smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(O)=NC2=S)cc1 2268889 MORZMSLCFPCUOT-CPNJWEJPSA-N 463.471 4.925 10 50 JJCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1Br 1185944 LYQJKVHKVQOEGD-JXMROGBWSA-N 486.174 4.596 10 50 JJCA Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(O)=NC2=S)cc1 1195149 DUISTVSWODOTSU-FYJGNVAPSA-N 460.515 4.982 10 50 JJCA Cc1cc(C)cc(OCCOc2cccc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c2)c1 13899029 LKOBEPIFSQEQRH-XYDJZCRXSA-N 488.491 4.943 10 50 JJCA O=C1/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC(=S)N1CCC1=CCCCC1 16213966 JYHXMSCOSQDVHP-HMMYKYKNSA-N 450.520 4.743 10 50 JJCA CCCC1=NN2C(=N)/C(=C/c3ccccc3OCCOc3cccc(OC)c3)C(=O)N=C2S1 8452956 QKRAHAIVJDMNGZ-ZQFCNSAKSA-N 464.547 4.572 10 50 JJCA COc1cccc(C[C@@H](C2CCN(Cc3c(O)cccc3OC)CC2)N(C)Cc2ccncc2)c1 299767033 AXOYAKCSNQYHOA-MHZLTWQESA-N 475.633 4.760 10 50 JJCA COc1ccccc1N1C(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N(c2ccccc2OC)C1=S 3130493 QAOYUXWRTTXSFS-UHFFFAOYSA-N 487.581 4.518 10 50 JJCA CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@H](C(C)=O)[C@H](c2ccc(F)cc2)C12C(=O)c1ccccc1C2=O 248376825 DTWLJDCVEGCQOZ-GMQQYTKMSA-N 494.522 4.807 10 50 JJCA Cc1cc(N2CCOCC2)ccc1/C=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)N=C1O 16267093 PUSVGAUDDRRYGN-GZTJUZNOSA-N 460.317 4.645 10 50 JJCA CC[C@H](C)N1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3ccc(C)cn3c2=O)SC1=S 1147583 VYTGRRSHBWQMPG-DEFALTHMSA-N 494.642 4.623 10 50 JJCA O=C(O)c1cccc(COc2ccc(/C=C3/C(=O)N(c4cccc(F)c4)C(=O)N=C3O)cc2)c1 13809785 PTRRLHMVFLRPIY-CIAFOILYSA-N 460.417 4.610 10 50 JJCA CC[C@@H](C)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S 16805357 KBARPUZLQFRCNG-YSGBTYPNSA-N 486.018 4.695 10 50 JJCA Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)c2ccccc2Br)OCCO3)cc1 1160828 MRRIXKRXFVCLSI-UHFFFAOYSA-N 488.359 4.561 10 50 JJCA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=S)N=C2O)o1 2298065 IZVRXSOJLUUANK-LDADJPATSA-N 463.471 4.843 10 50 JJCA CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OC(=O)c1cccc(C)c1 16247640 WFPSAMGYQVWRQD-DEDYPNTBSA-N 476.916 4.728 10 50 JJCA Cc1cc(C)n(C[C@H](O)c2ccc(-n3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)cc2)n1 825148924 ITAWIUZSNDMTLS-VWLOTQADSA-N 461.521 4.749 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4ccccc4F)c4ccccc34)[C@H]21 888090785 UVQLALZLBDRCEJ-NDEPHWFRSA-N 482.559 4.634 10 50 JJCA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)C2=O)cc1 2987743 RYKMEYNZAPTMQY-XKZIYDEJSA-N 489.553 4.776 10 50 JJCA Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)C(=O)N=C2S)cc1 8739940 GDLZAHPOARCLIC-HYARGMPZSA-N 472.522 4.515 10 50 JJCA O=C1/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC(=S)N1C[C@@H]1CCCO1 16791022 YYHGEHOCACUDHT-JVMRMLDLSA-N 471.003 4.637 10 50 JJCA Cc1ccccc1C1=NN2C(=N)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)N=C2S1 32640985 DRXZMVKVZCGYBI-QDLOHUEYSA-N 456.483 4.621 10 50 JJCA Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 1165843 LPSIOLZZDJSMHY-NHDPSOOVSA-N 494.504 4.816 10 50 JJCA CCCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)C(=O)N=C2S1 8452946 DJWOYEKRQIJJAG-HPFDFQMNSA-N 452.511 4.833 10 50 JJCA Oc1ccccc1CN(Cc1cc(Cl)ccc1I)C[C@H]1CCCO1 1192011380 BQGYOCVGPSOLOM-QGZVFWFLSA-N 457.739 4.831 10 50 JJCA COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C3CC3)c3cc(C)ccc32)S1 8431819 HPGSYPPDFRERAG-UHFFFAOYSA-N 489.640 4.606 10 50 JJCA COc1ccc(N2CCN(C(=O)c3cc(-c4cc(OC)ccc4OC)nc4ccccc34)CC2)cc1 8450804 GUBMHRQHUGROGC-UHFFFAOYSA-N 483.568 4.890 10 50 JJCA CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)SC1=S 9363750 RAMRCQHVIVKWRQ-MOSHPQCFSA-N 459.552 4.867 10 50 JJCA N=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(Cc3cccs3)=NN12 16266730 YTVKFHBEVDLHAC-BTWTVLLVSA-N 463.500 4.778 10 50 JJCA Cc1ccccc1OCC1=NN2C(=N)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)N=C2S1 31932569 GZENOLOVHWCVDL-GUOILJMFSA-N 487.497 4.861 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)C(=O)N=C2S1 15855796 NHSXCJCPKBJXHH-ANDFITQPSA-N 482.587 4.572 10 50 JJCA COCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(C)c2)SC1=S 2671715 YDRCEIQSAWVGFZ-KGENOOAVSA-N 465.600 4.704 10 50 JJCA CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(Br)c1OCc1cccc(C)c1 16264943 MAPNNRXBTCYEGO-PFOSVVTISA-N 499.390 4.984 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c1 15987973 CNMBEYAZXFHTTF-DEDYPNTBSA-N 479.583 4.532 10 50 JJCA Cc1[nH]c2ccc(Br)cc2c1/C=C1\C(=O)NC(=S)N(CCC2=CCCCC2)C1=O 16213394 NAEMIOAFVDTVHU-LDADJPATSA-N 472.408 4.756 10 50 JJCA C[C@@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)C1 15229550 LNIIMAPVYXMTKD-YZSDCBCWSA-N 490.654 4.578 10 50 JJCA CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(OCC)c1 1184260 FQSQESLDDOOAAS-GXDHUFHOSA-N 465.358 4.622 10 50 JJCA CCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1 239434028 YXFBPOCDYLARAW-ZRBLBEILSA-N 485.923 4.598 10 50 JJCA O=[N+]([O-])c1cc2c(cc1[C@H](Nc1ccccn1)c1cc(Cl)c3cccnc3c1O)OCO2 4450530 KLNFBRDDVBWRFP-FQEVSTJZSA-N 450.838 4.827 10 50 JJCA O=C1NC(=O)N(c2ccc3ccccc3c2)C(=O)/C1=C\c1c[nH]c2ccc(Br)cc12 16193510 LIJFIWMRLALSAZ-GRSHGNNSSA-N 460.287 4.750 10 50 JJCA CCN(CC)c1ccc(CN2C[C@@H](NCc3cc(C)ccc3C)C[C@H]2C(=O)NCc2cccnc2)cc1 32541335 KNJZLYGPJAMGIU-JDXGNMNLSA-N 499.703 4.594 10 50 JJCA Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3cc(Br)ccc3O)N(c3ccccc3)O[C@H]2C1=O 230008445 HSDWLWOJDSTNLY-BHDDXSALSA-N 479.330 4.514 10 50 JJCA COc1cc(Br)cc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)c1O 16677755 XNTGEAGDPOCNMQ-JOCHJYFZSA-N 494.393 4.669 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(Br)ccc4O)[C@H]3C2=O)cc1 101074973 MCTZZBJYGKWRPP-BHIFYINESA-N 479.330 4.514 10 50 JJCA C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S 3652487 HKVSWGORHPHEIW-IEOAWGNMSA-N 488.594 4.862 10 50 JJCA COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C3CC3)c3ccc(C)cc32)S1 8431816 QBPSZUJLKPDOAT-UHFFFAOYSA-N 489.640 4.606 10 50 JJCA Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCC[C@@H](C)C4)nc4ccccn4c3=O)SC2=S)cc1 33578939 IZAJWGYPNCPOCR-ALDSOSFCSA-N 490.654 4.641 10 50 JJCA Cc1nn(-c2ccccc2)c(O)c1C(c1ccc(O)c(O)c1)c1c(C)nn(-c2ccccc2)c1O 100913495 SNUXSTMSPHWCSJ-UHFFFAOYSA-N 468.513 4.677 10 50 JJCA CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(Cl)c(Cl)c3)C[C@H]2c2ccccc2O)n1 653992 UGNZEUGYQBTRAX-KRWDZBQOSA-N 474.304 4.815 10 50 JJCA O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)c2ccccc12 4411270 TVWOWDDBXAFQDG-QURGRASLSA-N 458.473 4.607 10 50 JJCA in-vitro