccc3)CC(=O)NCCC2)cc1 2356389497 XHTALCPRDZVQLY-HHHXNRCGSA-N 492.664 3.538 0 1 JHAF CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@H]1CCCCCCC(=O)NCCN1CCOCC1 2356445257 ZVUHWOSJRCZGGC-HJOGWXRNSA-N 450.664 3.868 0 1 JHAF COCCCC(=O)O[C@H](CCc1ccc(O)c(OC)c1)C[C@H](CCC[C@H](C)O)OC(C)=O 2356736731 LDNGGYVXNMZIEY-DZFGPLHGSA-N 454.560 3.545 0 1 JHAF Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1 4035774 QDFIYGXGGRPMNS-ZHACJKMWSA-N 469.563 3.806 0 3 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)NC[C@@H]1C 95665117 KJNJKXAQFIYZGQ-AYSMAOOMSA-N 476.524 3.702 0 3 JHAF CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCCOC)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2131694 CEFJHWYCWVDKTC-PIIWDFAUSA-N 491.588 3.643 0 1 JHAF biogenic C[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)[C@H](CO)c1ccc(F)c(F)c1 3965252 KPYOICRZEUJJMS-UHUZZHMISA-N 477.511 3.633 0 1 JHAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4296763 XYCOTYKVVYAMRV-KAQDMCDHSA-N 468.550 3.614 0 1 JHAF CCOc1ccc(N(CC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)S(=O)(=O)c2c(C)noc2C)cc1 6577223 PTTIJCQFKXSLLL-QYWGDWMGSA-N 463.600 3.826 0 1 JHAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3CCc3ccccc32)CC1 13766199 YFANKMUKNLRNPB-ONHYFPECSA-N 459.634 3.932 0 1 JHAF CN1CCC[C@@H]1CNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1 28256139 FUSDORYVCFKZKX-AREMUKBSSA-N 450.671 3.675 0 1 JHAF CCN1C(=O)c2nc(Br)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12 28524986 JZSDTKDKNKBXAK-GOSISDBHSA-N 464.367 3.957 0 1 JHAF CNC(=N)c1cc(C)c2nc(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1 28703717 WGPYWDLNUPWWNN-SFHVURJKSA-N 450.930 3.570 0 1 JHAF CCOc1ccc(CN2CCc3nc(N4CCN(c5ccccc5OC)CC4)ncc3C2)cc1OC 34870518 CQLBPEDEGXXAED-UHFFFAOYSA-N 489.620 3.777 0 1 JHAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccc(NC(=O)CN)c3)nc21 58592300 SPKNCJPWJKOEQD-UHFFFAOYSA-N 483.359 3.812 0 1 JHAF CC[C@@H](C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 71418541 KNVGLHUWSORNBW-HXOBKFHXSA-N 475.584 3.704 0 1 JHAF COc1ccccc1CCNC(=O)c1cnc(NCC2CC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144681 MPCACIAHQNLCCV-UHFFFAOYSA-N 492.576 3.972 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 82196619 XSOFRJSLFCUJMD-WXGNNBKNSA-N 480.605 3.905 0 1 JHAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)cc1 82213700 VPCFWGNGRQHATJ-AFXVXQJMSA-N 468.594 3.797 0 1 JHAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82218621 QEEUOLOLRMBWNK-COFKYPDJSA-N 472.585 3.579 0 1 JHAF Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cccc(CN(C)C)c5)nc34)CC2)no1 95558439 RTQTUVNKWOOFQL-UHFFFAOYSA-N 465.989 3.959 0 1 JHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@@H]1C 95679749 BTAOTOCUULXROM-CEYNDMKZSA-N 493.604 3.682 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(Cc2cccnc2)CC1 95864731 JFPSWECIWHCVND-RUZDIDTESA-N 497.599 3.690 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@@H]21 95892494 JIMHLEHBIHRDBP-UMXIMWEHSA-N 491.588 3.768 0 1 JHAF COc1ccc([C@H]2NC(=N)NC(c3ccc(S(C)(=O)=O)cc3)=C2c2ccccc2)cc1OC 103262491 HOOUOEHDGYDFNC-XMMPIXPASA-N 463.559 3.844 0 1 JHAF CS(=O)(=O)Nc1ccc(CNC(=O)N[C@@H]2CC(CF)(CF)Oc3cc(Cl)ccc32)cc1F 169704423 QXFPAMAYDNSBLH-QGZVFWFLSA-N 491.919 3.851 0 1 JHAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cccc(Cl)c3)CC1)[C@H]1C=C[C@H]2[C@H]2CC[C@H]21 195254943 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217728390 XVCZSCCZNYJRQD-AREMUKBSSA-N 493.514 3.762 0 1 JHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1 299887713 ZHIBPTGEUFBOTP-YDWJEQILSA-N 458.942 3.869 0 1 JHAF CCN(CC)C(=O)Oc1cc(C[C@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)ccc1OC 473122480 JIECECDQYMNLJM-INIZCTEOSA-N 473.522 3.996 0 1 JHAF COc1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2cc1Cl 586943985 LUMWFEBSGIFMKX-UHFFFAOYSA-N 497.404 3.836 0 1 JHAF CCOC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 586951433 NLNKTYJPPHHIIZ-UHFFFAOYSA-N 464.341 3.610 0 1 JHAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccnc(Br)c2[nH]1)c1ccc(F)cc1 587169675 HIOOUXLTTCGXLG-INIZCTEOSA-N 461.316 3.927 0 1 JHAF COc1cc2ccccc2cc1[C@@]1([C@H]2CCCN(C=O)C2=O)CC(=O)c2cc(C)cc(N)c2O1 587392448 AFBCVMKYLYKBDI-DCFHFQCYSA-N 458.514 3.995 0 1 JHAF COc1cc2c3c(c1)O[C@](C)(c1cc(I)c(OC)nc1C)[C@@H](C2)C3=O 587429424 VBFPILRZWSFUED-ORAYPTAESA-N 451.260 3.675 0 1 JHAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587764861 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455.486 3.665 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3cccc(C)c3)C(C)C)CC2)cc1 8680226 FWGMMDVANSABET-XMMPIXPASA-N 458.624 3.768 0 3 JHAF COc1cc([C@@H](CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC 13661506 BRZIKGKPXAHIPM-GOSISDBHSA-N 497.544 3.980 0 3 JHAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1 198623325 SRRRPGVKYULTFB-LEWJYISDSA-N 491.485 3.757 0 3 JHAF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1 788337 COPHDDMIGGUBBX-ZCYQVOJMSA-N 472.589 3.890 0 1 JHAF O=C1Nc2ccc(-c3ccsc3)cc2C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@H]12 5396211 BHXYSZYWTKAFDG-FQEVSTJZSA-N 487.990 3.536 0 1 JHAF biogenic COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)NCc4ccc(Cl)cc4)cc3[nH]c2=O)cc1 8589471 CBLLWUUYPOTTKM-UHFFFAOYSA-N 498.944 3.659 0 1 JHAF CCN1C(C)=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2Cl)C(C(=O)O)=C1C(=O)O 13553494 JNAJRKGLPZBMGR-IBGZPJMESA-N 454.910 3.773 0 1 JHAF O=C(CCc1ccccc1)c1cc(O)ccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 22930353 PSWWQPWWEQLNIU-SANMLTNESA-N 474.601 3.765 0 1 JHAF OC[C@@]1(CCCc2ccccc2)C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 25999984 OWQDJHTYJXDHSA-BUDNTNNOSA-N 475.629 3.814 0 1 JHAF CCOC(=O)C[C@H]1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C 27992229 QQIZZZZYZWSQLD-SJORKVTESA-N 481.553 3.890 0 1 JHAF O=C(N[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccccc1)c1ccc(Cl)s1 28455542 MVQLNLQIJAXVKK-NRFANRHFSA-N 469.950 3.875 0 1 JHAF C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824866 YMPVSJOLUDGEGQ-CMJOXMDJSA-N 463.484 3.718 0 1 JHAF Cc1ccccc1NC(=O)CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1 58602669 JCLRXOHAJXBKAR-UHFFFAOYSA-N 452.562 3.685 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)c2cccnc2SC)C1 82200583 UMVSJGAOZRTVQG-NQIIRXRSSA-N 459.587 3.701 0 1 JHAF C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 82220263 QVKBDNNHIOKSJI-UCFCWBNQSA-N 481.593 3.551 0 1 JHAF CCCCNC[C@H](O)COc1ccc(C2=Cc3ccc(OC[C@@H](O)CNCCCC)cc3OC2)cc1 95604980 MVMVGBHGWIXTEQ-UIOOFZCWSA-N 498.664 3.878 0 1 JHAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CC1CCCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95679759 SNFNJZCGXQPRKL-WZOHSFFVSA-N 489.657 3.658 0 1 JHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1 95699332 NIQWWEMMEHYXKN-KHCICDEESA-N 480.609 3.553 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)CC1CCCCC1 95845775 IQYSMTYHXLACAW-AXHZCLLHSA-N 471.642 3.767 0 1 JHAF COC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(=N)N)cc2)cc1 96258714 DKHGUXFIYHGUIN-UHFFFAOYSA-N 451.552 3.569 0 1 JHAF CNC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)c(F)c2)c1 114346972 UUQUQPUHXKTHDD-NRFANRHFSA-N 488.523 3.501 0 1 JHAF N#CCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F 117296334 FSVLHDSVMNFKFD-WKCHPHFGSA-N 466.532 3.717 0 1 JHAF Cc1nc(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)[nH]c1C 168431988 GKKZDTJVSJYQAP-KOUHRCEDSA-N 483.410 3.915 0 1 JHAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(N)=O 169695339 RHZCVBGZRQHMMD-DHIUTWEWSA-N 476.554 3.778 0 1 JHAF CC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN)C1=O)c1ccccc1 216553753 WICUPIKXMHXENI-HCLVMJGWSA-N 491.463 3.825 0 1 JHAF COc1ccc(-c2oc(C3CCC(CO)CC3)nc2C)cc1S(=O)(=O)N[C@H]1CC[C@H](O)CC1 299834269 RSRFFSNOJPVCOY-NOKIBDOBSA-N 478.611 3.507 0 1 JHAF COc1ccc(-c2cc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3=O)cn1 473081610 COQVDVSOMJWWKG-JBEBIEQOSA-N 497.527 3.621 0 1 JHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)C(=O)[C@@]31C 504206700 MMPRKMGNJFBEBT-QLPUUCHCSA-N 488.588 3.738 0 1 JHAF biogenic C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586958234 GYXPTTMEOTVKFE-HNNXBMFYSA-N 480.262 3.693 0 1 JHAF Cc1cccc([C@]2(C(=O)c3ccc4ncnn4c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587585434 DQFCGXAIYKPDMF-KCWPFWIISA-N 478.464 3.878 0 1 JHAF CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23NCC2(CCOCC2)c2cccc(C(F)(F)F)c23)O1 962963538 ZCHSTPBUTWMONF-AYQBYMDZSA-N 499.526 3.580 0 1 JHAF CCOc1nc2sccn2c1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963143390 LXKPISNHQHXRGR-RYUDHWBXSA-N 450.542 3.587 0 1 JHAF CNC(=O)c1cc(Nc2ncnc(N3CC(COc4ccc(Cl)cc4)C3)n2)ccc1Cl 1772571576 WUPDARNEKJAUOE-UHFFFAOYSA-N 459.337 3.797 0 1 JHAF O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2C[C@H]3C[C@@H]3C2)cn1 1772602007 SGSIUCNJMVKMOM-HZPDHXFCSA-N 499.604 3.903 0 1 JHAF CC(=O)OCC1=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC1 2356510085 NESDQNZSMCVXPS-MHQFVSHOSA-N 474.550 3.738 0 1 JHAF COc1ccc(Br)cc1-c1onc(-c2ccc(F)cc2)c1C(=O)NCCOCCO 2480287 ZXOUZQNYNHDKDK-UHFFFAOYSA-N 479.302 3.658 0 1 JHAF O=C(c1cc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1 8682954 BYHWLYWEZFXMRJ-YJEDKTMASA-N 481.955 3.977 0 1 JHAF CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NC[C@@H]3CCCN3CC)c3ccccc3C(=O)N1CC2 20155343 WPBABDSMDSPWSS-SQMFLSJESA-N 491.632 3.921 0 1 JHAF COc1ccc(OC[C@H](O)CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)cc1 26143331 WFTZGKHFAXEEJA-XMMPIXPASA-N 458.602 3.941 0 1 JHAF CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N(CC)Cc1ccccc1 27105143 KSSXMQIVFORAOP-RPWUZVMVSA-N 495.620 3.840 0 1 JHAF O=C(O)CC[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1 27208109 LULLDEXWZKPRBP-QGZVFWFLSA-N 456.370 3.644 0 1 JHAF C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1 28870297 AGSWPZXGFSITHZ-GOSISDBHSA-N 457.521 3.707 0 1 JHAF CCNC(=N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)[C@@H]1Cc3ccccc3N21 40409277 WTNLCQZGISMWKP-FQEVSTJZSA-N 471.586 3.964 0 1 JHAF O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)Nc1c(F)cccc1F 40865523 MDHHYPFBVYJHPN-UHFFFAOYSA-N 453.453 3.707 0 1 JHAF CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O 40865965 YJBAGQATRBRFBC-UHFFFAOYSA-N 486.620 3.720 0 1 JHAF Cc1noc(C)c1CN1[C@@H](c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O 49035353 HQFPBACBJRESKZ-XMMPIXPASA-N 465.531 3.933 0 1 JHAF in-vivo O=C(NCc1ccc(F)cc1)Nc1cccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1 66098964 REXUUKCAGPTANY-XMMPIXPASA-N 490.535 3.560 0 1 JHAF COc1cccc(CNc2nc(N3CCN(c4ccccn4)CC3)nc3cc(OC)c(OC)cc23)c1 82126810 SRDOSZQAJOFNPW-UHFFFAOYSA-N 486.576 3.989 0 1 JHAF C/C=C(\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@]12C 85869868 LRRBQWHWKJDDAW-PKVYQDRISA-N 492.697 3.700 0 1 JHAF in-man C[C@H](CCC(=O)N[C@@H](CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95581475 AJRMYQPBZONDNK-CNZWOIIDSA-N 490.685 3.867 0 1 JHAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C 95688732 UMCPMTYKFZLTFT-YTZAWJCFSA-N 499.583 3.821 0 1 JHAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2C[C@H]3C[C@@H]2CN3)nc1 96170181 OKMZHYKFXWRCDQ-IFMALSPDSA-N 485.975 3.520 0 1 JHAF COc1ccc2c(c1)c(C=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F 148053523 BWGFEUSHUWIRKE-IERDGZPVSA-N 489.906 3.510 0 1 JHAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@@H](O)CCC[C@@H](C)C/C=C\[C@H]3[C@@H]2O[C@]12C 169368847 CXWYFIYZAZBQGQ-BRBSSKAJSA-N 479.617 3.733 0 1 JHAF NCCCOc1ccc(C[C@@H](N=O)C(=O)NCCc2ccc(Cl)cc2)cc1Br 169719380 IPNXSRMYZWTGRB-GOSISDBHSA-N 468.779 3.867 0 1 JHAF CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-n5cccn5)cc4)cccc3c2F)CS1(=O)=O 219647802 XHNUHGQIVJDKED-QFIPXVFZSA-N 469.567 3.698 0 1 JHAF CNS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C(F)(F)F)CCCCC2)cc1F 261191472 ZJHIVHUWEIKEDH-UHFFFAOYSA-N 452.470 3.789 0 1 JHAF CCCOc1cc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)[nH]c2cc1Br 586937746 NGYYFUUVWLEREF-BUXKBTBVSA-N 498.399 3.523 0 1 JHAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc3c(cc2[nH]1)OCCO3 586977435 GRGBKVOWSBUMPP-NSHDSACASA-N 469.133 3.807 0 1 JHAF COC(=O)c1cccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12 586977774 ICRODTKUKMDMAX-LBPRGKRZSA-N 469.133 3.823 0 1 JHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(O)c(I)c1 587571979 SXOAVUFKOLMAEF-QAPCUYQASA-N 461.211 3.800 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)CN3C(=O)COc4ccccc43)c(=O)c3ccccc23)c(O)c1 587666494 BURDFFJTLQICJM-UHFFFAOYSA-N 498.539 3.681 0 1 JHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587726073 UEBJSUCNKKSZSQ-WSVYEEACSA-N 468.294 3.646 0 1 JHAF