CC1=NN(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1 103790331 BYQAZQDXEGLFJG-RIYZIHGNSA-N 467.650 4.659 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC4CCCCC4)c4ccccc34)[C@@H]21 1772500550 HVMXXHQWMOYKQX-HHHXNRCGSA-N 456.590 4.627 10 50 JJCA Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c(C)c1 1189824 RHEXUBXNCFGXND-NDENLUEZSA-N 454.573 4.652 10 50 JJCA COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3ccc(O)cc3)C2=O)cc1 22341602 COZDQBFQAZBVAI-HMMYKYKNSA-N 456.589 4.801 10 50 JJCA O=c1c2cc(I)ccc2nc(/C=C/c2cccnc2)n1CCc1ccccc1 9076584 MYJQGLVWKYLKMV-DHZHZOJOSA-N 479.321 4.809 10 50 JJCA CCc1ccccc1NC(=O)CCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S 16116077 CSFRAFLEXRDMFF-RCCKNPSSSA-N 470.616 4.886 10 50 JJCA O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(c2cccc(Cl)c2)C1=O 1909829 LSDJTGQJIZBPMI-YPKPFQOOSA-N 451.754 4.831 10 50 JJCA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 238901350 LMCZNLCTHQTFPL-VXNXHJTFSA-N 461.949 4.766 10 50 JJCA O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(Br)cc1 1198436 LROMZPPDBGKTEQ-KPKJPENVSA-N 456.148 4.587 10 50 JJCA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 238900763 JUCJQPXQYLYHBW-SMIHKQSGSA-N 461.949 4.766 10 50 JJCA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cccc(OC)c2O)CC1 12386337 CBXOWEIEFGBZNL-UHFFFAOYSA-N 451.485 4.808 10 50 JJCA Cc1c(N2C(=O)/C(=C/c3c(F)cccc3Cl)SC2=S)c(=O)n(-c2ccccc2)n1C 1215446 ZUNLWBKKTBRQGO-BOPFTXTBSA-N 459.955 4.683 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4ccc(F)cc4)c(OC)c3)C(=O)N=C2S1 15837936 GWOIQBMECJWPOB-ACKDDNJSSA-N 480.521 4.863 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4[N+](=O)[O-])c(OC)c3)C(=O)N=C2S1 22241593 GCSSEZJEQIGVKI-BMXMFTLKSA-N 493.545 4.992 10 50 JJCA N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(COc3ccccc3)=NN12 30718943 MZQNFEYABFHHID-YIFJCWOOSA-N 473.470 4.553 10 50 JJCA C[C@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)C1 15229553 LNIIMAPVYXMTKD-CKCICUHISA-N 490.654 4.578 10 50 JJCA O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1SCCO)C(=O)c1ccccc1C2=O 12377230 YVMZUWINIZAOCN-UHFFFAOYSA-N 455.894 4.591 10 50 JJCA CCCCCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3c(C)cccn3c2=O)SC1=S 1795427 QRBHDTGTRYDQSO-CYVLTUHYSA-N 470.664 4.631 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1 3864821 IUVTZZNGYGVDBS-HKWRFOASSA-N 484.599 4.794 10 50 JJCA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2c(O)cccc2OC)CC1 14992500 NSGXFDYTFPGVPR-MUUNZHRXSA-N 489.660 4.768 10 50 JJCA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)N=C2O)o1 1206136 PQPWUETYVDHZLP-XDHOZWIPSA-N 461.430 4.987 10 50 JJCA COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)cc2)cc1 22258175 PPYDWJPOFVMIFX-CHZLXFOVSA-N 481.595 4.694 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1C 1142955 PUYYKYHFODSMQI-STZFKDTASA-N 493.610 4.922 10 50 JJCA N=C1/C(=C\c2ccc(Br)o2)C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN12 8411440 AEGFMMXHZWIWST-NMDMLPMTSA-N 459.369 4.878 10 50 JJCA CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1c(C)nn(-c2ccc(Br)cc2)c1O 16672045 MYHIZHOMEOUJCG-UNOMPAQXSA-N 451.324 4.763 10 50 JJCA CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1 137939331 MNVNKWBDLWRIBB-VXNXHJTFSA-N 483.495 4.644 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1C 33315488 KGEVPTIQPMTVAQ-UDWIEESQSA-N 479.583 4.532 10 50 JJCA Cc1c(Cl)cccc1N1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)NC1=S 1135765 ONKCJGWBOSTKME-VGOFMYFVSA-N 474.767 4.724 10 50 JJCA CC[C@@H](C)Oc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br 12342308 FGGGUNMYRWFCLJ-YUSFRKCESA-N 477.355 4.597 10 50 JJCA O=C1/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC(=S)N1CCC1=CCCCC1 96499405 JYHXMSCOSQDVHP-HKWRFOASSA-N 450.520 4.743 10 50 JJCA CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S 2293320 URHBPORDKYZICM-VXPUYCOJSA-N 486.018 4.697 10 50 JJCA CC(C)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S 2695427 OCXFZSYPXCBNSK-VXPUYCOJSA-N 486.018 4.553 10 50 JJCA O=C1N=C(O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 17045618 OAESRWZQBCWASH-MHWRWJLKSA-N 471.252 4.822 10 50 JJCA CCN(Cc1ccncc1)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 205744098 IGRGLGHQFJOWOD-UHFFFAOYSA-N 454.482 4.689 10 50 JJCA CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1ccccc1O 11789622 SFHPNLRSHFZNLJ-YADHBBJMSA-N 492.670 4.734 10 50 JJCA O=C(Nc1cccc(N2CCN(CCc3ccccc3)CC2)c1)c1cccc(Cn2ccnc2)c1 1875350763 ZTOZVBGYIKIFBL-UHFFFAOYSA-N 465.601 4.548 10 50 JJCA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(Br)ccc3O)N2C1=O 2461587 AGBRUVDNPLVZRT-GHTZIAJQSA-N 468.351 4.714 10 50 JJCA O=C1/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1 26965173 HTMKFKPLRVUDMP-QNGOZBTKSA-N 484.606 4.708 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccc([N+](=O)[O-])cc4)cc3)C(=O)N=C2S1 15855848 FFUIOJTUYXTFGC-JRCZNVDKSA-N 493.545 4.862 10 50 JJCA CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc12 22215980 UJMGOSLYIWJDNA-CPNJWEJPSA-N 481.371 4.832 10 50 JJCA COCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(F)c2)SC1=S 33931908 JLPMXBOLDRRSPN-KGENOOAVSA-N 483.590 4.925 10 50 JJCA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(Br)ccc3O)N2C1=O 4012851 AGBRUVDNPLVZRT-NQIIRXRSSA-N 468.351 4.714 10 50 JJCA CN1C(=O)/C(=C\c2cccc(OCCOc3ccc(Br)cc3)c2)SC1=S 6578285 UYKFAEKHLGBLPZ-SFQUDFHCSA-N 450.379 4.738 10 50 JJCA CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(c5ccccc5)SC4=NC3=O)o2)cc1 15800584 DBLVYMWMSHSXNV-BEHXWQCNSA-N 470.510 4.791 10 50 JJCA O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)c2ccccc12 245189324 TVWOWDDBXAFQDG-UHFFFAOYSA-N 458.473 4.607 10 50 JJCA Cc1cccc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)n1 1775972094 VLWUVOFGLZRUJN-MHZLTWQESA-N 465.557 4.520 10 50 JJCA O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 2288058 QEVYIXMWSFXXCC-MHWRWJLKSA-N 487.320 4.783 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCc4cccc(Cl)c4)c4ccccc34)[C@H]21 1775971811 NNHWBONZUZDCGY-MHZLTWQESA-N 484.987 4.758 10 50 JJCA CCCOc1cc(N(CC)CC)ccc1/C=C1/C(=O)NN(c2ccc(Br)cc2)C1=O 16667791 XLYRCSWKTHYLFR-ZHZULCJRSA-N 472.383 4.546 10 50 JJCA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1 2805999 UUOGUPWCJKKAMM-XKZIYDEJSA-N 489.553 4.776 10 50 JJCA O=C(Nc1cccc(N2CCC(NCCCn3ccnc3)CC2)c1)c1cccc(C(F)(F)F)c1 12149569 ZLDSYBMDNRSLNC-UHFFFAOYSA-N 471.527 4.803 10 50 JJCA Cc1cnc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)s1 1775972421 ZOIBYWKRSUSLMG-DEOSSOPVSA-N 471.586 4.582 10 50 