CCN(CC)C(=O)CN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769083 NAGJLMDDOJTKIP-LFVRLGFBSA-N 474.374 3.581 0 1 JHAF CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793971 FSIZEEYCEFBIBM-QULANZEGSA-N 496.373 3.573 0 1 JHAF COC(=O)c1nc(N)sc1[C@]1(c2ccc(F)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962715036 STJBDRSWGNLIPM-QVKFZJNVSA-N 479.455 3.589 0 1 JHAF COc1cc2[nH]cc([C@]3(c4ccccc4)NCCc4ccc(C(=O)N(C)C)cc43)c(=O)c2cc1OC 962924146 NIPGFXYBSKOHBL-GDLZYMKVSA-N 483.568 3.685 0 1 JHAF Nc1cccc2c1C(=O)c1cccc(N)c1[C@]21N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187598 VLHUZZYYDMUNLC-MWTRTKDXSA-N 487.865 3.958 0 1 JHAF C[C@H]1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)N[C@H](C)CO)c3)nn3ccnc23)n1 1772636354 DPTGCERBKLOGDA-MSOLQXFVSA-N 471.565 3.634 0 1 JHAF O=C(CCNCc1cscn1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857618995 DSIAMNXMYVWZLT-UHFFFAOYSA-N 456.622 3.640 0 1 JHAF Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3ccccc3C(F)(F)F)CC2)c1C 1857751836 RZBXPGUFPIXKQJ-UHFFFAOYSA-N 458.488 3.912 0 1 JHAF CC1=C[C@H](C)[C@H](O[C@@H]2CC[C@H](O)[C@H](C)O2)c2cc(O)cc(c2O)NC(=O)[C@H](C)C(=O)[C@@H](C)C1 2356696229 PFXOWHHDJAFVMY-VNZWUAGNSA-N 461.555 3.807 0 1 JHAF COC(=O)C1=C[C@@H]2[C@H](C[C@@H](OC(=O)C=Cc3cn(C)cn3)[C@@]3(C)C=C[C@@]1(O)O3)C(C)=CC[C@@H]2C(C)C 2356735957 VHZOZCRALQEBDG-JQZXBUEFSA-N 496.604 3.737 0 1 JHAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@@H]32)cc1 2356811939 BHAFWUGABMYRNG-NCXUSEDFSA-N 481.427 3.619 0 1 JHAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)c3ccco3)C2)c1 792367 PRQDHALVSFHWOQ-IFMALSPDSA-N 452.482 3.544 0 1 JHAF C[C@@H](C(=O)N[C@H](C)CCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2108459 QBRMFMMKSDSQPE-DLEQGYHRSA-N 458.562 3.729 0 1 JHAF biogenic CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCN1CCOCC1 13586234 GTBLERGQYACBFG-UHFFFAOYSA-N 455.559 3.764 0 1 JHAF CCCC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1 13703832 WDUOEIRZGDBJQQ-UHFFFAOYSA-N 472.655 3.614 0 1 JHAF C[C@H](C(=O)NCc1cccc(Cl)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15954706 QFYFVHRCQZYWLM-SHACYNPGSA-N 450.926 3.562 0 1 JHAF biogenic O=C1C[C@@H](c2ccccc2)N2CCCN(CCCCN(C(=O)/C=C\c3ccccc3)CCCN1)C2 19332773 GJBNASRDLZFSBX-VJHGBBPISA-N 474.649 3.925 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccc(F)c4F)CC3)[C@@H]1CO2 26735979 HQDWMIAYEGTBSF-DAJVNYJUSA-N 499.558 3.815 0 1 JHAF CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1 27849832 HAHHIXSSNVIPTB-GOTSBHOMSA-N 452.551 3.559 0 1 JHAF CCCCCC[C@H](O)[C@@H](O)CC[C@@H](O)[C@@H]1CC[C@@H](CCCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 28569587 CTUPPWQYDNGORK-WTGBFHTOSA-N 470.647 3.550 0 1 JHAF COc1cc(OC2CCN(S(C)(=O)=O)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1 28572056 KUQKYMFIGLVQMY-UHFFFAOYSA-N 480.949 3.977 0 1 JHAF OCC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 28900896 WAIRWPJCUGMTRT-XPLNXOJDSA-N 478.585 3.885 0 1 JHAF COc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1 33972220 ASIKSLWAHFCDDC-SANMLTNESA-N 463.622 3.866 0 1 JHAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3ccccc3Cl)c2s1 34946452 GVHLBPYEIBTYRR-IBGZPJMESA-N 482.071 3.527 0 1 JHAF C[C@@H]1CC[C@H]2C(=O)O[C@H](CN3C(=O)c4ccccc4C3=O)CN2[C@@H]1c1ccc(Br)cc1 64454360 YRHPTZGPOAODBT-KAKWUFLPSA-N 483.362 3.812 0 1 JHAF COc1ccc(CCNc2nc(N3CCC(CCO)CC3)nc3cc(OC)c(OC)cc23)cc1 82132121 FUZPVOATGNQZLY-UHFFFAOYSA-N 466.582 3.909 0 1 JHAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1ccncc1 95604053 CJWYUBOBXDQLNK-LZCXECNNSA-N 499.677 3.940 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)c2ccccc2)C[C@H]1C 95679755 BTAOTOCUULXROM-MPCDZSKCSA-N 493.604 3.682 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(F)ccc3F)ccc2OC[C@H](C)NC[C@H]1C 95692442 KJNJKXAQFIYZGQ-ZCCHDVMBSA-N 476.524 3.702 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@@H]1CN(C)Cc1ccccn1 95700575 ZBPWLLNBJKTXNY-OSWQYVSFSA-N 478.568 3.635 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 95702018 BCTCWMBRIVBIGV-MHPIHPPYSA-N 491.563 3.880 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@H]34)cc2)c1 95874566 YWQWKQYTMWGMCK-PFBJBMPXSA-N 475.633 3.607 0 1 JHAF NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OC[C@@H]1CCCN1 96905643 IJCRGIKLJPBULX-LBPRGKRZSA-N 473.261 3.543 0 1 JHAF O=C(C[C@H]1CCCCO1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147540460 SGAVDPALLQJHPW-BHIFYINESA-N 457.615 3.562 0 1 JHAF Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncnc2cnc(N(C)CCN(C)C)nc12 148190939 HGHBNPXBQZCFIP-UHFFFAOYSA-N 456.554 3.722 0 1 JHAF O=C(c1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)c1)N1CCOCC1 167785028 CGOHSFNAQCHVSO-UHFFFAOYSA-N 457.519 3.846 0 1 JHAF CC(=O)OCC/C(COC(C)=O)=C(\C[C@]1(C)[C@@H](C)CC[C@@]2(C)[C@@H]1CCC[C@@]2(O)CO)OC(C)=O 169365103 FHDVTIGQPINNPO-VAGOAPBPSA-N 482.614 3.676 0 1 JHAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@H](F)[C@H](N)CC1 169699428 LFSINWPISNIWOR-UHIISALHSA-N 464.517 3.979 0 1 JHAF O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl 220891880 XDNOBDTYZKRSTK-UHFFFAOYSA-N 452.946 3.899 0 1 JHAF C[C@H](O)Cn1nc2c(Br)c(Br)c(Br)c(Br)c2n1 299826004 ODKLUHOXJRPSCX-VKHMYHEASA-N 492.791 3.862 0 1 JHAF O=C(NCCCNCCCCCNCCCNC(=O)Nc1ccccc1)Nc1ccccc1 299853872 RIJOLQPUEHMLBL-UHFFFAOYSA-N 454.619 3.760 0 1 JHAF COc1ccccc1N1CCN(C[C@@H](O)CCn2cc(-c3ccc4ccccc4c3)nn2)CC1 473105302 RVHFWBPKTMLXIB-DEOSSOPVSA-N 457.578 3.680 0 1 JHAF CCN1CCC2(CC1)C[C@@H](N1CCC3(CC1)C(=O)NCN3c1ccccc1)c1ccccc1O2 473121060 DZXCDGVYIWNNAO-XMMPIXPASA-N 460.622 3.793 0 1 JHAF CCCCCOc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br 586937460 FAWXOOGUHSEESS-GFCCVEGCSA-N 470.393 3.667 0 1 JHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Br)cc(F)c2[nH]1 586945762 LHLSKJMKTRZSCI-ZDUSSCGKSA-N 468.348 3.897 0 1 JHAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCc1ccnc(N)c1 1772588965 RHCRGMOIFHBQNK-UHFFFAOYSA-N 454.600 3.566 0 1 JHAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)N(C)C)C2 1772628092 FEEMZVMCVWMCAB-UHFFFAOYSA-N 474.556 3.663 0 1 JHAF N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(-n4cccn4)cc3)[nH]2)CC1 1857545645 ZSRRMXMNFXYKAL-UAPYVXQJSA-N 457.586 3.974 0 1 JHAF O=C(NCc1cccc2ccccc12)c1nn(CCO)c2c1CN(Cc1c[nH]c3ccccc13)CC2 1857562867 TUKKJSRANBGSJG-UHFFFAOYSA-N 479.584 3.998 0 1 JHAF C=CC(=O)Nc1ccc(-c2nc(=Nc3ccc(C(=O)N4CCOCC4)cc3)cc(Cl)[nH]2)cc1 1857564370 SOOXQGWAQYLCOV-UHFFFAOYSA-N 463.925 3.559 0 1 JHAF O=C(CCN[C@@H](CO)c1ccc(F)cc1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857602681 HRDPGTVOCONYOM-SFHVURJKSA-N 497.621 3.856 0 1 JHAF CC1=CC=CN2C(=O)[C@H]3C=C(S(=O)(=O)c4ccccc4)C(=N)N(Cc4ccc(F)cc4)[C@@H]3N=C12 1857607061 FKFYYULLESTMLF-RDPSFJRHSA-N 476.533 3.633 0 1 JHAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@@H]2[C@H]1O 2356457835 AJROBJGQQXJCKI-FRVAKZMFSA-N 470.639 3.702 0 1 JHAF CC(C)[C@@H](C=C[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356766456 HPXDXYOFJIABKU-PVRMBQJHSA-N 462.671 3.584 0 1 JHAF C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356852164 QNRIYEYAHVEGQJ-CXXGRAGUSA-N 497.698 3.606 0 1 JHAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1 769362 RCMBFZWLFXQLHE-YTMVLYRLSA-N 498.627 3.960 0 1 JHAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4055490 TVBUMBYTMRZZQZ-ISKFKSNPSA-N 469.969 3.959 0 1 JHAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c3c(c2)OCO3)cc1 13761516 DFIYAVVTQXZWPF-MHZLTWQESA-N 490.464 3.560 0 1 JHAF CN1CCN(CCCNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)CC1 21289246 KTYKVNHDFASIGH-UHFFFAOYSA-N 456.392 3.580 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cc(F)ccc4F)CC3)[C@@H]1CO2 22582170 NDIXVNRNAFQAJZ-HNQXZTCOSA-N 499.558 3.815 0 1 JHAF CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCN(C)CC2)cc1 23360442 RUXXRSDEOCYOTM-UHFFFAOYSA-N 470.957 3.570 0 1 JHAF CNC(=O)N1CCC[C@@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 27994761 VSCLPVCMHBLNNY-AFMDSPMNSA-N 496.055 3.509 0 1 JHAF N[C@H](CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)C(=O)O 28897259 VZPKWLYKBRDPJY-OAHLLOKOSA-N 474.542 3.552 0 1 JHAF O=C(NCCN1CCOCC1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1 64539754 QXCNFNHXEAQNBV-UHFFFAOYSA-N 487.482 3.848 0 1 JHAF COc1cc2nc(N3CC[C@@H](NC(=O)c4ccoc4)C3)nc(NCc3cccs3)c2cc1OC 82119063 UIQCDVGOEYDOST-MRXNPFEDSA-N 479.562 3.922 0 1 JHAF CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O)CNC(=N)NC 85628360 MHSNCGDXKBLXNC-UNWVZKJWSA-N 477.646 3.879 0 1 JHAF biogenic,in-vitro C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@H]1CN(C)CC1CCOCC1 95699961 VYBITBKILPHWNK-RLSLOFABSA-N 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COc1cccc([C@@H](CC(=O)O)[C@H]2N(O)C(C)=C(C)N2Cc2ccc3c(c2)OCO3)c1OC 2356832474 JVFIQMNXSJZRSJ-HOYKHHGWSA-N 456.495 3.775 0 1 JHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4210146 BMLPHDYZCWSGJV-URVUXULASA-N 455.942 3.615 0 1 JHAF Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 8623114 UVWUWQBRBBWFRL-WWNPGLIZSA-N 493.652 3.703 0 1 JHAF biogenic CCNCC(Cl)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 34443154 YQUSZTPHDPRCJL-UHFFFAOYSA-N 463.937 3.885 0 1 JHAF COc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 36381533 LWIKZBJHXXJBGT-UHFFFAOYSA-N 466.588 3.878 0 1 JHAF CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C(=O)[C@@H]1N2S(=O)(=O)c1ccc(C)cc1 36387601 JKEPIIMZWHMGFG-RBBKRZOGSA-N 464.543 3.677 0 1 JHAF C[C@@H](CN(C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 43075137 ZKNHNSUTNUCHID-HNNXBMFYSA-N 475.592 3.920 0 1 JHAF COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 45201024 RZJVKVMPXYDGFR-UHFFFAOYSA-N 499.974 3.559 0 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0 1 JHAF COc1cc([C@H]2Oc3cc([C@H]4CC(=O)c5cc(O)ccc5O4)ccc3O[C@@H]2CO)ccc1O 169356437 DYIHXTNZKXTOCN-NQHRYMMQSA-N 450.443 3.686 0 1 JHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cnc(Cl)c3Cl)c2)c2cncnc21 169707897 PKAOFFSGAFWZFL-UHFFFAOYSA-N 458.309 3.780 0 1 JHAF CN1CCC(Nc2ccc(Nc3nccc(-c4cnc(N5CCC(F)(F)C5)c(C#N)c4)n3)cn2)CC1 221298973 UYEYSPSFABTAAJ-UHFFFAOYSA-N 491.550 3.900 0 1 JHAF COc1ccc(Br)cc1S(=O)(=O)n1cc(-c2ccnc(N)n2)c2ccccc21 299852873 YRSAKVDURXJMBH-UHFFFAOYSA-N 459.325 3.689 0 1 JHAF CN(C)CCOc1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586944829 XJTYGGGFKJOKDK-UHFFFAOYSA-N 470.620 3.753 0 1 JHAF O=C(NCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1cccc(C(F)(F)F)c1 587110735 AULDEYMJGSQPMM-UHFFFAOYSA-N 451.348 3.805 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)[nH]c2c1 587122228 ATNNRILCYAFYLV-BDJLRTHQSA-N 456.494 3.812 0 1 JHAF COC(=O)c1cc(Cl)c2[nH]c(-c3cc(I)c(N)cc3OC)nc2c1 587181313 XKDORLUHKTZYLN-UHFFFAOYSA-N 457.655 3.865 0 1 JHAF 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COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCC(C)(C)CO 4052595 UEFDIJBOQPMUIK-AZUAARDMSA-N 461.356 3.684 0 1 JHAF N[C@H](Cc1cccc2ccccc12)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 13444805 BWVYMOZIPOAYMY-MUUNZHRXSA-N 485.628 3.916 0 1 JHAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)cc(OC)c2)cc1 13761506 DJUNTHAWPBMJGJ-MHZLTWQESA-N 476.481 3.840 0 1 JHAF CC[C@H](OC)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29476054 ALIRVHZKPWQTAP-VUAZUDAXSA-N 468.890 3.777 0 1 JHAF COc1ccc([C@@H](CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1 34947246 VHKHAQYPTPVIAP-XMMPIXPASA-N 473.529 3.539 0 1 JHAF CCc1cc(CNC2CCN(CCc3c(F)cnc4ccc(OC)nc34)CC2)cc2c1OCCO2 45167696 NWCPFQMLYVIKLC-UHFFFAOYSA-N 480.584 3.908 0 1 JHAF COc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2c1 45300465 VHHPVBYSJIDMJE-HSZRJFAPSA-N 457.486 3.855 0 1 JHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@H]3CCCCO3)c2)CC1 62224437 OPNYLVKDDWJTDR-ISJGIBHGSA-N 458.549 3.893 0 1 JHAF COC(=O)N1C[C@H]2[C@@H](N3CCCC3)CCC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 71295719 AXYUYAKZZNNKDG-UXPWSPDFSA-N 454.398 3.832 0 1 JHAF COc1cc2nc(N3CCCN(C(=O)c4ccoc4)CC3)nc(NCCCOC(C)C)c2cc1OC 82118866 MRYKTBVNAUDERT-UHFFFAOYSA-N 497.596 3.820 0 1 JHAF C[C@@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212199 AWUIYLVRFAYPII-GFCCVEGCSA-N 475.332 3.662 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)C3CC3)cc2C1=O 95604580 RZKDUVXCVDUJNN-WYEJZRMESA-N 471.642 3.767 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 95699769 SBQZUFPLSSRFQX-HOOSLVGPSA-N 481.568 3.780 0 1 JHAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2cccnc2)O3)c1 95726609 ZNRBKLXSRYQVKD-UNVFRBQDSA-N 490.604 3.504 0 1 JHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O 95730020 HECVFQDBQGDODC-NXMSCROESA-N 476.614 3.603 0 1 JHAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(C)c4)cc3C(=O)N2C)O1 95888086 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COc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)cc1Cl 218689446 OPIDKMDIFBLRSY-UHFFFAOYSA-N 493.015 3.546 0 1 JHAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc(C(C)(C)C)c2)no1 221681005 PYBGXOXYGBVPRM-CKEIUWERSA-N 452.515 3.703 0 1 JHAF Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(Cl)c2)n1 261128620 KRURVPHOIGLEOS-KOMQPUFPSA-N 486.935 3.657 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299877877 IAEJOGZGVTUBTF-COHJNTHJSA-N 456.627 3.856 0 1 JHAF O=C(c1ccccc1)c1ccccc1OC[C@@H](O)CN1CCC(N2C(=O)COc3ccccc32)CC1 473145197 NNRBEHWLAFGHPH-QHCPKHFHSA-N 486.568 3.547 0 1 JHAF COc1ccc(NS(=O)(=O)c2ccc3nc(CNC(=O)c4cc5c(s4)CCC5)[nH]c3c2)cc1 587034691 JPFFMUGGKXLNQN-UHFFFAOYSA-N 482.587 3.853 0 1 JHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2c1 587052617 YEXXSTKQONOHNO-MRXNPFEDSA-N 472.954 3.974 0 1 JHAF Cc1nn(-c2cccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)c(C)c1Cl 587065860 ZVJGZIOGPMYTRL-UHFFFAOYSA-N 471.970 3.707 0 1 JHAF C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587370872 YKKBZPCDFSHLQT-AZGAKELHSA-N 497.544 3.827 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)C(=O)Nc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587666949 IQXPLITZPYCFLE-UHFFFAOYSA-N 486.528 3.903 0 1 JHAF CC[C@@H]1[C@H](C(=O)OC)[C@@]2(CCN1C(=O)OC(C)(C)C)c1cc(OC)c(OC)cc1C[C@H](C)N2C 962562777 FDGPYPXAZGPURK-QDXNTKBLSA-N 476.614 3.984 0 1 JHAF CCOC(=O)Cn1c(C)cc2c1CCC[C@@]21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962660060 FZGLDDYCTYJUQU-KAYWLYCHSA-N 461.562 3.586 0 1 JHAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@]23N[C@H](C(=O)O)Cc2cc(F)ccc23)c(OC)c1 962896291 JPMFNEHIMOJMJX-KHMOSXFSSA-N 463.461 3.654 0 1 JHAF Cc1ccccc1[C@@]1(c2cccc(Br)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963220079 LDNIFDRPFCDJNL-WATLYSKOSA-N 491.389 3.530 0 1 JHAF O=C(O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(N2Cc3ccccc3C2=O)c1 1772638025 PVVYJMWGCVOQQB-UHFFFAOYSA-N 450.878 3.894 0 1 JHAF CC(C)Cc1cc(CNC(=O)[C@@H]2[C@H]3CN(C(=O)Cc4ccccc4)C[C@H]32)nn1-c1ccccc1 1857552520 HHBXZUNQLWOTOK-ZUQZZMKOSA-N 456.590 3.634 0 1 JHAF COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 1857603395 AXXKCBDWCAVFHM-UHFFFAOYSA-N 472.973 3.747 0 1 JHAF Oc1ncnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCCC6)c5)CC4)cn3)nccc12 1857620472 BSWSHYUVWCPTHU-UHFFFAOYSA-N 483.620 3.934 0 1 JHAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCCO)n([C@@H](C)c1ccccn1)c(=O)n3C 1911576460 UHCSXLDQYABTLW-INIZCTEOSA-N 473.533 3.926 0 1 JHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=NCc3ccccc3)[nH]c1[C@H]2CC(=O)N1CCCCC1 2356307937 FRXLYTOQATYCQM-PXJWXBAJSA-N 497.705 3.995 0 1 JHAF COc1ccc(C=CC(=O)Nc2ccc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)nc2)cc1OC 2356569270 WDJWVTNAKCSMBP-UXHICEINSA-N 472.545 3.536 0 1 JHAF COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(-c3ccccn3)cc1)N(Cc1ccc(OC)cc1)[CH]N2 2356703011 IAWJJYROMANPIL-SANMLTNESA-N 469.565 3.941 0 1 JHAF CC1=C[C@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356862717 NPYJJUDRWDVSPV-NXCFDTQHSA-N 475.657 3.968 0 1 JHAF COc1ccc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1 6577949 PCZVRNIDDAUQIX-UHFFFAOYSA-N 481.574 3.811 0 3 JHAF aggregator CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(F)cc1 199364975 DQZCLTCIVVDBDH-JOCHJYFZSA-N 488.648 3.552 0 3 JHAF CCOCCCN1CC(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2138305 IBVZKUWCWKSZBD-CCLHPLFOSA-N 461.562 3.635 0 1 JHAF biogenic COc1ccc([C@@H]2[C@H](C(=O)Nc3cc(C)on3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 3622097 KLAOXAIOYSBWIP-FGZHOGPDSA-N 451.479 3.558 0 1 JHAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 4045513 XRWQDNLHKRAKRR-DWLFOUALSA-N 468.554 3.563 0 1 JHAF CN1CCC=C(c2nsnc2OCCCCCCOc2nsnc2C2=CCCN(C)C2)C1 13471086 BVWNSRHZVHDVLM-UHFFFAOYSA-N 476.672 3.846 0 1 JHAF O=C(c1ccccc1I)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1 13826423 JSINBSDSVJXZGO-FGZHOGPDSA-N 490.385 3.746 0 1 JHAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN5CCOCC5)c4)c3)cc12 14961781 WMHUNWSSFWGGDP-DEOSSOPVSA-N 487.604 3.593 0 1 JHAF CCN(CC)CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)C1=O 15954988 YORGVAPIXLFCHD-YIXXDRMTSA-N 474.605 3.593 0 1 JHAF biogenic COC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 28000314 GOGQMUMPNFMTOZ-AREMUKBSSA-N 497.039 3.936 0 1 JHAF CCCCc1ccc(-c2ccc(OC[C@@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1 29339853 BBUKTIVKWOIGTI-OAQYLSRUSA-N 453.539 3.622 0 1 JHAF COc1ccc2c(=O)cc(C(=O)NC3CCC(CNc4ccc5c(c4)OCO5)CC3)oc2c1 40567954 IGOFGLNRGQBPLO-UHFFFAOYSA-N 450.491 3.931 0 1 JHAF COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2Br)cc1N 40972707 ZPAHORTXLHKZNS-UHFFFAOYSA-N 452.257 3.545 0 1 JHAF O=C(NCc1ccccc1F)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82196810 MQLBYWHOVCFPCN-FYYLOGMGSA-N 450.510 3.968 0 1 JHAF C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 82218369 CVIJBJZLNFMHSY-BQQUOAEZSA-N 474.557 3.776 0 1 JHAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccccn2)O3)cc1 95729322 VYOBREYZYLLZHV-GOHWNWGWSA-N 490.604 3.504 0 1 JHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCC5)CCCCN4[C@H]3CO)cc2)cc1 95873266 UBQMYOICBCQCLI-PVHODMMVSA-N 475.633 3.607 0 1 JHAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1 95899470 JETZGDKYBDLJGY-WFHOOFKDSA-N 493.604 3.842 0 1 JHAF O=C(O)C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1 95920916 ZSINWSQBKYZRCH-FQEVSTJZSA-N 483.477 3.716 0 1 JHAF in-vitro COc1c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)c(OC)c2occc12 103257053 SZFNTEQZZWVASI-UHFFFAOYSA-N 483.424 3.675 0 1 JHAF COc1cc(Nc2ncnc3cc(OC[C@H]4CN(C)CCO4)c(OC)cc23)c(OC)cc1Cl 114820984 ZKUNKJWGKBMFCR-CQSZACIVSA-N 474.945 3.762 0 1 JHAF Cc1c(N2CCCC[C@H]2C)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 116977362 BEAPPIQWTUCHCD-HXOBKFHXSA-N 468.548 3.724 0 1 JHAF O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)NCC(=O)N[C@@H]1CCCc2ccccc21 148569412 UBJQFSYLHHPXKB-JWQCQUIFSA-N 455.558 3.858 0 1 JHAF C[C@@H](c1ccc(F)cc1)n1nc(-c2ccc(F)cc2)c2c1CCN(C(=O)N1CC[C@H](O)C1)C2 204886101 WQSMGKDEEZJLKO-KKSFZXQISA-N 452.505 3.982 0 1 JHAF CCN(CC)[C@@H]1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)C1 221367943 GYXIWAUJTCPXPZ-HXUWFJFHSA-N 474.613 3.503 0 1 JHAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cc1 586939879 STNNNUQJXBZGAR-NSHDSACASA-N 461.487 3.600 0 1 JHAF O=S(=O)(c1cc(Br)cc(-c2nc3cc(Cl)cc(F)c3[nH]2)c1F)N1CCOCC1 587139862 QLAWKCQKSRRFCH-UHFFFAOYSA-N 492.729 3.945 0 1 JHAF COc1ccc([C@]2(c3ccc(N4CCOCC4)cc3O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587445297 UMQCEJRQUPITIV-QDPGVEIFSA-N 473.525 3.937 0 1 JHAF Cc1cccc([C@]2(C(=O)c3ccc4ncnn4c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587585432 DQFCGXAIYKPDMF-HOFKKMOUSA-N 478.464 3.878 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(I)cnc2N)N1 587734288 ROBULIOZCMFBOG-JKYUHCHBSA-N 462.104 3.794 0 1 JHAF COc1ccc(-n2c(-c3ccsc3)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC 653905792 ZVDOFXUPXOYSED-UHFFFAOYSA-N 480.594 3.614 0 1 JHAF CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963134129 CTDOCPKLPVGSTQ-KFWWJZLASA-N 455.577 3.980 0 1 JHAF O=C(NCc1cccc2ccccc12)c1nn(CCO)c2c1CN(Cc1cc3ccccc3[nH]1)CC2 1857562717 HDJDDYZOIWXAEC-UHFFFAOYSA-N 479.584 3.998 0 1 JHAF CS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCc2ccccc2)cc1 1857601824 FCFJQVYFUTVFOL-VWLOTQADSA-N 489.597 3.870 0 1 JHAF COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@](O)(CCC(C)C)[C@@H]4CCC[C@H]([C@@H]2[C@@H]1C)N34 2356296165 KQSYWPVAEARNIJ-CAXLUXDPSA-N 473.610 3.771 0 1 JHAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 2356303185 MPTLKOOXVQVNES-OAHLLOKOSA-N 455.486 3.514 0 1 JHAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2F)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356525074 IOIXXSSZRHSLRS-IRMYBRCSSA-N 475.486 3.992 0 1 JHAF COC1=C(CO)C(=O)OC1=C1OC2=C[C@H]3C=C[C@@]4(CCC[C@H]([C@H](O)[C@@H]5C=CC[C@H](C)C5)N4C3)[C@@H]2[C@H]1C 2356553646 JLXHPMVFYWUGGO-SJOMETPRSA-N 495.616 3.570 0 1 JHAF C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4ccccc4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1cccnc1 61923994 WVDGHUKOJXQDKJ-UZTPZCRESA-N 455.558 3.716 0 3 JHAF COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2ccco2)c1OC 790792 OCRMUCDZYOTKME-RTWAWAEBSA-N 470.566 3.793 0 1 JHAF CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1 13532914 XOBIEFLAIPTPBM-UHFFFAOYSA-N 452.555 3.885 0 1 JHAF NCCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4cccc(C(=O)Nc5ccccc5)c4)C3=O)cc12 13603494 SRIUFSJBXOVUBJ-VWLOTQADSA-N 481.556 3.585 0 1 JHAF CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(I)cn3)cccc12 13761351 AVIZINDXBJTFCL-UHFFFAOYSA-N 453.305 3.706 0 1 JHAF CCCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1 13835128 OHOPQKAWNUVNGK-UHFFFAOYSA-N 489.601 3.988 0 1 JHAF CN(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)O)cc3)c3ccccc32)nc2ccccc21 28570906 WSMJTQNEXVLTHD-UHFFFAOYSA-N 469.545 3.509 0 1 JHAF COc1ccc2c(c1OC)C(=O)N(Cc1cc(Br)ccc1NC(=O)c1ccccn1)C2=O 28948852 HKGXLIUHDZONIX-UHFFFAOYSA-N 496.317 3.910 0 1 JHAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2ncccc2[nH]1 29039443 JLKLMZKMEOTCPA-MRXNPFEDSA-N 463.460 3.729 0 1 JHAF 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3.882 0 1 JHAF OC[C@@]1(CCCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)[C@@H]1O 195148987 OWQDJHTYJXDHSA-GUZBCREASA-N 475.629 3.814 0 1 JHAF CCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1 198845912 LPYSLMGRPBDRBK-UHFFFAOYSA-N 480.590 3.806 0 1 JHAF CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 255272213 UUQIHYBCYYFGEZ-PCSSGVEMSA-N 492.741 3.988 0 1 JHAF C[C@@H]([C@@H](O)c1ccccc1)N(C)CCCS(=O)(=O)NCCNc1cccc2ccccc12 299821851 KZYLYEHDFWJMTD-NBGIEHNGSA-N 455.624 3.615 0 1 JHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3nc(Br)c[nH]c-3n2)c1 586928943 ORNJWZIRCVZDKA-UHFFFAOYSA-N 493.431 3.755 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)c(C)nc2[nH]1 586939186 YRGHUANMUCMONQ-AWEZNQCLSA-N 455.403 3.802 0 1 JHAF CCOc1ccccc1[C@@](N)(c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(F)(F)F 587091889 HLRNYTNJMMLGAD-OAQYLSRUSA-N 458.444 3.786 0 1 JHAF 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3.782 0 1 JHAF O=C1C[C@H]2[C@H](C[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)O1 587612039 TVAHZWIWTYZHPT-NRKMHOHBSA-N 486.476 3.900 0 1 JHAF COc1ccc(-c2cccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)cc1O 587786176 JLALXVZEUGAONQ-UHFFFAOYSA-N 465.531 3.632 0 1 JHAF CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)[C@H]21 962636456 WUPGEAORDBYLFD-LJWRZYJBSA-N 457.523 3.550 0 1 JHAF CCCCc1nc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(Cl)[nH]1 963669311 UHXZUCGQQGJUSH-JTAQYXEDSA-N 496.995 3.609 0 1 JHAF Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(C(=O)N[C@H]1CC(C)(C)N([O])C1(C)C)O2 1772593415 JIPXOWCNRBSYGL-QYBDOPJKSA-N 489.589 3.559 0 1 JHAF Nc1ncc([C@H]2CCC(=O)NC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1 1772603725 MDEDOKMHAACSEX-KSFYIVLOSA-N 482.943 3.580 0 1 JHAF COc1ccc2c(c1)[C@H](OCCc1cc[nH]c(=N)c1)[C@@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)CO2 2356295423 HNDJRDIQYZZVBY-ZKBLBJRCSA-N 478.545 3.563 0 1 JHAF C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=Cc3ccccc3)[C@]12C 2356647811 HMMWNDUEFHEDLA-CVJYWSPMSA-N 496.644 3.772 0 1 JHAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@@H](C)[C@H]2O 2356707158 IRSPSZWPZMPPQM-SKUKMANPSA-N 460.479 3.737 0 1 JHAF O=C(N[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12)c1cccc(F)c1 2356840422 MQLNOLYNXYTZNA-ZEQRLZLVSA-N 471.488 3.667 0 1 JHAF COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C(C)C)c1OC 4400076 NQHDYNDGURLAKH-QFIPXVFZSA-N 488.585 3.612 0 3 JHAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 199205429 URTZXOLZIVLIMN-IBVKSMDESA-N 450.535 3.952 0 3 JHAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1cn(C)c2ccccc12 4793357 SKILLXDORHPHMW-FTJBHMTQSA-N 496.567 3.666 0 1 JHAF CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12 13687591 CKPOYNJDDDXSLD-JOCHJYFZSA-N 465.663 3.898 0 1 JHAF CCCCCc1cccc(O)c1C1=N[C@H]([C@@H]2SC[C@@H]([C@@H](O)C(C)(C)C(=O)O)N2C)CS1 14415511 QZBCDLLHQSDFIG-DGCVBNHASA-N 466.669 3.832 0 1 JHAF biogenic COc1cc(C[C@@H](COC(C)=O)[C@@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc(OC)c1OC 15272022 PGLVKIQODAEYPR-RTWAWAEBSA-N 488.533 3.585 0 1 JHAF biogenic Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CNC(=S)Nc5ccc(Br)cc5)(O4)[C@@H]3C2=O)cc1 20183238 CTBKSMGNDXOBFF-CROMWVBPSA-N 498.402 3.557 0 1 JHAF CC(C)CNC(=O)[C@@H]1S[C@@H](c2ccc(F)c(Br)c2)N(CCc2ccccn2)C1=O 28819477 GICHLNQZBLBXIN-RXVVDRJESA-N 480.403 3.941 0 1 JHAF CCCNC(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553581 