JJCA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)o1 2828173 WBYNTHSHYJOTRL-JLFKZYKSSA-N 487.497 4.839 10 50 JJCA CCCCCCN1C(=O)/C(=C/c2c(N3CCC[C@@H](C)C3)nc3ccccn3c2=O)SC1=S 21475740 DBBZRSGMXKCRDJ-JFPYRBRCSA-N 470.664 4.712 10 50 JJCA COc1cc2c3c(c1)-c1c(ssc1=S)C(C)(C)N3C(=O)/C2=C1\SC(=S)NC1=O 2419209 QARDGBCMNCSMGF-XFXZXTDPSA-N 464.640 4.669 10 50 JJCA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Cl)c3C)C(=O)c3ccccc3C2=O)cc1 239164908 NDQPSLACEYGVTM-ZRBLBEILSA-N 485.923 4.652 10 50 JJCA CCOc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C2=O)cc1 1203708 NKTNWQRLMUZRIP-CPNJWEJPSA-N 477.429 4.769 10 50 JJCA O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 7003455 AXDDBEBHFGWJOP-BOPFTXTBSA-N 495.850 4.633 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)ccc1OCc1ccccc1F 13895853 SISXJSDJFFFKLU-JEWPXRFISA-N 478.427 4.595 10 50 JJCA CCN1C(=O)/C(=C\c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)SC1=S 6470433 SCFZVUBIXUGBGH-GZTJUZNOSA-N 484.020 4.646 10 50 JJCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]32)c1 169617571 YGHVOHCIIRCSPE-ZLNRFVROSA-N 485.923 4.652 10 50 JJCA O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NC1CCCCCC1 888104938 RFVCCBIPZORIOE-UHFFFAOYSA-N 454.574 4.803 10 50 JJCA CSc1ccc(C(=O)c2coc3ccc(O)c(CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c23)cc1 225422787 BVSYARSDXOZTMN-MJGOQNOKSA-N 486.593 4.872 10 50 JJCA biogenic Cc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)c1 19793127 UFSGJHMUZBESER-UHFFFAOYSA-N 462.468 4.674 10 50 JJCA CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)cc1 100415407 MNVNKWBDLWRIBB-HJOGWXRNSA-N 483.495 4.644 10 50 JJCA O=C1NC(=S)N=C(O)/C1=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 1219399 BDGKLCLXEJAIDG-UHFFFAOYSA-N 471.800 4.814 10 50 JJCA COc1ccc(CCN2C(=O)/C(=C/C3=Cc4ccccc4O[C@@H]3C)SC2=S)cc1OC 1476908 BOCQJGIBWYVJBZ-YZLQOSHFSA-N 453.585 4.855 10 50 JJCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cc(Cl)ccc4C)C(=O)[C@@H]32)cc1 101090089 HBOZCCLXYMBKFN-ZRBLBEILSA-N 485.923 4.652 10 50 JJCA COc1cc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1 32694343 RSOUTWHIVWJWGV-XDHOZWIPSA-N 477.991 4.994 10 50 JJCA CCOc1c(I)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OC 1114773 HVFRNHBEYUNILF-ZSOIEALJSA-N 477.389 4.556 10 50 JJCA CCCOc1c(Cl)cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc1OC 2968706 AESLUGAGVAECHZ-OVCLIPMQSA-N 459.842 4.552 10 50 JJCA CCc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100366121 YXFBPOCDYLARAW-VABKMULXSA-N 485.923 4.598 10 50 JJCA CN(C)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(N(C)C)cc2)N2NC=NC2=N3)cc1 6135909 CJNBKOGEAQOCCM-KAYWLYCHSA-N 464.573 4.623 10 50 JJCA CCCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OCC 22478387 PCWZZZVVPXTOCU-QNGOZBTKSA-N 451.519 4.760 10 50 JJCA Cc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)C2=O)cc1 1214073 PAJASJDGZDCIML-HYARGMPZSA-N 457.442 4.989 10 50 JJCA COc1ccc(O)c(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1 12037545 ULEQXKPVCQKXCH-DEOSSOPVSA-N 494.661 4.691 10 50 JJCA O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)c1cc2ccc(OCc3ccccc3)cc2[nH]1 749265867 MKCLQGNZKJQPEK-UHFFFAOYSA-N 473.548 4.777 10 50 JJCA C[C@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)C1 15229555 LNIIMAPVYXMTKD-NYJQUMRFSA-N 490.654 4.578 10 50 JJCA COc1ccc(/C=C2/C(=O)N(c3cccc(Cl)c3Cl)C(=O)N=C2O)c(OC)c1OC 1132637 PINRGVHBVPIBOG-PKNBQFBNSA-N 451.262 4.526 10 50 JJCA COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3nc4ccccc4s3)C2=O)cc1 16115923 APESCBZQAKIHEK-QGOAFFKASA-N 497.623 4.703 10 50 JJCA CC(C)Cc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)s1 17161134 BRPYFCPFCQZPKM-UVTDQMKNSA-N 467.041 4.620 10 50 JJCA COc1cccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c1O 14883092 SSPOUHOPDPIYGP-AREMUKBSSA-N 480.628 4.537 10 50 JJCA CCOc1ccccc1N1CCN(Cc2cc(Br)cc(Br)c2O)CC1 16662930 VZLUJMKSSCKKGL-UHFFFAOYSA-N 470.205 4.638 10 50 JJCA CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC 1155379 AGILDBFVGWJULL-BFERYNQYSA-N 456.926 4.809 10 50 JJCA CC(/C=C1\SC(=S)N(CCCC(=O)N2CCN(c3ccccc3)CC2)C1=O)=C\c1ccccc1 8820582 YHPLMYCALSKPCJ-JBUYWFNTSA-N 491.682 4.963 10 50 JJCA O=C(C1=CN(c2cc(Cl)cc(Cl)c2)c2cc(F)ccc2S1(=O)=O)N1CCCCC1 263617779 POQDEGHYNAPLBG-UHFFFAOYSA-N 455.338 4.912 10 50 JJCA NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)cc2)C1 918371143 FBXFOLVXXQNUTL-QFIPXVFZSA-N 480.568 4.640 10 50 JJCA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2c(O)cccc2OC)CC1 14992499 NSGXFDYTFPGVPR-NDEPHWFRSA-N 489.660 4.768 10 50 JJCA COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(=O)Oc1ccccc1 16712624 ZQZIDPFBQPTZBU-BKUYFWCQSA-N 481.551 4.674 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4cccc5[nH]ccc45)c4ccccc34)[C@H]21 1775965353 CPUYZIVUMTWCBK-NDEPHWFRSA-N 475.552 4.908 10 50 JJCA Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Sc3nnc4c(n3)[nH]c3ccccc34)c2)cc1 1896472 YLMITAAPQSPPEU-UHFFFAOYSA-N 477.571 4.781 10 50 JJCA COc1cc(/C=C2\C(=O)N(c3ccccc3F)C(=O)N=C2O)c([N+](=O)[O-])cc1OCc1ccccc1 15856983 WNHDOKWQWDCPRA-BOPFTXTBSA-N 491.431 4.828 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)cc1[N+](=O)[O-] 2533008 RFKAFIQYNUIXAF-UNOMPAQXSA-N 466.544 4.677 10 50 JJCA O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 1184023 ZYRLBGBQHGAJIP-UHFFFAOYSA-N 470.231 4.800 10 50 JJCA O=C1/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 1814314 DOUQKYLTTXTXEA-AXLKIAQESA-N 474.412 4.642 10 50 JJCA CCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(C)Cc3ccccc3)C2=O)cc1 9030170 XRZFKJRFDLKSDM-PGMHBOJBSA-N 454.617 4.725 10 50 JJCA CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4C)[C@H]3c3ccc(N(C)C)cc3)C2=O)cc1 136430955 JLZYOXVPSOBRAM-KKUQBAQOSA-N 471.557 4.511 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(Sc3ccccc3)nc12 13648356 BXMAJOFIWHGJLQ-UEIJICEPSA-N 495.651 4.534 10 50 JJCA CCc1nnc(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)s1 9472094 HWGXBUWWNXRCFR-ACCUITESSA-N 452.652 4.562 10 50 JJCA O=C1/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])SC(=S)N1c1ccccc1 15768734 CMMANRANYLCHFH-XMHGGMMESA-N 498.563 4.768 10 50 JJCA COC(=O)c1ccccc1-c1ccc(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)o1 13943249 RZYZRGFBHLZUQE-IVTJCWFQSA-N 462.531 4.933 10 50 JJCA O=C1N=C(O)/C(=C\c2ccccc2OCc2cccc(F)c2)C(=O)N1c1cccc([N+](=O)[O-])c1 15836899 KXAONCCIGNRIPU-UDWIEESQSA-N 461.405 4.820 10 50 JJCA Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)N=C2O)cc1 2302208 YWZMKMVFPOMIIB-GZTJUZNOSA-N 451.822 4.687 10 50 JJCA COc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 