GQRWPYCUDUHYTO-JPFSEIFQSA-N 491.679 3.789 0 1 JHAF biogenic CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC 82192138 OHGPGFQWLIHRMJ-FYYLOGMGSA-N 485.650 3.926 0 1 JHAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 95887992 SQXWLPKWIVAZPO-FJIJXJHWSA-N 483.609 3.502 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95889499 YFXMPMZQZGSNRJ-KJXAQDMKSA-N 480.565 3.628 0 1 JHAF Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)O)O[C@@H]2CO3)c1 95891462 YREQAKFAFMSDCI-RCZSKKKRSA-N 467.522 3.803 0 1 JHAF O=C(O)CC1CCN(C(=O)c2cnn3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nc23)CC1 115191073 HYQUCWQCNZSJRP-FQEVSTJZSA-N 469.492 3.676 0 1 JHAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696531 FYGWOVLFPBULFM-FCHUYYIVSA-N 479.558 3.729 0 1 JHAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(F)(F)F)c2cnccc12 206945386 FRIWQLZYNOSZMX-UHFFFAOYSA-N 457.865 3.839 0 1 JHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 473247192 BBWKYWWVUFTLJD-LADGPHEKSA-N 458.942 3.945 0 1 JHAF CCCCNS(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2c1 587019215 HMQHZDTXMJNVOE-UHFFFAOYSA-N 485.591 3.647 0 1 JHAF NC[C@@]1(c2ncn(Cc3ccccc3)c2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342440 NMBBZDQWUCANCD-BKMJKUGQSA-N 458.493 3.571 0 1 JHAF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C)OC 587587144 FVGTUNUKTYRFAE-QFQXNSOFSA-N 480.517 3.563 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CC1(CN(S(=O)(=O)c3ccccc3)C1)C2 587608658 RNJLEUWYFPIEGJ-NRFANRHFSA-N 463.511 3.577 0 1 JHAF Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2)cc1 587653670 DFKDVCPNYRARRP-UHFFFAOYSA-N 481.961 3.868 0 1 JHAF CCOC(=O)COc1cc2c(cc1[C@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)OCO2 587835229 OLNROKGOEYHOFB-WSVYEEACSA-N 466.303 3.882 0 1 JHAF Cn1cncc1-c1nnc(SCCCN2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)n1C 653795140 LQNWDAJOIFVKPY-GOSISDBHSA-N 466.533 3.790 0 1 JHAF COc1cc2c(cc1OC)[C@](C)(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)N(C)[C@@H](C)C2 962626951 OJLISDUJEFDVEY-MQNRADLISA-N 458.555 3.850 0 1 JHAF O=c1c([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c(N2CCSCC2)nc2ccccn12 962697836 BICJHPFSEUBBQU-HXOBKFHXSA-N 482.650 3.840 0 1 JHAF COC(=O)[C@@H]1C[C@]2(NCCc3cc4cccc(OC)c4nc32)c2cc(Br)ccc2O1 963050144 CTJBWIOMBLSPLT-CVDCTZTESA-N 469.335 3.719 0 1 JHAF CC(C)Oc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2F)C1 1772579695 BMLCZHZOUFWRGB-INIZCTEOSA-N 456.967 3.698 0 1 JHAF O=C(Cc1ccccc1)N1N=C(c2cccc(NC(=O)C(F)(F)F)c2)C[C@@]1(O)C(F)(F)F 1857752527 YMJMHVKSZUEYOM-GOSISDBHSA-N 459.346 3.617 0 1 JHAF Clc1ccc(Cn2c(Cn3cnc4c(N5CCOCC5)ncnc43)nc3ccccc32)cc1 1857757502 SXJJLAXQFUBRJK-UHFFFAOYSA-N 459.941 3.763 0 1 JHAF CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@](C)(O)[C@](C)(C=CC2=CC(=O)OC2)[C@@H]2CCC=C(C)[C@@]12C 2356518857 FSXJYOHRZPZKFQ-PLQQIFCNSA-N 460.567 3.659 0 1 JHAF C[C@H]1[C@H](C)CC[C@]2(C(=O)O)C[C@]3(C)C(=CC[C@@H]4[C@]3(C)C[C@H](O)[C@@]3(O)[C@@]4(C)CC[C@@H](O)[C@@]3(C)CO)[C@@H]12 2356686713 PXTIIUMXCZPMLL-DBMZXKJNSA-N 490.681 3.758 0 1 JHAF COc1ccc(NC(=O)NC[C@@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)cc1 2356734614 BJIUYLDQLQKPQN-XWGVYQGASA-N 467.522 3.535 0 1 JHAF COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)Nc4ccc(C=Cc5ccc(O)cc5)cc4C(=O)N3C2)cc1 2356831142 JMLPNQMNEYVACJ-CPJSRVTESA-N 483.524 3.536 0 1 JHAF O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1)NCc1ccccc1 2973559 XEELDMMGIZPHEK-UHFFFAOYSA-N 450.608 3.681 0 3 JHAF COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@@H]2CC3=C4C[C@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 4175493 CNSUXOYAIZBGRY-IRHVHVDESA-N 472.578 3.948 0 3 JHAF in-vitro COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(C)=O)CC2)c1 8619029 CVNGKRNRIUHCAW-QHGAOEGBSA-N 499.633 3.716 0 3 JHAF Cc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)cc1 61897624 OIEOOSZWONIDGZ-AREMUKBSSA-N 462.571 3.701 0 3 JHAF CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc1 61921169 DMVJOJIIWMEATI-NBGIEHNGSA-N 477.586 3.699 0 3 JHAF COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)NCCC(C)C 203456019 QOPDHEPGMBEAPS-LVXARBLLSA-N 456.583 3.823 0 3 JHAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](c1cc(F)cc(F)c1)O2 14966312 KHZQOXQOUCGGGA-OAQYLSRUSA-N 469.492 3.652 0 1 JHAF in-vitro CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCO)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 14966437 NAJFOBIBNBUZAN-RUZDIDTESA-N 483.519 3.562 0 1 JHAF CC(C)C[C@H](C(=O)NCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958712 QGQMENXPHIJVJM-AJTFRIOCSA-N 458.562 3.935 0 1 JHAF biogenic C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(OC(=O)CCC#N)C(=O)CCl 26499371 LVXPBEZHZZIQHO-GKYXRNOTSA-N 491.987 3.997 0 1 JHAF NCCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O 27870776 YXWCRRNGSWPPLX-UHFFFAOYSA-N 485.426 3.580 0 1 JHAF C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(C)(C)c1ccccc1)C(C)(C)C)C(=O)O 49035633 YSLPVEBWZXCMTO-SAKORQFFSA-N 473.658 3.945 0 1 JHAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82126906 YXJJHXMURTUJID-KRWDZBQOSA-N 489.498 3.993 0 1 JHAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCOCC3)c(-c3cccc(C)c3)n2)cc1OC 82145223 RYONOWKEUPGUQI-UHFFFAOYSA-N 476.577 3.621 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1 82197018 ALJKKIAICYZEGY-CDDJTUGASA-N 478.633 3.939 0 1 JHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1OC 82197108 FVIYBGUNUAGEID-FMAWUYCOSA-N 450.579 3.897 0 1 JHAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@H](c2ccccc2)CN3)cc1 82208687 PQKXCDGGVHKKJF-NRFANRHFSA-N 460.559 3.755 0 1 JHAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccncc1)[C@H](c1ccccc1)CN2 82213060 ZHCGVHKYQHWCQK-QFIPXVFZSA-N 465.513 3.827 0 1 JHAF CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3cccs3)ncnc12 84633753 PHKHWGOIUSHNOW-UHFFFAOYSA-N 464.624 3.969 0 1 JHAF CCN(C(=O)CCN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)[C@@H](Cc1ccccc1)C(=O)O 89465157 MTENQNBJDQDMOV-WMVAVLGLSA-N 452.595 3.926 0 1 JHAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 95594377 CPZIEKRKIASBDS-TVRGYRPLSA-N 481.559 3.718 0 1 JHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(F)c3)O[C@@H]1CO2 95864852 VVLZXZFUFUOPED-UNWVZKJWSA-N 483.540 3.974 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F 95903038 MSBIHNOYSLVJHR-YKNOVDGGSA-N 497.567 3.591 0 1 JHAF CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H]1O[C@@H](C2=C(O)[C@H]([C@]3(O)CCC(=O)C[C@H]3O)CN(C)C2=O)CC[C@@H]1C 101567081 ZAOBGQIVGLMBGW-OAJBFWQPSA-N 491.669 3.934 0 1 JHAF CN(CCOc1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1)c1ccnc(F)c1 103271391 SKJAPOHPBVKPHD-UHFFFAOYSA-N 471.492 3.697 0 1 JHAF Cc1nc(C)c(-c2ccc([C@H]3CC[C@@H](CC(=O)NC(C)(C)C(=O)O)CC3)cc2)nc1C(N)=O 118457372 YYYRZLLSCPFPOG-QAQDUYKDSA-N 452.555 3.503 0 1 JHAF CC(C)CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 118514974 XBQCLKJDADUSEF-UHFFFAOYSA-N 462.015 3.786 0 1 JHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cc(F)cc(Cl)c1 142484236 SOOSENKMEUSKKZ-PKTZIBPZSA-N 467.006 3.787 0 1 JHAF O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CN1CCC1)CC2 143551378 MFLGXWHEAOZSAG-AZGAKELHSA-N 468.663 3.989 0 1 JHAF C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CCO[C@@H](CO)C3)nc2C1)c1ccc(Cl)c(Cl)c1 169329349 TYQOIFDVJMCWNW-XOKHGSTOSA-N 480.396 3.564 0 1 JHAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N)cc1c2[Si](C)(C)C(C)(C)C 195319052 TXNJRXPKGNACMR-HHHXNRCGSA-N 491.664 3.767 0 1 JHAF CSc1cccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)c1 200528905 DQUCQFHPLJOMDY-UHFFFAOYSA-N 474.970 3.683 0 1 JHAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(CN5C(=O)Cc6ccccc65)C4)cc23)ccn1 200838855 SJCMUGQEOATMBE-MNNSJKJDSA-N 495.583 3.926 0 1 JHAF CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)C[C@H]1C 219201239 OPZYOZIXBOTMIQ-LJQANCHMSA-N 488.640 3.892 0 1 JHAF O=C1[C@H]2[C@H]3CC[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 253669442 FRZNUZUVDOGPJZ-PPMYUTJDSA-N 475.555 3.885 0 1 JHAF Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2cccc(OC(C)C)c2)n1 253810699 WLVVEXGMOJZNFP-KESTWPANSA-N 492.580 3.652 0 1 JHAF CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@@H]([C@@H](C)O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]12 255210870 FVYQZNYKHALJGD-MAVMOWGDSA-N 492.653 3.531 0 1 JHAF CCC(=O)[C@@H]1C[C@@H](C)[C@@]2(O1)[C@@H](O)C(=O)[C@@]1(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3 255224527 KWZWSZIGIKJZCY-XPRZMMGKSA-N 488.665 3.746 0 1 JHAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cccc(C(F)(F)F)c3[nH]2)cc1 586940641 YVOCKTIYNXVYIC-KRWDZBQOSA-N 466.485 3.532 0 1 JHAF CC1=C(c2ccc3nc(CCC[S@](=O)c4ccc(Br)cc4)[nH]c3c2)NNC(=O)C1 586961265 TXJGRNBYKBJAQQ-LJAQVGFWSA-N 473.396 3.821 0 1 JHAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](N)c3cc(OC)c(OC)cc3Br)nc2c1 586974196 CKVXIUSFIQCUHF-HNNXBMFYSA-N 454.708 3.831 0 1 JHAF O=C(c1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1)N1CCN(CCO)CC1 587052256 ZAXVCDCLSLALGI-HZPDHXFCSA-N 459.377 3.891 0 1 JHAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(F)cnc4[nH]2)cn3C2CC2)C1 587173484 XETPLNBJJKRQDI-CQSZACIVSA-N 450.493 3.871 0 1 JHAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)c(OCC(N)=O)c(OC)c1)CC2=O 587455805 GHDRAQSERIYANF-KRWDZBQOSA-N 464.312 3.686 0 1 JHAF CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587530279 FLRJXFGLSMFYMY-VWLOTQADSA-N 471.575 3.630 0 1 JHAF COC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccc(F)cc1 587731866 LNHHLGINEJJVME-WIUDPPPLSA-N 478.293 3.905 0 1 JHAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587774088 MGLFGQBKDNFAAW-PQLWCLRVSA-N 483.378 3.889 0 1 JHAF CCn1cc([C@]2(CN3CCOCC3)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(C)n1 961786812 QHKCLQUXWYEMGH-NDEPHWFRSA-N 495.668 3.939 0 1 JHAF COc1cccc([C@H]2Oc3c(ccc(OC)c3OC)C(=O)[C@]23N[C@H](C(=O)O)Cc2cccc(F)c23)c1 962905418 PPUQETBKJHRNDR-UYDITSSVSA-N 493.487 3.662 0 1 JHAF C[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772576345 NLAVPCDPEISFOC-OWSXEPHWSA-N 483.559 3.735 0 1 JHAF Cc1noc(C)c1N=c1cc[nH]c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12 1772597123 KGMZQECFCZWRTL-UHFFFAOYSA-N 464.547 3.693 0 1 JHAF Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)Nc4ncccc4C)CC3)s2)nc1 1857583901 QXSBEBKLAVCCAJ-UHFFFAOYSA-N 489.609 3.598 0 1 JHAF COC(=O)C1=C(CN2CC[C@H](C(F)(F)F)C2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 1857614648 ZXLGHUIYFBKDDO-LHSJRXKWSA-N 482.503 3.859 0 1 JHAF C[C@@H]1O[C@H](OCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356407770 KNUQGRSJUADXIR-GOPPMDPASA-N 491.581 3.772 0 1 JHAF CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC=C3[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356477040 VENIYJFGQULNDU-HLHTVMPLSA-N 470.606 3.543 0 1 JHAF CC(C)(C)c1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NS(C)(=O)=O)C[C@H]2C(=O)N3)cc1 2356820067 FHVFJLITTPYWDV-OFNKIYASSA-N 481.618 3.629 0 1 JHAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccccc1C(F)(F)F 198622534 BDGWVMFGQRKPRY-NHCUHLMSSA-N 473.495 3.617 0 3 JHAF COC(=O)[C@@H]1C[C@H](OCSC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 29131233 IEZYEEBKOXBUJC-AGQYDFLVSA-N 450.553 3.774 0 1 JHAF in-vivo COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1 34800039 VUWJAUDVPQZJHG-UHFFFAOYSA-N 486.979 3.554 0 1 JHAF CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 34847416 JDEVUFQEXLELAV-HFADFWTHSA-N 486.012 3.677 0 1 JHAF COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccccc4c3)C[C@H]1[C@H](S(=O)(=O)O)N2 49803420 LRPVJDOMJMKIHA-REWPJTCUSA-N 466.515 3.752 0 1 JHAF CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)[nH]c12 73223830 LIGULLZQUPLXHT-UHFFFAOYSA-N 499.493 3.934 0 1 JHAF O=C(COc1ccccc1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196268 OBBJLIKLRSEFTG-UHFFFAOYSA-N 460.456 3.518 0 1 JHAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccncc1)[C@@H](C)CO2 95690614 DCHCVUMEJAAHBI-OHUGHZGNSA-N 497.640 3.619 0 1 JHAF CCCN(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95714505 XNUYXRHNQBBEGR-PMAPCBKXSA-N 464.603 3.603 0 1 JHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C 95794064 HUUYFVWWRMTXKP-MPCDZSKCSA-N 499.652 3.948 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@H](CO)N3)c1 95877597 QKOKZUKIZKQYNG-HRNNMHKYSA-N 491.613 3.594 0 1 JHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccc(F)cc3)O[C@@H]1CO2 95889162 WFIVAYCIDMDVGL-UNWVZKJWSA-N 498.555 3.765 0 1 JHAF CC1=C(C)C(=O)O[C@H]([C@@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@H](O)CC(=O)[C@@]32C)C1 95909398 HWAGUKMIVWYXPY-XYBHZLOQSA-N 470.606 3.784 0 1 JHAF biogenic,in-vitro CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(Nc1ccnc(C(F)(F)F)n1)=NC2 96172463 AKCKXBKCIWPECZ-PBHICJAKSA-N 456.472 3.976 0 1 JHAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC#Cc4cccc(F)c4)cc3)nc2n(CCC)c1=O 144913336 XEXWTPIMGFBYBX-UHFFFAOYSA-N 460.509 3.943 0 1 JHAF C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C4[C@@](O)(C[C@]12C)[C@H]1CC(=O)C(C)(C)[C@H](C[C@@H]3O)[C@@]41C 255222951 KNBIXJUWSSXAAS-XZDWODFWSA-N 458.595 3.536 0 1 JHAF COc1cc(Br)c([C@@H](N)c2nc3ccc(Br)c(O)c3[nH]2)cc1OC 586976097 TULKWKLCPCTVHV-CYBMUJFWSA-N 457.122 3.859 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1 587153762 CFSYOOAAKPVZSX-UHFFFAOYSA-N 468.510 3.637 0 1 JHAF COc1cc(Br)c2c(c1)NC(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543797 JMXNMAMUTOSIKQ-XMSQKQJNSA-N 468.259 3.973 0 1 JHAF COC(=O)C(=O)C[C@]1(c2c(F)cccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587723630 YDENSAHPQSZSRJ-SBKAZYGRSA-N 456.258 3.776 0 1 JHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c[nH]c(C(=O)N3CCC[C@H](CO)C3)c2)N1 587788849 ALXUQGYKZFZOCX-ALLJEULLSA-N 464.379 3.559 0 1 JHAF C[C@]1(c2cnc3c(F)cccc3c2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963670239 YSMYKSMCSXXMNO-QEMZJVQQSA-N 499.542 3.751 0 1 JHAF COC(=O)[C@]1(CC(C)C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963772820 AKHOFDKRHMLIDJ-MHZLTWQESA-N 478.545 3.867 0 1 JHAF COc1ccc2c(c1OC)[C@](C)(C(C)(OC)OC)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808282 QGQYUTDTWFYPMP-RUZDIDTESA-N 466.534 3.677 0 1 JHAF C[C@@H](C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772574124 HJFXUSVGYPCBDR-HGHGUNKESA-N 463.500 3.963 0 1 JHAF CN[C@H](C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772588416 OHXWQHZHQZPUCS-CQSZACIVSA-N 477.956 3.860 0 1 JHAF Nc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)cc1F 1772610929 NSBCKEPOIMASLL-OAHLLOKOSA-N 493.873 3.856 0 1 JHAF Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1cc(Cl)ccc1C(=O)O 1857541361 FOMFMMFTWPMTTR-UHFFFAOYSA-N 497.960 3.766 0 1 JHAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCCC4)cc3)c(F)c2)C(=O)O1 1857558466 HDTLOWPCOZYNHX-LTSKSLEPSA-N 451.498 3.590 0 1 JHAF Cc1cc(-c2c(Br)cnn2C)cnc1C(=O)N[C@@H]1CNCC[C@H]1c1cccc(F)c1 1857573814 HHMXUCBRMJMWBB-PKOBYXMFSA-N 472.362 3.568 0 1 JHAF CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncn23)c1 1857597091 UCSCIKAGENBJPN-UHFFFAOYSA-N 460.462 3.532 0 1 JHAF CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(F)cc3)c12 1911581345 UHKGRWBBVKVQIM-UHFFFAOYSA-N 456.474 3.625 0 1 JHAF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]1[C@]13[C@@H](C)C[C@H]2[C@H]1[C@@](C)(O)CC[C@H]1[C@@H](C)C(=O)O[C@H]13 2356482034 GHODAOZUPBDHHO-HIDZUSRUSA-N 498.660 3.882 0 1 JHAF NC[C@H](O)CNCCC=CCCCCCC=CCCCCCCCC=CCCNC[C@H](O)CN 2356790596 FTERFJKCCYLVNA-WUFINQPMSA-N 480.782 3.935 0 1 JHAF O=C1CCC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)O1 33380089 KRVKQAWGUHEFMY-PPBJKLCFSA-N 478.589 3.545 0 3 JHAF O=C(C(=O)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1)c1cccc(C(F)(F)F)c1 199718344 ZFRFBGXXMHYVNN-UHFFFAOYSA-N 476.476 3.574 0 3 JHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 773231 KQZJSQGPOOYDIP-NQSCKRDGSA-N 473.932 3.755 0 1 JHAF CC(C)[C@@H](C(=O)NCCc1cccc(F)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2128105 LYPHAHBLQXCEMI-WXVAWEFUSA-N 476.552 3.726 0 1 JHAF biogenic O=C(N[C@@H](Cc1ccc(OC/C=C/CC2CCNCC2)cc1)C(=O)O)OCc1ccccc1 13738109 CZIDEWQWZZUFAZ-JVPDDCAZSA-N 452.551 3.933 0 1 JHAF N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cc(F)cc(F)c4)c3O)nc2c1 14956901 ZLNHFHLDTQEYRH-INIZCTEOSA-N 480.427 3.808 0 1 JHAF CN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1 20581260 DMBDZSZSMBLULJ-LLVKDONJSA-N 460.455 3.882 0 1 JHAF CCCCC[C@@H](NC(=O)c1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NCc1ccccc1 26489154 JWTWKUJXURBDCE-LJQANCHMSA-N 468.437 3.909 0 1 JHAF CC(=O)Oc1cc2c(cc1C)O[C@@](C)(COc1ccc(C[C@@H]3SC(N)=NC3=O)cc1)CC2 27427652 KSJXUAQYPZFHNB-XUZZJYLKSA-N 454.548 3.582 0 1 JHAF CCc1ncnc(N[C@H](C)c2ccc(OC(=O)N(C)CCOCCN(C)C(C)=O)cc2)c1Cl 28887767 SEXSIYLEUSSVAK-MRXNPFEDSA-N 477.993 3.791 0 1 JHAF N[C@@H]1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 28903015 VSXDSBHUFXBAHM-OAQYLSRUSA-N 456.529 3.543 0 1 JHAF CC(C)(C)OC(=O)N[C@H]1CCN(CC(=O)N[C@@H]2CCc3cc(F)ccc3[C@@H]2Cc2cccnc2)C1 29394708 KRHQOBKALSRNJX-OEMFJLHTSA-N 482.600 3.577 0 1 JHAF Cc1ccc(S(=O)(=O)n2c(CCN3C(=O)c4ccccc4C3=O)nc3cc(F)c(F)cc32)cc1 36473683 VWUMAGBZLLXVDD-UHFFFAOYSA-N 481.480 3.699 0 1 JHAF CN(CCO)[C@H]1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1 45367272 QRJAKWCREBZWIN-DEOSSOPVSA-N 454.574 3.890 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)co1 82072399 UODUIGIPMLTZFS-FQEVSTJZSA-N 465.506 3.930 0 1 JHAF COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143895 PPPRXJYKHQWQME-IAGOWNOFSA-N 454.571 3.888 0 1 JHAF NCc1cccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1 95592631 TWIVYLNQJXOFFE-HSZRJFAPSA-N 484.947 3.945 0 1 JHAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(Cl)c4)cc3C(=O)N2C)O1 95868054 YGUFTQFNTCYJBX-UNWVZKJWSA-N 499.995 3.889 0 1 JHAF O=C(O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95902029 RRHNJWQDAKAZMZ-UQWBFEFOSA-N 466.412 3.819 0 1 JHAF CC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Cc4cccc(N5CCN(C)CC5)c4)nc23)cc1 96169579 SLBGHOARVQHXDG-UHFFFAOYSA-N 489.645 3.921 0 1 JHAF 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@H](O)C[C@@H]12 100234161 ADZYDUJXHKLXCN-YIMGFQLMSA-N 456.535 3.716 0 1 JHAF in-vitro CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn([C@H]4CC[C@H](OC)CC4)c3n2)cc1 101313224 ZDYYEIJLRMPBFE-WOZUAGRISA-N 491.596 3.742 0 1 JHAF COC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1 103172706 SXFCGFPFDFNHFH-UHFFFAOYSA-N 458.359 3.760 0 1 JHAF CCN(Cc1ccccc1)c1ccc([C@H]2/C(=C(/O)OC)C(C)=Nc3c2c(=O)n(C)c(=O)n3C)cc1 103877881 FVZMUMYJDDLVJL-UPMFUBJASA-N 474.561 3.764 0 1 JHAF CC1(C)OC[C@@H](COc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)NC4CC4)c3n2)O1 114907444 SVIHXEVVNNRVEM-WIYYLYMNSA-N 495.555 3.632 0 1 JHAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CN(C(=O)OC(C)(C)C)C2)cn1 141328675 YTIFGMISGOJRBO-UHFFFAOYSA-N 464.522 3.973 0 1 JHAF Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)c(F)c3)ccc21 207724022 GSUZLBGSUQRQJA-QGZVFWFLSA-N 485.563 3.759 0 1 JHAF O=C(O)/C=C/C[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C(F)(F)F)[C@@H]23 299867308 QDAMKDWIDBJYPH-SDKAOZBPSA-N 472.529 3.600 0 1 JHAF COc1cc(-c2nnc3n2N[C@@H](c2ccco2)[C@H](C(=O)c2ccco2)S3)cc(OC)c1OC 473169138 MEQKAUZTLZVYRL-FXAWDEMLSA-N 468.491 3.799 0 1 JHAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(C)c(Br)cnc2[nH]1 586937958 SJQUJIQRORBSAY-AWEZNQCLSA-N 455.403 3.802 0 1 JHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(F)cnc(Br)c4[nH]3)CC2)cc1 586954815 JBFBZQAJPOKZMW-UHFFFAOYSA-N 453.337 3.736 0 1 JHAF O=C(O)c1cc2c3c(c1)[C@]1(Oc4cc(O)ccc4C(=O)[C@H]1c1ccc(F)cc1)C(=O)N3CCC2 587347661 PKMTZBDSOYLPGX-QFQXNSOFSA-N 459.429 3.777 0 1 JHAF COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587443231 LOTITFVUUPGMAG-VIPOHGENSA-N 489.568 3.644 0 1 JHAF CCOC(=O)c1cc2cc(Br)cnc2nc1-n1ncc2ccc(Cl)cc2c1=O 587651227 OOYBFQCDELHOQQ-UHFFFAOYSA-N 459.687 3.922 0 1 JHAF COc1ccccc1[C@@H]1CN(C(=O)c2cccc(Nc3cc(C)nc(C)n3)c2)CCN1C(C)=O 618016981 ZHTNVIXNABPHFB-QHCPKHFHSA-N 459.550 3.891 0 1 JHAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12c1ccsc1CCN2Cc1cccn1C 962401211 WJQGALWRCYTAIB-CYFREDJKSA-N 459.612 3.770 0 1 JHAF CCOC(=O)[C@@H]1S[C@H](c2ccccc2)SC[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962930099 KGYPFDDEMVKZKJ-ZTCOLXNVSA-N 456.633 3.840 0 1 JHAF CN(C)CCCCOC(=O)Nc1ccc(Cn2nc(-c3cnn(C)c3)c3ccccc3c2=O)cc1 1857766331 AUUYJQLEAQIARI-UHFFFAOYSA-N 474.565 3.736 0 1 JHAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1Sc1ccccc1 2356865833 WDBBOJBYDPUEQB-ZJPYXAASSA-N 493.467 3.799 0 1 JHAF O=C(C1CCN(c2nc3ccc(Br)cc3s2)CC1)N1CCC2(CC1)OCCO2 4435356 PUYUEZYEZDGPGV-UHFFFAOYSA-N 466.401 3.641 0 3 JHAF O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1[C@@H](c1ccccc1Cl)N1CCOCC1 25940474 NVZZXTOSSAESJJ-LJQANCHMSA-N 477.352 3.650 0 3 JHAF 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 31702732 ANNNOIZFDGPVNC-JWLJDFGFSA-N 474.594 3.717 0 3 JHAF in-vitro COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3ccc(F)cc3)no2)cc1 61907111 XLYIDFYLKXYQTR-OAQYLSRUSA-N 473.526 3.668 0 3 JHAF CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)Nc2ccccc2F)cc1 61922197 PCXSADDBRBNAFK-UHFFFAOYSA-N 467.501 3.756 0 3 JHAF CCOc1ccc(N2C(=O)[C@@H](c3nnnn3C(C)(C)C)N(Cc3ccc(OC)c(OC)c3)C2=O)cc1 206054142 MXWFXEVHRZNKOB-OAQYLSRUSA-N 494.552 3.554 0 3 JHAF CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C 13522449 IATHLVLOUBBAJT-UHFFFAOYSA-N 479.600 3.893 0 1 JHAF COc1ccc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc2cc(OC)c(O)c(OC)c2)cc1OC 15271951 JSFBCUIUOOCNBJ-SFTDATJTSA-N 490.549 3.570 0 1 JHAF biogenic CC(C)(C)c1cc([C@H]2c3cc4c(cc3O[C@](O)(CO)[C@H]2C(=O)O)OCO4)cc(C(C)(C)C)c1O 17176756 MYNFMXSVVSVEMA-LZCXECNNSA-N 472.534 3.622 0 1 JHAF CC(=O)Nc1ccc(I)c2c1C[C@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2 28234179 MOUUGNUWHFATKV-XZOQPEGZSA-N 490.385 3.957 0 1 JHAF Cn1c(Cc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 28636269 ZYIOQMMUZFYJNO-JOCHJYFZSA-N 455.566 3.506 0 1 JHAF O=C1C[C@@]2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(N2Cc3ccccc3S2)CC1 29245510 ULYILJGCAPRQBC-MUUNZHRXSA-N 490.673 3.855 0 1 JHAF CN(C)[C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc21 34643281 DVYGPZVASBLCGL-GMIBQGTOSA-N 466.028 3.646 0 1 JHAF CC[C@H](C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 43741425 LWQSBNAXPHFNGO-YSANICFGSA-N 477.561 3.677 0 1 JHAF biogenic O=C(NCCC1=CCCCC1)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081170 JSIAFPLLKMSKET-IBGZPJMESA-N 451.523 3.929 0 1 JHAF C/C=C(/C)C(=O)O[C@H]1[C@@]2(C)[C@H](CC[C@H](OC(=O)/C=C\SC)[C@@H]2C)C[C@]23OC(=O)[C@@H](C)[C@]12O3 85642937 DDMWYCBISCBTIJ-OVYDZPJRSA-N 464.580 3.767 0 1 JHAF biogenic O=C(C[C@@H]1CC[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 95605144 UHIUXPJNALEJNF-GSDHBNRESA-N 492.547 3.963 0 1 JHAF CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(S(C)(=O)=O)c2)nc2nc(N)sc12 95605581 ZJTOCCMPRIUOGK-GXTWGEPZSA-N 481.669 3.744 0 1 JHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccnc1 95699625 FFYQIJPDCLHYEM-ZYLNGJIFSA-N 464.610 3.786 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccccc1F)CC31CCN(C(C)=O)CC1 95864577 RKBPHDPYBOOYJU-QFIPXVFZSA-N 480.540 3.777 0 1 JHAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccccc1 95884675 PETYMTNRVWKWCT-XQUALCHDSA-N 492.538 3.521 0 1 JHAF CN1C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21 95889020 CSQGJZBEQSOQQP-YVWKXTFCSA-N 473.913 3.839 0 1 JHAF O=C(NC1CN(C2CN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)cc3)C2)C1)c1cscn1 113202567 YWMDSNVDGRPXRF-UHFFFAOYSA-N 486.519 3.768 0 1 JHAF CO[C@H]1CC[C@@](C)(OC(C)=O)[C@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)CC[C@@]1(C)OC(C)=O 140549556 BUELVYILCKREMF-WDVYXOBMSA-N 454.604 3.646 0 1 JHAF CCNC(=O)[C@H](O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1 168079681 IZYLGCNIVXIVTB-QGZVFWFLSA-N 457.412 3.778 0 1 JHAF Cc1ccc(-c2nn(CC3CC3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 169340211 DMUJJCKLGDNGSE-UHFFFAOYSA-N 494.617 3.850 0 1 JHAF CNC(=O)c1cnc(N2CC[C@@H](N3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1 169345983 FDEHWDMXJMRSQO-HTAPYJJXSA-N 476.452 3.781 0 1 JHAF CC(C)(C)c1[nH]nc2c1[C@@H](c1ccccc1OCC(N)=O)N(c1ccc(-c3ccon3)cc1)C2=O 169696828 YKWUFTGCFBCSOU-HSZRJFAPSA-N 471.517 3.976 0 1 JHAF CCNc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cnn(C)c5)c4)ccnc32)ccc1C(N)=O 169703564 LLTWLTVNWSJPJC-UHFFFAOYSA-N 495.469 3.556 0 1 JHAF CC[C@H](C)[C@@H](C(=O)NCc1ccccc1)n1c(O)c(CCCCN)n(Cc2ccccc2)c1=O 169715830 NBQHRUFVZMWMQW-RDPSFJRHSA-N 464.610 3.589 0 1 JHAF CCN(CC)CCN1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1 198330995 JUBHSUFPWFFAQG-NDEPHWFRSA-N 455.735 3.637 0 1 JHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc(C(C)(C)C)c2)no1 218272067 PYBGXOXYGBVPRM-JJRVBVJISA-N 452.515 3.703 0 1 JHAF C[C@H]1CCCN1C(=O)[C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1 221410617 FZRVWCBQGPUGND-JKSUJKDBSA-N 453.978 3.573 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CC[C@](C)(O)C4)c3Cl)C2)cc1 261179664 VSYBHFHIPPFRCA-GANZUKCXSA-N 458.990 3.551 0 1 JHAF COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC 299880431 MGMOONIQVBQTIR-PBXXJUDPSA-N 491.500 3.554 0 1 JHAF COC(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1OC 586935979 KVBKFRALFIZKNQ-QGZVFWFLSA-N 477.608 3.748 0 1 JHAF Cc1c(Cl)ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 587040738 PFNVPQMEPSWTPG-DBSRCYSRSA-N 493.077 3.537 