1829170 UWKPXBDJELUXAB-UDWIEESQSA-N 496.522 4.817 10 50 JJCA O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C(F)(F)F)o2)cc1 2995836 USDDOGIVVBFMAB-BOPFTXTBSA-N 470.359 4.692 10 50 JJCA O=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(O)=NC(=S)N1CCC1=CCCCC1 1149350 NLQLJYJMHHNRKZ-HMMYKYKNSA-N 450.520 4.743 10 50 JJCA CCOc1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)c(Br)cc1OC 16116036 JABLINDELBPREO-IUXPMGMMSA-N 465.394 4.653 10 50 JJCA COc1ccc(N2CCN(C[C@@H](O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 20110081 PUECVCSPYSIXSA-KNSFSRGUSA-N 476.661 4.725 10 50 JJCA O=C(COc1ccccc1)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1O 1169900 QIYPSJBTWQBWJK-QFIPXVFZSA-N 463.877 4.787 10 50 JJCA O=C1N=C(O)/C(=C\c2cc(Br)ccc2OCc2cccc3ccccc23)C(=O)N1 1215443 XSXYJICKHCQZIU-UHFFFAOYSA-N 451.276 4.771 10 50 JJCA CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c(CN(C)C)c1O 4531412 IDOCQZWNPSZARR-UHFFFAOYSA-N 457.452 4.994 10 50 JJCA COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OCc1c(Cl)cccc1Cl 22478457 BRKUPYLGFZPCDV-BWJAEMROSA-N 461.330 4.830 10 50 JJCA Oc1ccccc1CN1CCC(c2nnc(SCCc3ccccc3)n2C[C@@H]2CCCO2)CC1 14982463 MWILSOJBUOMURR-DEOSSOPVSA-N 478.662 4.877 10 50 JJCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(Cl)c1O 16156485 YICMUIWUGSLWQI-WZUFQYTHSA-N 489.233 4.783 10 50 JJCA CCc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 101099900 YXFBPOCDYLARAW-YTFSRNRJSA-N 485.923 4.598 10 50 JJCA O=C(CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccc2c(c1)OCO2 1181675 RDVOGAOACUZEEK-VCHYOVAHSA-N 460.964 4.689 10 50 JJCA COc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c(O)c1 20256026 ISWMXURISHTDCB-HHHXNRCGSA-N 480.628 4.537 10 50 JJCA COc1ccc(O)c(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1 12037489 PINUEAPBGNSMBG-MUUNZHRXSA-N 485.628 4.924 10 50 JJCA CC(/C=C1\SC(=S)N(CCC(=O)Nc2ccc3c(c2)OCO3)C1=O)=C\c1ccccc1 12342797 NGEVRKXBVGXSCH-VONWDDPXSA-N 452.557 4.592 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1C 13810522 KGEVPTIQPMTVAQ-NDENLUEZSA-N 479.583 4.532 10 50 JJCA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1C 25581437 ZGLPGDMKVYSDEK-FYJGNVAPSA-N 493.610 4.922 10 50 JJCA CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1 169618138 MNVNKWBDLWRIBB-SMIHKQSGSA-N 483.495 4.644 10 50 JJCA CCc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)o3)C2=O)cc1 16161659 GILNPLSAJGBWGS-XLNRJJMWSA-N 486.528 4.869 10 50 JJCA N=C1/C(=C/c2cn(Cc3ccccc3[N+](=O)[O-])c3ccccc23)C(=O)N=C2SC(c3ccco3)=NN12 16193453 MZZNLOSFPZKUOK-QLSUFNALSA-N 496.508 4.858 10 50 JJCA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc([N+](=O)[O-])cc1O 8763424 QTTRILPZEADEEV-SFQUDFHCSA-N 477.589 4.762 10 50 JJCA COc1ccc(/C=C2/SC(=S)N(c3ccccc3I)C2=O)cc1 2997612 LEWMKONBTZTWMH-XNTDXEJSSA-N 453.326 4.706 10 50 JJCA CC[C@H](C)N1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3c(C)cccn3c2=O)SC1=S 16713856 JZPCUWPKMREXAB-IZQLPPHKSA-N 478.643 4.923 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)cc1F 16265179 SEYKVBKYECIZQZ-RABNJEPRSA-N 492.576 4.767 10 50 JJCA CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4O)N(c4ccccc4)O[C@H]3C2=O)cc1 229967799 ALABFLUHXVUNGN-ISJGIBHGSA-N 458.514 4.622 10 50 JJCA COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)c[nH]1 1875316307 HUPYXDCDKRQJER-UHFFFAOYSA-N 455.517 4.518 10 50 JJCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]23)c1 8435087 YGHVOHCIIRCSPE-VJBWXMMDSA-N 485.923 4.652 10 50 JJCA CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)SC1=S 9310386 CXIAWRKCFCSXAW-UDWIEESQSA-N 456.589 4.551 10 50 JJCA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4cc(Br)ccc4O)N(c4ccccc4)O[C@H]3C2=O)c1 230028816 IRMJANOKFATPBX-BHDDXSALSA-N 479.330 4.514 10 50 JJCA COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccc(N(C)C)cc1)N1NC=NC1=N2 638008 JVJUKJLDUWZDFU-IZZNHLLZSA-N 451.530 4.565 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3cc(Br)cc(OC)c3O)SC2=S)cc1 1193620 DPXBWTDGMLJTOO-NVNXTCNLSA-N 452.351 4.578 10 50 JJCA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(Br)ccc3O)N2C1=O 2461585 AGBRUVDNPLVZRT-WIYYLYMNSA-N 468.351 4.714 10 50 JJCA CCOC(=O)c1oc2c(CN3CCC[C@H](C)C3)c(O)ccc2c(=O)c1-c1ccccc1OC 9033598 NLCQKVNXTOXWTL-INIZCTEOSA-N 451.519 4.583 10 50 JJCA biogenic CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl 22298633 OOWSJPSYSSDHEV-HMHNVIDESA-N 477.742 4.946 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)cc1F 33928336 SEYKVBKYECIZQZ-IGEFUOJOSA-N 492.576 4.767 10 50 JJCA COc1cc([C@@H]2CC(=O)Oc3c2c2nc4ccccc4nc2c2ccccc32)ccc1OCC(=O)O 217852131 ZYXLBBGRFNSZOG-SFHVURJKSA-N 480.476 4.849 10 50 JJCA biogenic CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(OC)c(Br)c3)C2=O)cc1 6492058 XWGGLRKPDFLOBR-GDNBJRDFSA-N 497.267 4.983 10 50 JJCA COC(=O)c1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4cccc(F)c4)cc3)C2=O)cc1 1178505 HIRWXMSOVIXJBQ-HYARGMPZSA-N 474.444 4.698 10 50 JJCA O=C(O)CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S 2688248 GRRPJYNPSSPTIV-CPNJWEJPSA-N 494.554 4.514 10 50 JJCA O=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(O)=NC(=S)N1c1ccc(Cl)cc1 16225312 BERMZOOJTUTLGT-LDADJPATSA-N 452.879 4.711 10 50 JJCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(O)=NC2=S)cc1 2877848 LUUULYXDNDGZDJ-QGOAFFKASA-N 463.471 4.925 10 50 JJCA O=C(Nc1cccc(N2CCC(NCc3cn4cccnc4n3)CC2)c1)c1cccc(C(F)(F)F)c1 11838995 GOCBDOAFJYZRFJ-UHFFFAOYSA-N 494.521 4.759 10 50 JJCA COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1OC 15799680 FVIMJZSPTXQFIB-WOJGMQOQSA-N 496.532 4.953 10 50 JJCA CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)S2)CC1 22496939 WZLDMQSUFQQCNV-QJOMJCCJSA-N 486.597 4.785 10 50 JJCA COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)[C@H]2C1=O 245329242 YRJJLAGRSUMRBJ-KCZVDYSFSA-N 485.323 4.759 10 50 JJCA CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)ccc1OC(=O)c1ccccc1 3864247 DDSXUOGVNAWSAY-JCMHNJIXSA-N 470.481 4.809 10 50 JJCA Cc1c(/C=C/c2nc3ccc(I)cc3c(=O)n2C)c2ccccc2n1C 8817536 VOCBLXCZGTZLCA-PKNBQFBNSA-N 455.299 4.509 10 50 JJCA O=C1/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1 16116029 SCWGWULFAXESKP-XLNRJJMWSA-N 498.633 4.751 10 50 JJCA COc1cccc(C[C@H](C2CCN(Cc3c(O)cccc3OC)CC2)N(C)Cc2ccncc2)c1 299767032 AXOYAKCSNQYHOA-HHHXNRCGSA-N 475.633 4.760 10 50 JJCA CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(c5cccs5)SC4=NC3=O)o2)cc1 16213539 GHIDMGFSLZBKPM-YZQMTWDLSA-N 476.539 4.852 10 50 JJCA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(Br)ccc4O)N(c4ccccc4)O[C@H]3C2=O)cc1 229881596 