0 1 JHAF NS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1 587120687 SMFQJMJLPNOKAJ-UHFFFAOYSA-N 458.425 3.606 0 1 JHAF CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587337622 BUBXMIKGIUMNOJ-BVAGGSTKSA-N 480.492 3.751 0 1 JHAF CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758901 DRQBLCHTYCGXAL-ZAMGYDSWSA-N 489.341 3.567 0 1 JHAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587769815 QOGCFEPGSPNETB-QENPMARHSA-N 471.367 3.748 0 1 JHAF Nc1ncc(-c2cc([C@H]3CC[C@@H](N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653773151 MNZFBHKDZZPJSG-GOEBONIOSA-N 496.509 3.536 0 1 JHAF CCN1C(=O)[C@@]2(NCCc3c2c(C(C)C)nn3C)c2cc(Br)cc(Br)c21 962920127 QYSCLMRHPVWVJY-LJQANCHMSA-N 482.220 3.824 0 1 JHAF COc1ccc2c(c1OC)[C@]1(CC(C)(C)CC(=O)[C@@H]1C(C)=O)N(C(=O)c1ccccc1N)CC2 963137122 HYGOZOTXRGDEDP-WXVAWEFUSA-N 464.562 3.774 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(C)o2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963201172 YDPKNVQNMVONEZ-BLVKFPJESA-N 459.804 3.500 0 1 JHAF Cn1cc(-c2c(Br)cnn2C)cc1C(=O)N[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1 1857617965 XPGCFLWNSHRDPS-FUHWJXTLSA-N 476.806 3.717 0 1 JHAF COc1cc(CN2CC(=O)Nc3cc(C(=O)NC4CCCCC4)ccc32)cc(OC)c1OC 1857775083 ZZSBWSWXHRLADB-UHFFFAOYSA-N 453.539 3.734 0 1 JHAF C[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356288547 GPLMRQAKPOLIOE-GIWBLDEGSA-N 492.569 3.712 0 1 JHAF COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CC[C@H]4CC[C@H]([C@@H]2[C@@H]1C)N3[C@@H]4[C@H](O)[C@@H]1C=CC[C@H](C)C1 2356293684 OZVTUKITHXDDJG-WUXOOVFLSA-N 497.632 3.793 0 1 JHAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C=C[C@@H](O)C(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356466589 MCEHIUSRVOSOFI-STIOSPRVSA-N 462.671 3.726 0 1 JHAF CC1=C[C@H](CNC(=O)C(C)(C)C)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356875158 AMXBOZAVMBIGDU-ZLNRFVROSA-N 455.667 3.700 0 1 JHAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 789921 CDMBHPFEUXLQCF-IZZNHLLZSA-N 490.575 3.922 0 1 JHAF CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 4127934 PDEJWNCWQTZRDJ-LZIXKPRNSA-N 497.661 3.745 0 1 JHAF CC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 4127945 YAPGTGUPLFVWFF-HTCWXMLHSA-N 486.012 3.677 0 1 JHAF COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccnc3ccccc23)cc1 13534891 UMLJXOFHKMQVES-AREMUKBSSA-N 474.605 3.951 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@H]1CO2 22930669 XHLHZPFSBCZVEA-YIXXDRMTSA-N 473.573 3.786 0 1 JHAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccc(F)cc4)cc[nH]c3=O)nc12 28893680 DMHLJCWAJKWOPH-SFHVURJKSA-N 458.497 3.567 0 1 JHAF CC(=O)NCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc(F)cc1 82141638 GPKIMDDSHOFXAT-UHFFFAOYSA-N 475.446 3.780 0 1 JHAF COCCNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143560 SPORLYTZRKNZLE-YJBOKZPZSA-N 458.559 3.536 0 1 JHAF O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccn2)c1 84712702 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Cc1ccc(S(=O)(=O)N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1 96929497 DUJFXRUXRHGTCC-UHFFFAOYSA-N 470.591 3.575 0 1 JHAF COc1cccc2c1[C@@H]1CCN(CCCCN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C=C[C@@H]65)[C@H]4C3=O)C[C@@H]1C2 100013156 JFLJSOJGVKQKJH-RPIWOYTGSA-N 458.602 3.656 0 1 JHAF O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)[C@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1 169300009 MZXNDSNXHPTWHJ-RJMHMIJWSA-N 455.308 3.838 0 1 JHAF N=C(N)c1ccc(Oc2cc(Oc3ccc(C(N)=O)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1 169353452 YKGKNZDUAYNALN-BGYRXZFFSA-N 487.560 3.654 0 1 JHAF COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1 205649641 JDGJVHTXRIDZOI-MDZRGWNJSA-N 493.461 3.677 0 1 JHAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 586946238 PHZVPDYBRQRXIW-UHFFFAOYSA-N 474.633 3.664 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12 587025434 GLALKERWIZANGN-UHOSZYNNSA-N 472.636 3.950 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(CN(C)C)o3)c(=O)c3ccccc23)c(O)c1 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JHAF biogenic Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1 15959508 RVAXFCRBPSLXDO-IZZNHLLZSA-N 452.558 3.857 0 1 JHAF biogenic Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CCC(=O)O)C(=O)O)CCCC3)cc2)c1 28220221 ZMAPOBYFRVBFOX-JOCHJYFZSA-N 496.560 3.610 0 1 JHAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(OC)cc(OC)c2)nc2sccn12 29132633 CZGWTRUXKJEIFR-UHFFFAOYSA-N 483.546 3.661 0 1 JHAF COc1ccc(SCCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC 29317736 VVYPCJCKRVVQED-UHFFFAOYSA-N 488.650 3.762 0 1 JHAF CCN(Cc1ccccc1)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1cccc(C)c1 82147585 QVGFTOGSUDRANK-QFIPXVFZSA-N 457.578 3.816 0 1 JHAF COCCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 82180624 RBSKRVPCLAQXEV-QHCPKHFHSA-N 479.625 3.592 0 1 JHAF C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 82220170 AXFQGJFEKJPCTQ-CVJWPJSTSA-N 494.632 3.943 0 1 JHAF COc1cc2nc(N3CCN(C(=O)/C=C/c4cccc(C(F)(F)F)c4)CC3)nc(N)c2cc1OC 84548924 DKDOTNAUBYUJRY-VOTSOKGWSA-N 487.482 3.610 0 1 JHAF Cn1c(C(=O)NN2C(=O)CS[C@H]2c2ccc(F)cc2)cc(Br)c1Br 95559527 DXBJISVWLHZTTM-HNNXBMFYSA-N 477.153 3.608 0 1 JHAF CC(C)COc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 95572912 GXSVXHVEJOLLKJ-YADARESESA-N 461.603 3.938 0 1 JHAF CCCC(=O)N1CCC2(CC1)CN(C(=O)CC1CC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95665934 PIUFIOMJKLUYSI-QFIPXVFZSA-N 467.610 3.523 0 1 JHAF CCCC(=O)N1CC2(CCN(Cc3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95793881 LBPUXQKOYOEGNI-QHCPKHFHSA-N 462.594 3.781 0 1 JHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95796183 AOKQITJYPODRNX-ZOCZFRKYSA-N 485.547 3.794 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NCC(F)(F)F 95900965 JNBFYQYHHCPVEU-CKJDJMSUSA-N 497.445 3.533 0 1 JHAF O=C(Nc1cc(-c2ccc(Cl)cn2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 96167397 HBUHDSSSXDYFGX-UHFFFAOYSA-N 476.928 3.649 0 1 JHAF O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(F)cc1 96923451 QZZBJIXIULKRDH-JOCHJYFZSA-N 481.505 3.534 0 1 JHAF CC1CCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2cccc3ccccc23)CC1 115172322 MPYAGMCVTTUHIY-QHCPKHFHSA-N 464.591 3.509 0 1 JHAF CC(C)CS(=O)(=O)N1C[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C[C@H](C(F)(F)F)C1 168945323 SHSYAACXYIUJOR-GJZGRUSLSA-N 482.532 3.670 0 1 JHAF Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3Cl)cn2)cn1 169273735 GKUKNUORVOHZBH-UHFFFAOYSA-N 486.845 3.778 0 1 JHAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@]2(CCCN2)CC1 169699404 XANXSIGMXJYCQL-HSZRJFAPSA-N 487.580 3.769 0 1 JHAF S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 205220599 JHRFCGXRLWMAKU-UHFFFAOYSA-N 487.427 3.755 0 1 JHAF Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ncco4)CC3)C2)c2cc(C(F)(F)F)ccc21 253806729 OLVCVHSCGPZHJB-KDYLLFBJSA-N 476.503 3.519 0 1 JHAF C[C@@H]1CC[C@@H]2C(=O)O[C@H](CN3C(=O)c4ccccc4C3=O)CN2[C@H]1c1ccc(Br)cc1 253918665 YRHPTZGPOAODBT-GYPMPWGGSA-N 483.362 3.812 0 1 JHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 299883384 RGEBDOXOQXMILF-NWSQWKLXSA-N 455.942 3.568 0 1 JHAF CCCCOc1cc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2cc1Br 586929167 TUOIRJFTWMJRNC-UHFFFAOYSA-N 453.362 3.720 0 1 JHAF CN1CCN(c2ccc3nc(CCC[S@@](=O)c4ccc(Br)cc4)[nH]c3c2)CC1 586957799 BYXPBHCNTWEWQW-MUUNZHRXSA-N 461.429 3.818 0 1 JHAF CS(=O)(=O)c1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605259 BSDQKLIAUVYSQR-QPPBQGQZSA-N 468.483 3.518 0 1 JHAF CCN(CC)c1ccc(-c2nn(C(=O)c3nn(C)cc3Br)c(=O)c3ccccc23)c(O)c1 587666442 YNUOLSSFJQIBEH-UHFFFAOYSA-N 496.365 3.800 0 1 JHAF CCOc1ccc(-c2nn(C(=O)c3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)cc1OCC 587669220 JQHKZVBYWHKGNG-UHFFFAOYSA-N 492.553 3.953 0 1 JHAF COc1cc(-c2ccco2)cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 653850973 GRMVZBHMTKEADK-UHFFFAOYSA-N 457.486 3.604 0 1 JHAF COc1ccc2c(c1OC)[C@]1(C(=O)c3c(O)cc(O)cc3O[C@H]1c1ccc(O)cc1)N(C)[C@H](C)C2 962617924 BBHYZFQRFWVZHU-SIEABBHJSA-N 477.513 3.909 0 1 JHAF COc1cc2c(cc1OC)[C@](C)(c1cc(F)cc(S(C)(=O)=O)c1)N(C(=O)c1ccccc1N)CC2 963160093 VXMLFGOXDDRFSW-SANMLTNESA-N 498.576 3.791 0 1 JHAF C[C@@H](Oc1ccc(F)cc1)[C@@]1(C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963700961 HCOKWZIZTCNDNV-SIWYKPMXSA-N 492.547 3.622 0 1 JHAF CCOC(=O)CC1(CC(=O)OCC)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963904128 PIGNWMZRZDQQTG-GOSISDBHSA-N 477.554 3.733 0 1 JHAF CC(C)OC[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1)c1ccc(F)c(Cl)c1 1772648149 OGVFPDDATRRYFM-NPPFBWRTSA-N 491.995 3.828 0 1 JHAF C[C@H]1C[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]45C(=O)O[C@]2(C)[C@H]35)OC1(C)C 2356755123 ISARPXXEGLBOLS-MKFAJSTCSA-N 474.638 3.813 0 1 JHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@H]1c1ccc(C)cc1 95569761 HMWNPCNRBHKHAB-IBGZPJMESA-N 450.354 3.993 0 3 JHAF CCC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO 199204583 QEPQXXQHBWEJAK-HXUWFJFHSA-N 499.493 3.673 0 3 JHAF CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(F)cc2)cc1OC 26010220 OZELWFDOJXMBGF-UHFFFAOYSA-N 451.926 3.577 0 1 JHAF COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCOCC4)cc(OC(C)C)c23)n1 28564472 BVMJUIRDTBOZNY-UHFFFAOYSA-N 473.961 3.929 0 1 JHAF Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)N2CCOCC2)c2ccccc2)CC1 40423369 PUGPDYKKGKTOQZ-RDPSFJRHSA-N 468.646 3.909 0 1 JHAF C[C@@H](C(=O)N[C@@H]1CCc2ccccc21)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 40781821 HSUDJYJGWBMESB-FIMBPPNMSA-N 453.542 3.927 0 1 JHAF Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCCCC(=O)NO 43194443 OJAXFYQDXOECDS-AQTBWJFISA-N 456.518 3.839 0 1 JHAF CCCCOC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82069228 UKRXVDSYJGXWGY-OAQYLSRUSA-N 464.518 3.878 0 1 JHAF COc1cc2nc(NCCCCNC(=O)c3cc(F)ccc3C)nc(NC[C@H](C)O)c2cc1OC 82118496 VYUZVSGESDYDIN-INIZCTEOSA-N 485.560 3.509 0 1 JHAF O=C(NCCO)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 82210724 JPWXOHJMQCWAFM-UKILVPOCSA-N 480.605 3.554 0 1 JHAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82219711 YPJHKGJFUCFIKH-PMACEKPBSA-N 459.612 3.919 0 1 JHAF C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 85595284 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3.671 0 1 JHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)co1 82069102 NCKDTTKKZQUDMH-QHCPKHFHSA-N 460.578 3.593 0 1 JHAF CC(=O)N1CCN(C(=O)c2cnc(NCCc3ccc(C)cc3)nc2-c2cccc(C)c2)CC1 82146774 NKNSOFXGRSTIJK-UHFFFAOYSA-N 457.578 3.719 0 1 JHAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2ccccc2F)C1 82151765 WFSOQUGIEQGANK-HKUYNNGSSA-N 453.562 3.602 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 82199324 XWAZGCADKAFJIE-DFCKQENNSA-N 493.604 3.616 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)c2cccnc2SC)C1 82200602 KNWCJTXBYJDBFG-CTNGQTDRSA-N 459.587 3.701 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 82219865 SJFXBHCCUYPCSL-RTWAWAEBSA-N 480.671 3.682 0 1 JHAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCCSC 82220368 FKIPTVDMQUIWEV-FGZHOGPDSA-N 462.656 3.673 0 1 JHAF CN(CCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 84670439 CDLXFBJOHYCXEL-OAQYLSRUSA-N 481.341 3.608 0 1 JHAF 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CO/C1=C\C(C)=C/[C@@H](C)C(=O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)O)OC1=O 169313551 KVGSCPQRSTYYNA-UMLITFKZSA-N 492.609 3.855 0 1 JHAF O=c1nc(N2CCC[C@@H]2c2ccncc2)[nH]c(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 221556507 FHNNRUDYWRTLII-NFBKMPQASA-N 467.577 3.886 0 1 JHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@@H](C)C(=O)OC3CCCCC3)cc2[nH]1 230568202 MLSWKKYTSVUACC-HAWMADMCSA-N 492.532 3.655 0 1 JHAF Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)Oc2ccc(O)c(C(=O)O)c2C)c(O)c1 238780624 OMNIYVRYIFMOTL-UHFFFAOYSA-N 468.414 3.571 0 1 JHAF CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)[C@@H]2[C@@H](C)[C@H]2C)cc1 253644957 JAKUIQCTPLJMHE-XJPBCUSMSA-N 494.636 3.683 0 1 JHAF CS(=O)(=O)CCN[C@H](O)c1ccc(-c2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3c2)o1 299853996 SOEPLYMBUVMPPH-JOCHJYFZSA-N 488.953 3.618 0 1 JHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC 299876242 FHSAMTLIGWVLRK-VFSLUADLSA-N 488.968 3.877 0 1 JHAF CC(C)Oc1cc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2cc1Br 586959580 RXBHULXFAYLKHK-SFHVURJKSA-N 454.346 3.582 0 1 JHAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586962409 WXLNHKUPFDMZOC-DBVUQKKJSA-N 488.635 3.508 0 1 JHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(Cc5csc6nccn56)[nH]c4c3)cc2)CC1 587041193 XCPSBPGQIDBKKY-UHFFFAOYSA-N 499.644 3.905 0 1 JHAF COc1cc(-c2nc3c(Br)cnc(Cl)c3[nH]2)ccc1OCC(=O)NC(C)C 587223096 MBESPFQGMNKIPD-UHFFFAOYSA-N 453.724 3.953 0 1 JHAF COc1ccc([C@]2(COCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587346677 KFNDDJKXVNBGIM-NOZRDPDXSA-N 452.434 3.896 0 1 JHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(I)cc12 587570654 OXIFELBUPSQWME-LAUBAEHRSA-N 485.233 3.806 0 1 JHAF CN1CCN(CCNC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)CC1 653779563 YOCORLIYMDOAII-UHFFFAOYSA-N 473.503 3.761 0 1 JHAF Cn1cccc1CN1CCc2sccc2[C@@H]1c1c[nH]cc(I)c1=N 962401011 VAPBNSAXYVVVHT-GOSISDBHSA-N 450.349 3.646 0 1 JHAF CCOC(=O)c1ncn(C[C@@]2(c3ccc(Cl)cc3)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)n1 962573420 RTKAIHBEPXXTFV-PUAOIOHZSA-N 484.984 3.946 0 1 JHAF COc1c([C@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccc(I)c1F 963228086 MWEBEQHIRQFUFJ-UTKZUKDTSA-N 492.288 3.850 0 1 JHAF NCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772628597 DNGMVDUORRUDEH-UHFFFAOYSA-N 478.915 3.668 0 1 JHAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccc(Cl)c(F)c1 1772650407 GIHQTCMYTBFHSM-JOCHJYFZSA-N 485.947 3.587 0 1 JHAF COc1ccc(CCN2C=N[C@H]3C(=O)NC(Cc4ccc(OCc5ccccc5)cc4)=N[C@@H]32)cc1OC 1857610476 PEUPKQGPACRQGN-VSGBNLITSA-N 498.583 3.635 0 1 JHAF COc1cc2c(cc1OC)[C@H]1C[C@@H](C[C@@H]3[C@@H](O)CCCN13)OC(=O)C=Cc1ccc(O)c-2c1 2356494886 VWCBHUSUACQSIV-NCDVDMNXSA-N 451.519 3.675 0 1 JHAF C[C@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356825987 HHGKPVQSNIVPPF-NKNACFKLSA-N 463.659 3.983 0 1 JHAF COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC 1325418 JFLXFFWRPZGRNQ-UHFFFAOYSA-N 461.561 3.897 0 3 JHAF O=C(N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccccc2)cc1)c1cnccn1 95869136 XFTJPPCXYRAGJO-LAWNVLIOSA-N 473.573 3.572 0 3 JHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1 3811373 YEBZLFZHLWQLRH-KRWDZBQOSA-N 491.422 3.609 0 1 JHAF CN[C@H]1C[C@H]2O[C@@](C)([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 4097380 YFYYWLWHOINTHH-QSDIEOHGSA-N 452.514 3.700 0 1 JHAF biogenic O=C(CNC[C@@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 26496218 IEOQZHNKRYICKA-FQEVSTJZSA-N 472.630 3.857 0 1 JHAF COc1cccc(COc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1 27211469 COJSZUJTKLRWGI-QGZVFWFLSA-N 475.549 3.557 0 1 JHAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)N2CCN(C)CC2)s1 28827413 YTOWKDLRTMAILU-UZLBHIALSA-N 493.624 3.504 0 1 JHAF CN(Cc1ccc(NC(=O)c2ccccc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40565061 XXMOELLDJIUFFS-AREMUKBSSA-N 477.515 3.828 0 1 JHAF CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccc(OC)cc4)cn3)CC2)c2ccccc21 45299710 PQPIDCAYRUDXTM-UHFFFAOYSA-N 495.605 3.616 0 1 JHAF Cc1c(O)cccc1NC(=O)Nc1sc(C(C)(C)C)cc1C(=O)N1CCS(=O)(=O)CC1 66259849 IUPGSJDDQAOBEB-UHFFFAOYSA-N 465.597 3.574 0 1 JHAF COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3cccc(F)c3)CC2)nc1N 72176267 HHUYCTMYZVINSN-UHFFFAOYSA-N 464.501 3.546 0 1 JHAF Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C(F)F 73200589 IGDSOCIGIJWOMQ-UHFFFAOYSA-N 499.540 3.653 0 1 JHAF CCCCOCCCNC(=O)c1ccc(CNC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1 82081679 OUDLLSLBUHMSFM-UHFFFAOYSA-N 479.533 3.937 0 1 JHAF COCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1cccc(C)c1 82147323 JFAJOZITEQNOGE-UHFFFAOYSA-N 464.566 3.524 0 1 JHAF CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)ccc1OC 82196495 HDDSGGJOLIIXFT-GOTSBHOMSA-N 492.572 3.846 0 1 JHAF O=C(NCCO)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82210059 JYAXOAGUAJFREV-FTJBHMTQSA-N 464.606 3.571 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)CNC(=O)OCc2ccccc2)C1 82219164 CXJDANLOAGNXSB-ICDZXHCJSA-N 493.604 3.503 0 1 JHAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95862226 KNPSDLIHJHZPLR-SXGZJXTBSA-N 494.514 3.789 0 1 JHAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccc(F)cc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95864909 DLQPGZNWCDDUSB-XFAGBWLFSA-N 499.583 3.821 0 1 JHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc4c(c2)OCO4)[C@H](CO)N3)c1 95878470 SGBKWQAGQMGIJJ-SSEPRJSISA-N 499.567 3.774 0 1 JHAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1 95899522 JEESTPSHWIKCGY-WPSJIRAHSA-N 483.540 3.913 0 1 JHAF CCOc1ccc(N2C(=O)C[C@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC)N(Cc3ccccc3)C2=O)cc1 98085576 DNZCJUYEVHTOGV-PRDVQWLOSA-N 496.560 3.704 0 1 JHAF CNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn([C@H]4CC[C@@H](OC)CC4)c3n2)cc1 101313227 ZDYYEIJLRMPBFE-XRXFAXGQSA-N 491.596 3.742 0 1 JHAF C[C@@H]1[C@@H]2C3=CC(N4CCN(C)CC4)=CC[C@@H]3[C@H](Cc3ccc(N4CCN(C)CC4)cc32)N1CC1CC1 101966673 JEMXQKURTJYYBB-XISBPEQGSA-N 487.736 3.638 0 1 JHAF C=CC(=O)Nc1ccc2ncnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2c1 103297845 RBCHXTTVPXLCIA-UHFFFAOYSA-N 452.521 3.755 0 1 JHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104267860 LKMRWPJSYVTGPU-JWQCQUIFSA-N 458.647 3.853 0 1 JHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N)nc4)cc23)c1F 113502894 LLKABGXLUDCKEG-UHFFFAOYSA-N 471.489 3.868 0 1 JHAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2OC)n1 113971624 FZLZQVMBGLZHJE-IBGZPJMESA-N 475.592 3.572 0 1 JHAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1ccc(N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)nc1SC1CCCC1 142623909 WFVRDZOGZFDPMV-PIWXMWBSSA-N 497.661 3.553 0 1 JHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)cc2[nH]1 226048202 NBUWPNMXHXGBDR-AREMUKBSSA-N 454.486 3.558 0 1 JHAF O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1 299836437 GTAWNDHRLYTFLJ-UJLGHMMASA-N 484.596 3.643 0 1 JHAF CC(C)C(=O)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1 299837730 PIKGHHDFMNGOLR-QGZVFWFLSA-N 479.455 3.674 0 1 JHAF CCOc1cc(/C=C\c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc(Br)c1OC 586978635 ZLRWQIONMMQTBD-DAXSKMNVSA-N 452.330 3.551 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587026715 MIJCUMZFFKSOGB-DQLDELGASA-N 472.636 3.950 0 1 JHAF CCNC(=O)COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587754082 IYGDYEISMIIBTR-LAJNKCICSA-N 451.336 3.735 0 1 JHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)Oc3c2c(=O)n(C)c2ccccc32)N1 587770306 PSWQESCNRTWAMB-SAHAZLINSA-N 457.299 3.527 0 1 JHAF COc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCCN1CCOCC1 587771245 FSZIQGUGQHNHIH-NYHFZMIOSA-N 479.390 3.931 0 1 JHAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCC(O)CC3)o2)N1C(=O)c1ccccc1 963419472 TWACPMBFLSEZAO-NVQXNPDNSA-N 485.540 3.963 0 1 JHAF CN[C@H](C)C(=O)Nc1cc(-c2cnc3cccc(Cl)n23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772618821 CYWOHIFFMYGOOT-GFCCVEGCSA-N 484.347 3.897 0 1 JHAF Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1 1857543097 FUGSGMMXUVQDOY-NQIIRXRSSA-N 494.669 3.951 0 1 JHAF COc1cc(/C=C/C(=O)NCCCCNC(=O)C23CC4(N)C[C@@](C)(C2)C[C@@](C)(C4)C3)ccc1O 1857617894 JYGOHPPFXGEMSX-VWZBZGQISA-N 469.626 3.505 0 1 JHAF CCCC(=O)O[C@]1(C)CCC(=O)[C@H](C)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)[C@H](O)C[C@](C)(OC(C)=O)[C@H]21 2356463979 UAWCHAMWSBSOGM-BAJZAQRFSA-N 466.615 3.836 0 1 JHAF CN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@@H]2CC(=O)NCc2ccc(F)cc2)no1 2356853515 RGYNHAVMFVTZKN-PKTZIBPZSA-N 464.585 3.920 0 1 JHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)N1C(=O)N(c3cccc(F)c3)C(=O)[C@@]21CC(C)C 15936653 SNAATDOLMDQIDD-VLECTGLKSA-N 463.509 3.755 0 3 JHAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 763263 OVKBTGIABSZYFP-DEOSSOPVSA-N 497.636 3.547 0 1 JHAF CC[C@H](C)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 2108829 QHRPVAVMPKDHJT-QWXGXRTQSA-N 460.534 3.945 0 1 JHAF biogenic CCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)[C@H]2CCCO2)cc1 9532287 IBVNKMOESWLAAV-FCHUYYIVSA-N 469.534 3.564 0 1 JHAF CCOC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21 13732573 BMWKQHPGKPJLPG-XMMPIXPASA-N 493.922 3.982 0 1 JHAF CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21 29038621 JNZBHFXHCIXBOM-HGHGUNKESA-N 494.437 3.634 0 1 JHAF COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCN(C)CC3)cc2)c2cccs2)cc1 29130301 ARDUZGNKOIJBPK-GJZUVCINSA-N 452.620 3.924 0 1 JHAF CC(C)OC(=O)[C@H](C)NC(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3 36379261 DCTPAPJHPANEPG-ROUUACIJSA-N 467.566 3.530 0 1 JHAF CC(C)CCOc1cc(OCCCN)cc(-c2ccc(CCC(N)=O)c(CCC(=O)O)c2)c1 45338139 OZWLYUGAEGEDRY-UHFFFAOYSA-N 456.583 3.941 0 1 JHAF CC(=O)N1CCN(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2ccccc2)CC1 82133137 CGBQFPBBDPVAPS-QRRACGJLSA-N 461.610 3.931 0 1 JHAF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C(=O)[C@H]4NC(=O)[C@@H]1CCCN1 84690135 BDBAVCDEJSRLQL-HIRLCQJUSA-N 458.643 3.768 0 1 JHAF COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(C)cc4s3)c3ccccc3c2=O)cc1 95580792 OCTPZOGBXMZPFC-UHFFFAOYSA-N 499.552 3.681 0 1 JHAF CCc1[nH]c2nc(Sc3ccc4c(N)nc(C)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl 95589708 HOLQAXHKKDDZBO-NSHDSACASA-N 454.991 3.696 0 1 JHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)CC1CC1 95716343 NLOZQMPIFLOJIN-XFAGBWLFSA-N 476.614 3.603 0 1 JHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 95734727 DUJQZBWFZFXOJW-KHCICDEESA-N 465.594 3.536 0 1 JHAF CCCNC(=O)N1CC2(CCN(Cc3ccccn3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95865733 FSAUQKVGTJQDGV-XMMPIXPASA-N 491.636 3.584 0 1 JHAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1 95905156 RFEDLANRFSTBCR-VAMGGRTRSA-N 483.462 3.581 0 1 JHAF Cn1c(N2CCO[C@@H](c3ccc(NC(=O)c4ccccc4)cc3)C2)nc(-c2ccncc2F)cc1=O 113089093 WKQGGFPJJGUVKX-XMMPIXPASA-N 485.519 3.812 0 1 JHAF CNC(=O)c1ccccc1CNc1cc(C(F)(F)F)cc2ncc(N3CCN(C)CC3)cc12 169329648 CJDVAMWPFLGWMR-UHFFFAOYSA-N 457.500 3.977 0 1 JHAF C[C@]1(O)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1 224412441 ANZVSVJXLRSKGN-FQEVSTJZSA-N 463.872 3.853 0 1 JHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CCc2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 299877957 IDIOUTSNJGQLHZ-RCXJIHSJSA-N 493.648 3.682 0 1 JHAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cccc(S(=O)(=O)N(C)C)c3[nH]1)C(=O)OC2 586915232 JKSQRBCOPUNMBM-NTEUORMPSA-N 499.589 3.628 0 1 JHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(F)c(F)c(Br)cc3[nH]2)cc1 586947460 ZJAOAGXCHMWFDX-NSHDSACASA-N 472.311 3.728 0 1 JHAF COc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1OC 586950037 NGOKDGOQHKYNAF-UHFFFAOYSA-N 467.503 3.819 0 1 JHAF COC(=O)c1cc(Br)c2[nH]c(C[C@@](O)(c3nc(C)cs3)C(F)(F)F)nc2c1 587094163 LIVOARFRXCWJIR-OAHLLOKOSA-N 464.263 3.870 0 1 JHAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587259987 PJNIVQUMHPPANH-HNNXBMFYSA-N 470.473 3.563 0 1 JHAF CCOC(=O)C(=O)C[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587810043 SHOKQMWNCHDSLN-WHEQGISXSA-N 464.331 3.897 0 1 JHAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810855 YBGOXXZMQOVNLM-YTEVENLXSA-N 480.330 3.781 0 1 JHAF Cc1cc2cc(Nc3ncc4cc(S(=O)(=O)c5ccc(F)cc5F)c(=O)n(C)c4n3)ccc2[nH]1 653806255 JQCUZVFIJCNUSI-UHFFFAOYSA-N 481.484 3.973 0 1 JHAF CCOc1cccc([C@@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962712019 TVOKUDXKUXNPAZ-WIYYLYMNSA-N 455.404 3.951 0 1 JHAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cn1 963070067 KVCCPEXOHYTHLB-CNNODRBYSA-N 455.486 3.789 0 1 JHAF COc1ccc([C@]2(C)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1CSc1nncn1C 963632032 DXSVZMWPQCWZHM-OWJWWREXSA-N 454.596 3.931 0 1 JHAF Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cc(Cl)c(Cl)c12 1772577872 QZGGHXGKNNVCFF-SNVBAGLBSA-N 492.754 3.960 0 1 JHAF O=C1CCCCN1c1ccc(N2CCc3c(-c4nc[nH]n4)nn(-c4ccc(F)cc4)c3C2=O)cc1 1772592674 NCEBINHOSOFSPQ-UHFFFAOYSA-N 471.496 3.516 0 1 JHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(C(F)(F)F)c4)C3)n2)c1 1772611167 IGQKGAILAKFNHX-UHFFFAOYSA-N 458.444 3.509 0 1 JHAF COc1ncc(-c2ccc3ncc(-c4nnc(C)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F 1857539507 HHWDJQYDXDBKRO-UHFFFAOYSA-N 498.471 3.842 0 1 JHAF COc1cc(OC)cc(Sc2ccc([C@@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)c1 1857561621 CJJJMEFPIHPFRP-CYBMUJFWSA-N 463.567 3.562 0 1 JHAF COc1cc(C(N)=O)cc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3c2)c1 1857643311 SEELAKRBEAAQDW-SFHVURJKSA-N 463.538 3.826 0 1 JHAF Cc1sc2nc(COC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)[nH]c(=O)c2c1C 13865696 HQNZBOSHTJQLBH-UHFFFAOYSA-N 483.571 3.784 0 3 JHAF Cc1cccc(O)c1-c1nnc(CCCCCCCCc2nnc(-c3c(C)cccc3O)n2N)n1N 1855849 GBJZBRLWYWTCOH-UHFFFAOYSA-N 490.612 3.785 0 1 JHAF Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)N4C[C@H](C)C[C@@H](C)C4)n3n2)n1 2969199 PYHHORWXFKXDCL-IAGOWNOFSA-N 477.638 3.930 0 1 JHAF O=C1CCc2cc(S(=O)(=O)N[C@H](C(=O)Nc3ccc(F)cc3F)c3ccccc3)ccc2N1 9610550 SVQHBQYKZRYTPS-QFIPXVFZSA-N 471.485 3.508 0 1 JHAF COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1 13732708 HJQWPSHCCQIVGY-VWLOTQADSA-N 471.561 3.589 0 