MCTZZBJYGKWRPP-BHDDXSALSA-N 479.330 4.514 10 50 JJCA CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 1181655 PNIQEEXBWKOYNP-AQTBWJFISA-N 474.991 4.747 10 50 JJCA O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1cccc(F)c1 22239177 MFALAAPZOLMRLB-RGVLZGJSSA-N 495.850 4.633 10 50 JJCA CCc1cccc(C)c1-n1c(C)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c1C 15012842 HDEHUPZQRFLIMX-HMAPJEAMSA-N 461.562 4.935 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CCCC3)nc12 1145283 RTKMJOHTHRQKOR-MNTXUITRSA-N 476.627 4.566 10 50 JJCA CCc1ccc(/C=C2\SC(=S)N(CCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1 11847446 GZLAQIYKGWRGJJ-MTJSOVHGSA-N 454.661 4.925 10 50 JJCA C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S 2520590 HKVSWGORHPHEIW-ZHTGWBIJSA-N 488.594 4.862 10 50 JJCA Cc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 13546563 IUXBWCXMJBZOPE-CIAFOILYSA-N 450.882 4.749 10 50 JJCA O=C1/C(=C/c2c(NC3CCCCC3)nc3ccccn3c2=O)SC(=S)N1C1CCCC1 16731600 PIPMZEFVAVJBOP-JXAWBTAJSA-N 454.621 4.583 10 50 JJCA CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br 1153331 AFTSMAGAGWSXRW-SWEABUAFSA-N 457.324 4.601 10 50 JJCA Cc1c(Cl)cc(C(C)C)c(O)c1CNC(=O)CSc1nnc(-c2cccs2)n1C 16381997 ASYFWTAYWYWVTO-UHFFFAOYSA-N 451.017 4.743 10 50 JJCA CCc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O 239433929 YTKROFSERJIPEH-ZRBLBEILSA-N 485.923 4.598 10 50 JJCA COc1cc(/C=C2/C(=O)N(Cc3ccccc3)C(=O)N=C2O)ccc1OCc1ccccc1F 16212541 HLRWKTXKAXVYNC-DEDYPNTBSA-N 460.461 4.916 10 50 JJCA CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1c(C)nn(-c2ccc(I)cc2)c1O 16672141 GRZBKHOCHQHCHN-UNOMPAQXSA-N 498.324 4.605 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CCCC3)nc12 1145279 RTKMJOHTHRQKOR-SWEXZPIWSA-N 476.627 4.566 10 50 JJCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@H](C)Cc3cncs3)CC2)c1 12054942 QKTLBHWZHYVCRR-GOSISDBHSA-N 450.608 4.594 10 50 JJCA Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCCCC4)C3=O)c3ccccc32)c1 2293426 FIXMLAKARUDZJK-FCQUAONHSA-N 491.638 4.884 10 50 JJCA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1 8400627 RKNXSRZNFGBGMM-UDWIEESQSA-N 462.483 4.628 10 50 JJCA CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)ccc1OC(=O)c1cccs1 22309235 MBIQDVYJZPRNFI-UNOMPAQXSA-N 476.510 4.870 10 50 JJCA COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4nccnc4c3)N(Cc3ccccc3O)C2)cc1 12099745 BAPDJFMQZDUQPR-RDGATRHJSA-N 486.597 4.718 10 50 JJCA CCCCc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)s1 17163099 QKVHMFSOQVCDDY-KAMYIIQDSA-N 467.041 4.764 10 50 JJCA CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 1155191 BNUUQJSXMMXUFY-HMHNVIDESA-N 477.742 4.946 10 50 JJCA O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(c2ccc(Br)cc2)C1=O 1231043 LJRAXLJORVRKBQ-YPKPFQOOSA-N 496.205 4.940 10 50 JJCA COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12 245309370 CIQOCJARJXPGFH-YIPGRGJBSA-N 498.966 4.911 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3cc4c(cc3Br)OCO4)SC2=S)cc1 1188359 AIZRLNJNQYYVSQ-APSNUPSMSA-N 450.335 4.592 10 50 JJCA CN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C(=O)N(C)C1=O 1191459 OBCTWGSKOZFYQR-UHFFFAOYSA-N 498.160 4.769 10 50 JJCA Oc1ccccc1CN1CCC(c2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)CC1 12164366 ADYMXIJXWQBSCA-QHCPKHFHSA-N 464.635 4.683 10 50 JJCA CCCCN1C(=O)/C(=C2\SC(=S)N(CC(C)C)C2=O)c2cc(Br)ccc21 16731372 AFVUSLPKMAPXPB-NXVVXOECSA-N 453.427 4.823 10 50 JJCA CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2cccc(OC)c2)SC1=S 22257871 CJPLGZWORUFANO-XSFVSMFZSA-N 459.589 4.773 10 50 JJCA O=C(O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(Br)c4)C(=O)N=C3O)o2)c1 15723317 RRHCWOKMIIRTSK-BOPFTXTBSA-N 481.258 4.914 10 50 JJCA COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccccc2Cl)[C@@]12C(=O)Nc1ccccc12 245309366 CIQOCJARJXPGFH-OSSDZZHWSA-N 498.966 4.911 10 50 JJCA Cc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OS(C)(=O)=O)SC2=S)cc1 3001277 AZIPDKNEGBDNOR-YBEGLDIGSA-N 484.418 4.502 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1 19912643 FNNBILABLKSZJQ-XSFVSMFZSA-N 479.583 4.614 10 50 JJCA COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)SC1=S 2984675 XJUYLIXWPAQLRU-UNOMPAQXSA-N 494.432 4.884 10 50 JJCA COc1cc(Br)cc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)c1O 16677754 XNTGEAGDPOCNMQ-QFIPXVFZSA-N 494.393 4.669 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(O)=NC2=S)cc1 8997536 IPFJMYFPCFPUAB-FYJGNVAPSA-N 476.514 4.683 10 50 JJCA COc1ccc(-c2ccc(/C=C3\C(=O)NN(c4ccc(Cl)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1 16215682 CCIKHXAXHNIHDA-OQLLNIDSSA-N 474.256 4.632 10 50 JJCA CCCN1C(=O)/C(=C/c2c(N[C@H](C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S 8779026 PSFXOQUHABBYGI-BAACNHRGSA-N 464.616 4.787 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 12382039 PGNKSKIGNYBXEY-IXNLWNGPSA-N 482.949 4.843 10 50 JJCA Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)cc1 2355071 TZCKZKUVQUHKOH-VHXPQNKSSA-N 499.617 4.752 10 50 JJCA CCCCC1(C)OC(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)O1 15799606 AWIQGQWOAXFLTD-UHFFFAOYSA-N 469.490 4.962 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(Br)c1OC(C)=O 33333962 LGTBNYSAWVUANP-LZYBPNLTSA-N 463.715 4.843 10 50 JJCA Cc1ccc2nc(N3CCC(C)CC3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1 1167387 MDHLFNOFUQDICY-STZFKDTASA-N 490.654 4.641 10 50 JJCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(N3C[C@@H](C)C[C@H](C)C3)nc12 8922902 MFDKMMPDBCXAKC-BXRKRMDBSA-N 482.675 4.629 10 50 JJCA O=C1N=C(O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1c1ccc2c(c1)OCO2 1174057 CFQBOPNVOBWKLF-CIAFOILYSA-N 465.465 4.925 10 50 JJCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1nc(-c2ccccc2)cs1 1767905 HRBGXQHLPVUWJC-ODLFYWEKSA-N 495.607 4.769 10 50 JJCA CCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)N=C2S1 9045118 JXJTZWKENBTVIR-FQGGWLGYSA-N 454.939 4.957 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4ccccc4F)c4ccccc34)[C@@H]21 888090784 UVQLALZLBDRCEJ-MUUNZHRXSA-N 482.559 4.634 10 50 JJCA O=C1/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC(=S)N1C[C@@H]1CCCO1 16266896 SWEMPJNLHYGITJ-DNTCVELPSA-N 471.003 4.637 10 50 JJCA COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2OC)cc1 1162173 GIJJPJOEPOYPMA-QJOMJCCJSA-N 498.535 4.590 10 50 JJCA COC(=O)CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S 1190662 XWNUIXOPSRPZCN-XDHOZWIPSA-N 477.991 4.692 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4F)c(Cl)c3)C2=O)cc1 16247319 AUHFQPUFLKCNPI-PDGQHHTCSA-N 478.863 