1 JHAF COC(=O)C[C@H]1c2ccccc2C2=C(C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC 13817692 GKDCPXQLSLEVQI-CSPSMCJWSA-N 474.513 3.930 0 1 JHAF COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 27644547 ULUAWDFRCBTMBH-ZFLSFVSKSA-N 475.497 3.867 0 1 JHAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cc(C)ccn2)CC1 40394297 KVHCYTMDOIWHGJ-UHFFFAOYSA-N 450.004 3.547 0 1 JHAF C[C@H]1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 40477247 NZPXGIMRBBDGSG-ZDUSSCGKSA-N 489.519 3.933 0 1 JHAF CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2ccc(O)cc2C1 43010607 WPHMPNDBLUZOLV-XMMPIXPASA-N 460.622 3.901 0 1 JHAF Cc1c/c(=N\C(=O)NCCN2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccccc2[nH]1 45187174 FYFRUEXDABZCIV-UHFFFAOYSA-N 499.537 4.000 0 1 JHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)C(C)(C)O5)CC3)c2c1 45201408 PKUIATJULABSFZ-VWLOTQADSA-N 490.604 3.641 0 1 JHAF Cc1cnc([C@@H]2C[C@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1 72122695 LFEROJSQMPEGCL-BFQNTYOBSA-N 469.514 3.823 0 1 JHAF Cc1cc(S(=O)(=O)N2C(=O)N[C@@H](c3ccccc3)[C@@H]2C)ccc1NC(=O)c1ccc(N)cc1 73138338 QKRVFRKYNRRINW-KSFYIVLOSA-N 464.547 3.673 0 1 JHAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1OC 82144289 BAJYVSMFPBYDSI-IRXDYDNUSA-N 454.571 3.888 0 1 JHAF CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82198117 RDBVWYAEUUZFRB-VXNXHJTFSA-N 491.588 3.900 0 1 JHAF CC(=O)Nc1cc(-c2c(Nc3ccn(C)n3)nc3ccc(-c4cccnc4C)cn23)nc(C)n1 95554484 YQTDIAJNWCPLOM-UHFFFAOYSA-N 453.510 3.906 0 1 JHAF CN1[C@H]2CC[C@H]1CN(C(=O)N1Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc31)C2 100824492 NKZQORLHBLJGDU-HOTGVXAUSA-N 457.962 3.699 0 1 JHAF CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)[C@H]2[C@@H](C)[C@H]2C)cc1 100918841 JAKUIQCTPLJMHE-XJYWMWMZSA-N 494.636 3.683 0 1 JHAF Nc1ncnc2c1[C@@H](c1ccc(Cl)cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 102000399 IYBJKGKIQCWOOB-CQSZACIVSA-N 486.966 3.846 0 1 JHAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1)C(=O)N1CCC(C)CC1 103623360 VEZQTLNOMMFJEU-GOSISDBHSA-N 454.600 3.796 0 1 JHAF COC(=O)NCC1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cn3)n2)CC1 143371447 JVPKEXKFGDPKAZ-UHFFFAOYSA-N 488.552 3.501 0 1 JHAF CC(=O)N1CCN(CCCCC(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)CC1 169353064 KLXVVCOBKBJKJN-UHFFFAOYSA-N 461.566 3.985 0 1 JHAF CC(=O)Oc1c2c(c(OC(C)=O)c(C(C)C)c1OC(C)=O)C(=O)C[C@@H]1[C@]3(CCC[C@]1(C)C(=O)O3)C2 238735784 YWPXLGCEDJELJZ-ATANMQQVSA-N 486.517 3.817 0 1 JHAF 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 254111119 BCOSTXOXKZBHIP-GCERXZDOSA-N 464.562 3.828 0 1 JHAF CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1 299886344 XAMBICYKYXVATJ-LFXIAJALSA-N 478.633 3.939 0 1 JHAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1 586943678 DPSSMIAPNZCAOV-UHFFFAOYSA-N 455.561 3.974 0 1 JHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587051636 ZUHTZTCUJKTMFE-HJWRWDBZSA-N 450.890 3.583 0 1 JHAF CN(C)S(=O)(=O)c1ccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2c1 587114744 YCZRLAIHWBYPMA-UHFFFAOYSA-N 472.514 3.704 0 1 JHAF COC(=O)[C@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587590066 XAMAKLNCPDLSEX-JIZVJVNCSA-N 469.490 3.665 0 1 JHAF Cn1nc(Br)c2c(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)ncnc21 587653583 JRCYOGPNRNEIIG-UHFFFAOYSA-N 469.249 3.770 0 1 JHAF COC(=O)C[C@@]1(CCNC(=O)OC(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587739399 BAMSKDUHSHDKNM-FKIZINRSSA-N 459.356 3.796 0 1 JHAF COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(-c4ccc(F)cc4)nc32)cc1OC 653861918 ZRCBXQOEOPKFFQ-UHFFFAOYSA-N 492.555 3.691 0 1 JHAF CN(C)C(=O)COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1Cl 962698559 NBIDRJUSAYTSBU-QFBILLFUSA-N 474.838 3.653 0 1 JHAF COc1ccc(OC(=O)n2c(=O)oc3cc([C@]4(C)c5ccsc5CCN4C(N)=O)ccc32)cc1 962714060 QSOAZMRFIGEQSY-XMMPIXPASA-N 479.514 3.912 0 1 JHAF 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O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(F)cc3)CC2)CC1 29125881 PVBJUPPSODEUOO-UHFFFAOYSA-N 452.979 3.616 0 1 JHAF COC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 31905950 FORQRZMCKXEMAR-GOSISDBHSA-N 475.328 3.884 0 1 JHAF C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)c1 40918366 IYQKIGHXOHWEHK-AWEZNQCLSA-N 461.444 3.603 0 1 JHAF CC[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 43071231 XIZZHFSPMWESTN-LCCNJJIFSA-N 472.549 3.590 0 1 JHAF CN(C)C(=O)C(=O)c1nn(C)c2cc(Cl)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12 45373521 GABSKDICOCQBIZ-UHFFFAOYSA-N 484.959 3.732 0 1 JHAF COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)CC2)c1 64664206 QSVAEYPPQGHWID-UHFFFAOYSA-N 465.859 3.860 0 1 JHAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)CC1CCCCC1 95754646 DOOBYGIWRRWMMH-OUDXUNEISA-N 485.669 3.696 0 1 JHAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95797728 OJZQUYYEWYHBHO-FLELFWJISA-N 459.590 3.870 0 1 JHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(Cc2cccnc2)CC1 95865349 QFDGBGLTGRDFOD-RUZDIDTESA-N 497.599 3.690 0 1 JHAF CCOC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@H]1C 95872640 SVRUDDLQEWNAQN-IECBHUPTSA-N 454.567 3.800 0 1 JHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 95899804 WGOQMZSKBVRENS-YTAKYCMFSA-N 471.598 3.584 0 1 JHAF Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C2CC(F)(F)C2)C3=O)cn1 144530417 HTPYICLKDABRCS-UHFFFAOYSA-N 472.467 3.529 0 1 JHAF CN1CC[C@@H](NC(=O)c2ccc(Oc3ccc(F)cc3F)c(-c3cn(C)c(=O)c4[nH]ccc34)c2)C1=O 146714395 DOWUWPUSHQOJHM-HXUWFJFHSA-N 492.482 3.565 0 1 JHAF CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ncc23)c1 146733286 QLYQMTDQCDPCLA-UHFFFAOYSA-N 460.462 3.761 0 1 JHAF NC(=O)Cc1cccnc1CCc1nc(Nc2ccc([C@@H]3CCCNC3)cc2)ncc1C(F)(F)F 147718299 DEIHLCLCWWGZFV-GOSISDBHSA-N 484.526 3.914 0 1 JHAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1 169290334 TVEHCRLWSLJRHO-PUZWTLIVSA-N 480.634 3.705 0 1 JHAF C[C@H]1CN(C)CCc2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)cc21 169345265 PYYVZOAOTZMECL-HASBYKGMSA-N 452.990 3.553 0 1 JHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cn(-c2ccc(Cl)cc2)cn1 226098216 OYVVZWSDLVZFTI-OZVIIMIRSA-N 463.325 3.848 0 1 JHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NC[C@@H]4CCCCO4)c3Cl)C2)cc1 261099865 GCCACSPIAZEBPY-ORYQWCPZSA-N 474.005 3.966 0 1 JHAF COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(Cl)s1 299824604 BMZYRRJVSQNPFA-UHFFFAOYSA-N 462.944 3.502 0 1 JHAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OCCOC(C)C)[C@@H]2c1ccc(O)cc1 299880384 MEXIMEMGJINMEZ-SXCWCXJFSA-N 457.523 3.814 0 1 JHAF CC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@@H](CSCCO)[C@H]2[C@@H]1OC(=O)c1ccccc1 473247531 FFVDFGCSXCTFPA-OGEIMUKPSA-N 490.618 3.795 0 1 JHAF NS(=O)(=O)c1cccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12 587120163 AGNIXWDRESAEGJ-UHFFFAOYSA-N 458.425 3.606 0 1 JHAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cncc(Cl)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177081 OBDXUQROIISCFS-PHIMTYICSA-N 499.953 3.975 0 1 JHAF CCc1ccc2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2CC(=O)O 587341721 XIBCFHZYFHMIJO-BVAGGSTKSA-N 461.445 3.779 0 1 JHAF Cn1ncc2c(N3CCC4(CC3)Oc3cc(O)ccc3C(=O)[C@@H]4c3ccc(F)cc3)ncnc21 587345446 PNWQHYCAOGXZIC-NRFANRHFSA-N 459.481 3.606 0 1 JHAF COC(=O)c1c(CC(=O)O)[nH]c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587345673 JLBGNZKAXUSAEL-OFVILXPXSA-N 467.449 3.856 0 1 JHAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCN4CCOCC4)c(Br)c1)[C@@H](C2)C3=O 587412001 GPNOEBTXUIBBNP-GAJHUEQPSA-N 474.351 3.657 0 1 JHAF Cn1ncc(I)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571969 SUYGPRCPYRNBEA-BEFAXECRSA-N 462.243 3.607 0 1 JHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C2)N1 587766536 GHBICDMIXHNKKV-CJAGKMTESA-N 457.340 3.802 0 1 JHAF CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587770901 RVTTUTHNFFWDSK-PSLXWICFSA-N 474.374 3.581 0 1 JHAF CCOc1c(I)cc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963026907 KSGASDKCCLFDCS-XCLFUZPHSA-N 478.330 3.841 0 1 JHAF CCOC(=O)c1ccc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(OC)c1 963145207 NIGDKHDNLNTJNV-WBVHZDCISA-N 462.524 3.664 0 1 JHAF COC(=O)c1cccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c1 1857559985 WTWKOMMURXBOGF-UHFFFAOYSA-N 496.479 3.992 0 1 JHAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(N4CCCC4)nc3)c(O)cc2Br)C1=O 1857575362 IAXNNHMMNMIUSU-IDUWFGFVSA-N 491.367 3.790 0 1 JHAF Oc1ncnc2c(-n3cc(CCN4CCC(c5cccc(-c6cncnc6)c5)CC4)cn3)nccc12 1857603061 CYMWJZQYPTVZRX-UHFFFAOYSA-N 478.560 3.795 0 1 JHAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H](C)[C@@]23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)[C@H]1OC(C)=O 2356792037 JGIPDQRYFPEIGH-LUHLISHLSA-N 488.577 3.716 0 1 JHAF COc1ccc([C@H](CC(=O)O)[C@H]2N(O)C(C)=C(C)N2Cc2ccc3c(c2)OCO3)cc1OC 2356872522 YZSWTYRYHHDTJU-MHECFPHRSA-N 456.495 3.775 0 1 JHAF CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C 61946982 FCWDYNIYPWBQSX-KOXFWSKDSA-N 466.626 3.577 0 3 JHAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 764841 OFCGTKPCNHIXJS-UGKGYDQZSA-N 466.582 3.621 0 1 JHAF Cc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)cc1C 6718006 DPFWSIICNUMXEQ-PIKZIKFNSA-N 476.617 3.614 0 1 JHAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1ccc(OC)cc1S)CC(C)C 13888806 KWTPIAKKBWNUQT-KNQAVFIVSA-N 458.624 3.671 0 1 JHAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccc(F)c4)CC3)[C@@H]1CO2 26742934 JCJVFLLBDXJJPW-QJOHKBMMSA-N 481.568 3.676 0 1 JHAF CCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O 29415493 UWPOVEJJBXQHRK-NRFANRHFSA-N 454.567 3.781 0 1 JHAF Cc1ccccc1OC[C@@H](O)CN1CCC(C2CCN(C[C@@H](O)COc3ccccc3C)CC2)CC1 45188814 GPDXNGKTIXQJFC-HNRBIFIRSA-N 496.692 3.907 0 1 JHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(OCC)cc1 82193939 DCBNIGINBCHAKL-LGJXGVBJSA-N 450.579 3.897 0 1 JHAF CC(C)(O)C1CCN(Cc2ccc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1 95574265 JBTVGJQDISQGLZ-UHFFFAOYSA-N 486.620 3.993 0 1 JHAF NCc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1 95587137 WZZSMRPQWMDPQL-QHCPKHFHSA-N 484.947 3.945 0 1 JHAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccncc5)CCCCN4[C@H]3CO)cc2)cc1 95877094 GNCMCFQFNIRUHR-IUAQSZDVSA-N 471.601 3.751 0 1 JHAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCCCC3)CC[C@@H]21 95893175 IFOOEWPAOUEVPY-VCOUNFBDSA-N 497.617 3.784 0 1 JHAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)nc3)cc(-n3c(=O)oc4ccccc43)c2)nc1 113542676 BMCDSOJUZHNPHG-UHFFFAOYSA-N 451.486 3.983 0 1 JHAF O=C(O)[C@@H]1[C@H]2CN(c3ccc(C(=O)N4CC[C@H](c5cccnc5)C4)c(SC4CCCC4)n3)C[C@H]21 117752769 IEXLKXKWZOFZGK-MDFGKDKASA-N 478.618 3.908 0 1 JHAF CC1(C)CCN(Cc2ccc(COc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)cc2)CC1 118437593 NAGCAYVXXNJTIS-HSZRJFAPSA-N 475.589 3.649 0 1 JHAF CN1CCN(C23C[C@H](NC(=O)CN4CCCC4)C([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 169298838 JMEBOTPBYJXUEW-FRPUBETFSA-N 486.704 3.935 0 1 JHAF CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(CC)c1=O 205283643 SYUGFUGELINXSH-UHFFFAOYSA-N 452.349 3.611 0 1 JHAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@H](Cc3ccccn3)C2)CC1 261105793 HKFAAWUTTHMCNK-ONTIZHBOSA-N 482.654 3.632 0 1 JHAF O=C(CCCN1c2ccccc2N(Cc2ccc([C@@H](O)C(F)(F)F)cc2)S1(=O)=O)N1CCCC1 299858543 DSDMAEGDPQPCMJ-JOCHJYFZSA-N 497.539 3.756 0 1 JHAF COc1cccc(NC(=O)c2c(NCCO)cc(-c3ccc(Br)cc3)oc2=O)c1 473157266 UWMGZBNWPHWUFI-UHFFFAOYSA-N 459.296 3.734 0 1 JHAF CN(C)CCOc1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587170073 NTRFBDLXNLYFFW-HSZRJFAPSA-N 468.554 3.710 0 1 JHAF CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 587547764 RPIKGCPYPPHYBJ-PGRDOPGGSA-N 452.260 3.988 0 1 JHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587857144 ZYNHXVHJSNVMSJ-PYDTXJQDSA-N 481.387 3.601 0 1 JHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(S(=O)(=O)N(C)C)c1 587864408 ZWCHEICWDSXVCR-UHFFFAOYSA-N 453.442 3.516 0 1 JHAF O=C(O)CN1C=C[C@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2cccc(Cl)c21 962701606 KJQZSJMVHOJSND-UZLBHIALSA-N 470.806 3.759 0 1 JHAF CCOC(=O)c1ccc([C@@]2(c3cccc(CN4CCOCC4)c3)NCCc3c(C)ccnc32)cc1 963067993 BGYBCXSSBFDJOS-LJAQVGFWSA-N 471.601 3.837 0 1 JHAF CC(C)NC(=O)N[C@H]1CC[C@@H](N=c2[nH]c(N(C)CCO)nc3ccc(-c4cccc(F)c4)cc23)CC1 1857642505 URYNZEZTILJOEU-SZPZYZBQSA-N 494.615 3.717 0 1 JHAF CCOC(=O)c1c[nH]c2ccc(-c3cc[nH]c(=N)c3)nc2c1=N[C@H]1CC[C@H](CN2CCCC2)CC1 1911584139 WMOSGGIUGXCLPV-KESTWPANSA-N 474.609 3.769 0 1 JHAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356313661 QLYSCEBJWXFAIS-XJUOHMSHSA-N 456.606 3.883 0 1 JHAF Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1 61908945 JSOSOVQISVPGRJ-QFIPXVFZSA-N 497.539 3.816 0 3 JHAF