4.673 10 50 JJCA COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N/C=C1\C(=O)N(c2ccc(C)cc2)N=C1C 100502126 OOKHTYFGXUQQFD-JWGURIENSA-N 476.558 4.523 10 50 JJCA COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccc(N(C)C)cc1)N1NC=NC1=N2 638002 JVJUKJLDUWZDFU-UIOOFZCWSA-N 451.530 4.565 10 50 JJCA COc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5cccs5)cc4c3)CC2)c1O 14968085 BZFHSNLNIXBYIS-UHFFFAOYSA-N 492.597 4.622 10 50 JJCA O=C1NN(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12 16265219 XYIXHMFTLSZXBJ-HMAPJEAMSA-N 472.342 4.914 10 50 JJCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1C[C@H]1CCCO1 2533010 IIMIBDHAXBJHIW-UEXNTNOUSA-N 453.614 4.981 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 16247603 PPBCGEYLVWDCPG-DUIHUKNUSA-N 489.340 4.860 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1 11667038 NUEHYMYJNWVHIX-MTJSOVHGSA-N 470.660 4.762 10 50 JJCA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)c1 15073952 YYQKQILYJQWSHF-NRFANRHFSA-N 450.579 4.766 10 50 JJCA COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)cc2)cc1OC 16267549 OGTCCXGUNKUQAP-MTJSOVHGSA-N 481.551 4.917 10 50 JJCA CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCOc1cccc(OC)c1 22257565 QOCULIDBDNKUIZ-KGENOOAVSA-N 459.589 4.773 10 50 JJCA Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1cccc(C(=O)O)c1 2826864 QCYIDWCUHGPOOG-GZTJUZNOSA-N 498.322 4.766 10 50 JJCA O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1 3864822 NSPZWGPIOFEQFR-RGEXLXHISA-N 454.573 4.785 10 50 JJCA O=C(O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4)C(=S)N=C3O)o2)cc1Cl 15685591 WETBJOIOAYPEBW-LFIBNONCSA-N 452.875 4.970 10 50 JJCA CN(C)c1ccc(/C=C2/c3cc([N+](=O)[O-])cc(C(=O)O)c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 104035425 KLCMJCGHEHRSAA-APSNUPSMSA-N 476.401 4.745 10 50 JJCA O=C(C1=CN(c2ccc(F)c(Cl)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCCCC1 263618349 SNMVPWIJTULNJW-UHFFFAOYSA-N 455.338 4.912 10 50 JJCA CC1CCN(c2ccc(CNC(=O)N3CCn4c(nnc4-c4ccc(Cl)cc4)C3)cc2)CC1 1875323397 HBQGMWHRGDEABT-UHFFFAOYSA-N 465.001 4.560 10 50 JJCA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O 1832508 KNJGIJBMFHFMMJ-BAACNHRGSA-N 464.616 4.787 10 50 JJCA COc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc(I)c1OC 2306463 KWYMFCFSWYSREY-NTUHNPAUSA-N 468.674 4.943 10 50 JJCA COc1cccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=S)c1 9334980 COJVVUWAYOCKDI-UCQKPKSFSA-N 467.550 4.530 10 50 JJCA Oc1c(Br)cc(Br)cc1CN1CCN(c2cccc(Cl)c2)CC1 16662854 QXMRSXZOSXMNJJ-UHFFFAOYSA-N 460.597 4.893 10 50 JJCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@@H]32)cc1 101481327 FOHKZZTYFWSEOG-GVAUOCQISA-N 479.532 4.814 10 50 JJCA O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1ccccc1Cl 1738118 PMVRPYRXYIQNKZ-ZROIWOOFSA-N 453.770 4.649 10 50 JJCA COc1cc(C(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(N(C)C)cc2)cc(OC)c1OC 1216511 KEJKWKIHOWYGJS-QHCPKHFHSA-N 459.546 4.770 10 50 JJCA CCN(CC)P(=N/N=N/c1nc2ccccc2n2nnnc12)(N(CC)CC)N(CC)CC 8444146 PATHUSBMTYXTQI-YYDJUVGSSA-N 459.543 4.643 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1 8842846 XZJXAPUSWVFWQK-PDGQHHTCSA-N 451.276 4.684 10 50 JJCA O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\Nc1nnc(-c2ccc(Cl)cc2Cl)s1 12428716 YMQGLZFAIZHYFF-JYRVWZFOSA-N 494.747 4.744 10 50 JJCA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)cc1 22358370 YBPMQJBWUJCIPL-LFVJCYFKSA-N 488.613 4.877 10 50 JJCA O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 169420783 SJMOHJFCZHUNAC-PWRODBHTSA-N 492.314 4.689 10 50 JJCA Cc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1 8871721 RXKZVLWMCCRWPS-HKWRFOASSA-N 457.573 4.519 10 50 JJCA O=C1[C@H]2[C@@H](c3cc(Br)ccc3O)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1ccccc1 137880193 FMXXKQPNYONAHS-PWRODBHTSA-N 499.748 4.859 10 50 JJCA O=C1/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC(=S)N1c1ccccc1Cl 1152639 QINPXDCSPRVFKM-FOWTUZBSSA-N 452.879 4.711 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)C2=O)cc1Cl 9322176 CHLQDVQYYUZQQR-YBEGLDIGSA-N 485.279 4.926 10 50 JJCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CCCC3)nc12 1145277 RTKMJOHTHRQKOR-AWZALFRUSA-N 476.627 4.566 10 50 JJCA CCCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C)ccn3)c2C)C(=O)N(c2ccccc2)C1=S 8396095 XADHFYWICKRSFZ-CJLVFECKSA-N 458.587 4.751 10 50 JJCA CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S 2304304 UQDOFJOVCJNODR-MRCUWXFGSA-N 483.590 4.573 10 50 JJCA O=C1/C(=C\NCCCNC2CCCCC2)C(c2ccccc2)=NN1c1nc2ccccc2s1 13284597 GSTQCFJEGUXFEH-UZYVYHOESA-N 459.619 4.833 10 50 JJCA CCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1 1204181 OMCYCIJCJNEGBG-VCHYOVAHSA-N 463.964 4.604 10 50 JJCA Cc1csc(NC(=O)CCCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)n1 8914627 SCGFOKVTZHPQOE-ZROIWOOFSA-N 482.450 4.834 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)ccc1OCc1ccccc1 15800468 HGIFMDJYVGCRAL-ICALIKLASA-N 468.538 4.942 10 50 JJCA O=C(C1=CN(c2ccc(C(F)(F)F)cc2)c2cc(F)ccc2S1(=O)=O)N1CCCCC1 263616409 INDHIARIBRLJDE-UHFFFAOYSA-N 454.445 4.624 10 50 JJCA Cc1cccc(N2C(=O)/C(=C/c3cn(CC(=O)NCc4ccco4)c4ccccc34)C(O)=NC2=S)c1 883634 CRJLOYMPGJWXJU-LPYMAVHISA-N 498.564 4.531 10 50 JJCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccc(OCc2cccc(F)c2)c1 16156463 LXUQQBOLDFMAFN-BKUYFWCQSA-N 495.304 4.834 10 50 JJCA CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc23)CC1 19791824 FLCXWRPIJAACBH-UHFFFAOYSA-N 466.887 4.975 10 50 JJCA CCn1c(-c2ccc(Br)cc2)cnc1SCc1ccc(S(=O)(=O)NC)cc1 1875310786 CDWHDOFTNMSTMQ-UHFFFAOYSA-N 466.426 4.533 10 50 JJCA CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Cl)c1O 1185870 AJGJVGCTLRZFRZ-UXBLZVDNSA-N 471.749 4.582 10 50 JJCA O=C1[C@H]2[C@H](C(=O)N1c1cccc3ccccc13)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 102195779 DMRDWXZVPTTZTC-GVAUOCQISA-N 473.484 4.535 10 50 JJCA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 245238189 FRDITJHYSUICSB-SMIHKQSGSA-N 461.949 4.766 10 50 JJCA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2c(O)cccc2OC)CC1 11754259 YSNVEFFPRNFTNW-UHFFFAOYSA-N 451.485 4.808 10 50 JJCA CCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1OC)N(C(C)=O)c1ccccc1-2 683725 TZZRFEYUINNBPS-DEOSSOPVSA-N 479.606 4.950 10 50 JJCA Cc1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1C 16183093 SEFZSYRJRQXEEQ-IWIPYMOSSA-N 483.524 4.592 10 50 JJCA COc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4F)C(=S)N=C3O)c2C)c([N+](=O)[O-])c1 16213618 AWYVXAUXMDPDFU-GZTJUZNOSA-N 494.504 4.822 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCc4ccccc4)c4ccccc34)[C@H]21 1775971651 KLTUAXLLPFIHEI-LJAQVGFWSA-N 478.596 4.537 10 50 JJCA Cc1ccc(N2C(=O)N=C(O)/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)cc1 8738851 LICHYHVGCGPWBN-KGENOOAVSA-N 456.454 4.779 10 50 JJCA CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@H](C(C)=O)[C@H](c2ccccc2F)C12C(=O)c1ccccc1C2=O 248382782 YDBZXRIHCLXMNT-GMQQYTKMSA-N 494.522 4.807 10 50 JJCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc(C)c([N+](=O)[O-])c4)c3C)C2=O)cc1 6179578 QUQOSPGGXGTUHV-XKZIYDEJSA-N 472.501 4.540 10 50 JJCA COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3cc(C)ccc32)S1 8817003 UGZCPJOSPGKPOP-UHFFFAOYSA-N 491.656 4.852 10 50 JJCA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1 2141803 GZRJCYVPKHGRLM-MTJSOVHGSA-N 476.510 4.937 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)ccc1OC(=O)c1cccs1 15800552 JNVCOMHDMCCKRR-HELPIZENSA-N 488.550 4.643 10 50 JJCA CN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc23)CC1 19791512 NPRPIRJQCBEOAN-UHFFFAOYSA-N 452.860 4.585 10 50 JJCA biogenic Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(N3CCCC3)o2)C(O)=NC1=S 1101004 LPWDIFGBWAZAOA-RVDMUPIBSA-N 460.353 4.622 10 50 JJCA O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1 2789089 MLOMLLXPXUOCEZ-UHFFFAOYSA-N 451.910 4.790 10 50 JJCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C(=O)NC2=S)cc1 2873462 GMURYYUMLUVQGT-LDADJPATSA-N 496.928 4.528 10 50 JJCA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(N3CCCC3)cc2)CC1 14993577 AEALRMXUJPSXLF-GDLZYMKVSA-N 485.676 4.616 10 50 JJCA CN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)c2cc(Br)ccc21 32629540 CXHWNXIMOMIBAP-XSFVSMFZSA-N 472.342 4.724 10 50 JJCA Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCCCC4)nc4ccc(C)cn4c3=O)SC2=S)cc1 33732768 ZLQXMIWXSIXZOJ-KGENOOAVSA-N 490.654 4.703 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3CCC(C)CC3)nc12 2281652 CEILSHGKDWRDPK-HKWRFOASSA-N 482.675 4.773 10 50 JJCA COc1ccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccc(OC)cc34)CC2)cc1 6296228 GFGWRVQUZCFZEJ-UHFFFAOYSA-N 497.551 4.610 10 50 JJCA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCN(c2ccccc2)CC1 8951590 ASQHOBJCUQEJEU-DYTRJAOYSA-N 485.700 4.859 10 50 JJCA CC[C@H](C)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S 2695409 UCGLMXKTLMGAMO-UUPHZHHOSA-N 486.018 4.695 10 50 JJCA O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 13765417 RWBSKTKSSIZQDB-FNQVVVRFSA-N 474.412 4.642 10 50 JJCA CCOc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c1O 64045173 ADHZMNDTPLMWGN-QFIPXVFZSA-N 482.650 4.794 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)ccc1OCc1ccc([N+](=O)[O-])cc1 1215203 MVRDJPSMSFDYGS-FYJGNVAPSA-N 487.468 4.998 10 50 JJCA CC(C)CN1C(=O)N(CCc2ccccc2)C2(CCN(C/C=C/c3ccc(N(C)C)cc3)CC2)C1=O 14740416 MEOQCXOJOBLIIN-DHZHZOJOSA-N 488.676 4.763 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 229968829 MJQICELWPUGOSS-TZRRMPRUSA-N 461.949 4.766 10 50 JJCA O=C(O)c1cc(-c2ccc(/C=C3/C(=O)N(Cc4ccccc4)C(=O)N=C3O)o2)ccc1Cl 15769636 JZVYGOKAZMHRGP-GZTJUZNOSA-N 450.834 4.801 10 50 JJCA CC[C@H](C)N1C(=O)/C(=C\c2c(NCc3ccc(OC)cc3)nc3ccc(C)cn3c2=O)SC1=S 33436668 VYTGRRSHBWQMPG-DORSJAEJSA-N 494.642 4.623 10 50 JJCA O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCCC3)C2=O)c2ccccc21)Nc1ccccc1Cl 2695436 HMHBAYZPVMUEBP-MRCUWXFGSA-N 498.029 4.839 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C(=O)N=C2S1 15855781 IYSOCPQCIUQCAH-GUOILJMFSA-N 493.545 4.992 10 50 JJCA COc1ccccc1OCCOc1ccc(Br)cc1/C=C1/SC(=S)N(C)C1=O 22184946 HANQVEIXMRBNLC-LDADJPATSA-N 480.405 4.747 10 50 JJCA CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O 6214594 KQXMXHNWINRMCO-LJQANCHMSA-N 495.475 4.513 10 50 JJCA COc1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)cc2OC)cc1 100750579 FMFQADRTUHUXOC-JJIBRWJFSA-N 458.514 4.968 10 50 JJCA COCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S 2938580 FISUMEQSYODSPK-WQRHYEAKSA-N 494.978 4.683 10 50 JJCA COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(=O)c1cccc(Br)c1 15011513 RKSSGBMGIQPBAY-CXUHLZMHSA-N 464.362 4.508 10 50 JJCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1C[C@@H]1CCCO1 16805282 IIMIBDHAXBJHIW-LSPINASFSA-N 453.614 4.981 10 50 JJCA CN(Cc1ccccc1)C(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775972298 WJIFGXZRVIHRTI-LJAQVGFWSA-N 478.596 4.837 10 50 JJCA Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)c1C 2969270 JEJHUGUOIUAFRZ-UDWIEESQSA-N 462.437 4.957 10 50 JJCA N=C1/C(=C/c2ccc(OCCOc3ccccc3)c(Br)c2)C(=O)N=C2SC=CN12 16213379 KQZMWWCEWBXGME-OMLAYDHKSA-N 470.348 4.684 10 50 JJCA O=C1/C(=C/c2ccc(N3CCOCC3)cc2)C(O)=NC(=S)N1c1cccc(Cl)c1Cl 1155141 CBJGHIOHHJWWNL-NTCAYCPXSA-N 462.358 4.502 10 50 JJCA CCN(CC)c1ccc(/C=C2/SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1 2314358 YAMAFBOJZPWZNU-CJLVFECKSA-N 455.027 4.979 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccccc4OC)cc3)C(=O)N=C2S1 15855867 JKUZDFUBTXTAMT-IMKFMKBKSA-N 478.574 4.962 10 50 JJCA CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=O)N=C2O)ccc1OCC(=O)Nc1ccccc1 16246720 KHGDSSGDJTYLHZ-RCCKNPSSSA-N 485.496 4.610 10 50 JJCA O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1O 36073943 VBWZSEGAMZZDHO-APSNUPSMSA-N 498.369 4.837 10 50 JJCA COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)c1O 12055732 OAHFEPAOKAFZLZ-QHCPKHFHSA-N 474.642 4.575 10 50 JJCA O=C1/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(O)=NC(=S)N1c1ccc(Cl)cc1 1133720 BERMZOOJTUTLGT-PDGQHHTCSA-N 452.879 4.711 10 50 JJCA COCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S 19800479 QDLASEKCTCQBCX-XSFVSMFZSA-N 453.564 4.916 10 50 JJCA Cc1cccc(NC(=O)COc2ccc(/C=C3/C(=O)N(c4ccc(F)cc4)C(=O)N=C3O)cc2)c1 16225794 BKMYNUQUFRHRSV-HYARGMPZSA-N 473.460 4.658 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)ccc1OCc1cccc(F)c1 16156421 PNXGDNYVOWLZQF-UDWIEESQSA-N 491.431 4.828 10 50 JJCA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1 1165062 SALDPLRWBABLIU-CIAFOILYSA-N 493.610 4.860 10 50 JJCA COc1ccccc1C(=O)Nc1cccc(N2CCC(NCc3cccc(F)c3F)CC2)c1 11839679 ABWQZJYJMMTMME-UHFFFAOYSA-N 451.517 4.984 10 50 JJCA COc1cccc(OCCOc2cccc(/C=C3/C(=N)N4N=C(c5ccccc5)SC4=NC3=O)c2)c1 15800280 ZJHZYUSEEVBJMX-CLKZTBQTSA-N 498.564 4.820 10 50 JJCA CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S 1789107 OEWNWWRDATUEAD-DQRAZIAOSA-N 479.627 4.824 10 50 JJCA CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c2cc(Br)ccc21 2695638 ZTAMDRVTGLTOKN-ZCXUNETKSA-N 489.416 4.596 10 50 JJCA Cc1ccc(C2=NN3C(=N)/C(=C/c4ccc(-c5ccc(C(=O)O)cc5)o4)C(=O)N=C3S2)cc1 13940318 XKESRJUTDWOHDN-QDLOHUEYSA-N 456.483 4.621 10 50 JJCA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(N(C)C)cc3)C2)c1 170615716 NSWKZGZZPQISOT-AREMUKBSSA-N 479.602 4.618 10 50 JJCA O=C1Nc2ccc(Br)cc2/C1=C\c1nc2ccccc2c(=O)n1Cc1ccccc1 32629526 SLHJDPBGYJAXIR-CPNJWEJPSA-N 458.315 4.700 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)ccc1OCc1ccccc1F 1174944 JDMIZZIWTVDODS-XDHOZWIPSA-N 462.433 4.626 10 50 JJCA CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc(Br)c1O 2996529 RGJHZHZNYGMNOJ-QPEQYQDCSA-N 499.239 4.600 10 50 JJCA CCOc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4cccc(C(=O)O)c4)cc3)C2=O)cc1 8771718 MKDKEOQAOFOPFG-HZHRSRAPSA-N 486.480 4.869 10 50 JJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccc(C(=O)O)c1 1818878 TYYWMUXBHFUOLK-ATVHPVEESA-N 460.964 4.658 10 50 JJCA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1ccc(N(C)C)cc1)CC2 11791531 XWZYWHSHOIGFPW-FTJBHMTQSA-N 475.658 4.848 10 50 JJCA COc1cccc(O)c1CN1CCC([C@H](Cc2ccc(F)cc2)N(C)Cc2cn(C)nc2C)CC1 14964565 RHEVDGJJLUKICC-SANMLTNESA-N 480.628 4.537 10 50 JJCA COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc(C(C)C)c2O)cc1 3620712 YYCWCDCZBCISSC-UHFFFAOYSA-N 496.006 4.811 10 50 JJCA COc1ccc(/C=C2/C(=N)N3N=C(SCc4ccccc4)SC3=NC2=O)cc1Br 15229724 QPCVTOZOSDXHJE-UJADIJFVSA-N 487.404 4.968 10 50 JJCA Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCC[C@H](C)C4)nc4ccccn4c3=O)SC2=S)cc1 33578941 IZAJWGYPNCPOCR-SXZORUHJSA-N 490.654 4.641 10 50 JJCA CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3F)c3ccccc32)SC1=S 16730365 XGQCSUCQXKXJIR-DQRAZIAOSA-N 497.617 4.963 10 50 JJCA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 245326841 MAUORQKITLUXHE-TWJOJJKGSA-N 471.557 4.593 10 50 JJCA CCCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 2207544 LWTLJHAYCKATKO-LGMDPLHJSA-N 453.614 4.765 10 50 JJCA CCOCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(C)cc3)c3ccccc32)SC1=S 2695135 IWYWQCUZYJVXFM-MRCUWXFGSA-N 452.601 4.540 10 50 JJCA CCC(=O)N1c2ccc(C)cc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C 8435081 KMJGWDCFYRBBPP-UHFFFAOYSA-N 477.629 4.606 10 50 JJCA O=[N+]([O-])c1cc2c(cc1[C@@H](Nc1ccccn1)c1cc(Cl)c3cccnc3c1O)OCO2 15016971 KLNFBRDDVBWRFP-HXUWFJFHSA-N 450.838 4.827 10 50 JJCA COc1ccccc1NS(=O)(=O)c1ccc(N/C=C2\C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc1 8575649 UEBLXNDGQGHTBR-KQWNVCNZSA-N 490.585 4.831 10 50 JJCA Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1 101482120 TUAPIZKMWPQYEQ-YTFSRNRJSA-N 485.923 4.652 10 50 JJCA CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 14754865 RAUPKQDFCLDUHY-SOFGYWHQSA-N 489.664 4.506 10 50 JJCA O=C1C[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)[C@H]1Sc1ccccc1Cl 299819934 GLDDJXYFHWRGPI-UKILVPOCSA-N 499.057 4.732 10 50 JJCA O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1nc(-c2ccccc2)cs1 2954830 PDRDSKFWEQJUHF-YVLHZVERSA-N 455.561 4.789 10 50 JJCA O=C1/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2)SC(=S)N1Cc1ccccc1 9296638 FQKNSOLALDSEAE-RCCKNPSSSA-N 467.593 4.856 10 50 JJCA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2c(O)cccc2OC)CC1 12151780 QERJOGYFLHAUHU-MUUNZHRXSA-N 489.660 4.768 10 50 JJCA CCCC1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4cccc(OC)c4)c(OCC)c3)C(=O)N=C2S1 16247790 LADHBKITLTVSCU-OEEDQDNFSA-N 492.557 4.732 10 50 JJCA CCCCCN1C(=O)/C(=C2\SC(=S)N(CCC)C2=O)c2cc(Br)ccc21 16730975 SINCXXPDOAEZLX-NXVVXOECSA-N 453.427 4.967 10 50 JJCA CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)ccc1O[C@H](C)c1ccccc1 16193572 FZHUBMGLNQNEAB-KMYAOZERSA-N 470.525 4.887 10 50 JJCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OC(=O)c1cccs1 8829813 GRXWCRHRPKWVKZ-RGEXLXHISA-N 490.537 4.595 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(O)=NC2=S)cc1 1204465 HAEGUWWSAALBBL-CIAFOILYSA-N 476.514 4.683 10 50 JJCA Oc1ccccc1CN1CCC(c2nnc(SCc3ccc(F)cc3)n2C[C@H]2CCCO2)CC1 14990066 ZJJHAKLUPASQEQ-HSZRJFAPSA-N 482.625 4.974 10 50 JJCA CCOc1ccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=S)cc1 9335002 HFFQZBWGXWJUEC-JLPGSUDCSA-N 481.577 4.920 10 50 JJCA CCN(CC)c1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c(OC)c1 684115 BNDRURAPUJDDNM-HSZRJFAPSA-N 465.579 4.559 10 50 JJCA CCOC(=O)c1ccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)cc1 8431730 VLPIINJALGIUSO-UHFFFAOYSA-N 467.566 4.615 10 50 JJCA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1 27017149 KQKUDSWXDACLJK-QJOMJCCJSA-N 474.586 4.631 10 50 JJCA CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2cccc(C(=O)O)c2)C1=O 2829206 NBOJTLXQEVUKSW-MHWRWJLKSA-N 464.362 4.952 10 50 JJCA O=C1[C@H]2[C@@H](c3cc(Cl)cc(Cl)c3O)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 136643185 GOSURHXZEBZUIP-QKNQBKEWSA-N 473.287 4.889 10 50 JJCA COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCc1ccc(Br)cc1 13942251 WCGVNPUBVPURCN-LICLKQGHSA-N 450.379 4.868 10 50 JJCA COC(=O)C1=C(C(=O)OC)N(c2ccccc2)/C(=C2/C(=S)C(C)(C)Nc3ccccc32)S1 100324397 NOPCCWNEAVTRRJ-FXBPSFAMSA-N 466.584 4.740 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCCc4ccccc4)c4ccccc34)[C@@H]21 1772500937 OVSQTEFUCIJTQE-SSEXGKCCSA-N 492.623 4.927 10 50 JJCA COc1cc(/C=C2\C(=O)NN(c3cc(Cl)ccc3OC)C2=O)ccc1OCc1ccccc1F 12371137 RAABIAMQRYSJIH-WOJGMQOQSA-N 482.895 4.537 10 50 JJCA CCOC(=O)COc1c(/C=C2\SC(=S)N(c3c(C)cccc3CC)C2=O)cccc1OC 1135948 JMJAWKPZQAKDEI-UYRXBGFRSA-N 471.600 4.914 10 50 JJCA COc1ccc([C@H](NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1OC 6425855 GCLJYXCLTDTIIC-DEOSSOPVSA-N 478.932 4.896 10 50 JJCA O=C1/C(=C\c2c(NC3CCCCC3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1 16247579 AVNNAKNRCXMHTK-HEHNFIMWSA-N 490.654 4.883 10 50 JJCA COc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4)C(=S)N=C3O)c2C)c([N+](=O)[O-])c1 1139230 GVZVOFKMUIHARX-XDHOZWIPSA-N 476.514 4.683 10 50 JJCA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 245238190 FRDITJHYSUICSB-VXNXHJTFSA-N 461.949 4.766 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)Nc4ccccc4)c4ccccc34)[C@@H]21 1772500879 NJEFCQLFFUXVJF-HHHXNRCGSA-N 450.542 4.817 10 50 JJCA O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cc(Cl)c(O)c(Cl)c1 1186598 CTRUDERMAQFRDL-XBXARRHUSA-N 462.141 4.837 10 50 JJCA Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(Br)cc3)C2=O)cc1 1213425 JSRHHTGEVQRUCU-SFQUDFHCSA-N 461.406 4.988 10 50 JJCA COc1cc(/C=C2\C(=O)N(c3ccc(C)cc3)N=C2C)ccc1OCC(=O)Nc1ccc(C(=O)O)cc1 8456208 QWNLFPWJVCLBOT-UCQKPKSFSA-N 499.523 4.525 10 50 JJCA O=C1NC(=S)S/C1=C/c1cn(CCOc2ccc(Br)cc2)c2ccccc12 22184730 YMLGETOSEXNIOX-WOJGMQOQSA-N 459.390 4.972 10 50 JJCA CCN(CC)c1ccc(CN2C[C@@H](NCc3cccc(Oc4ccccc4)c3)C[C@H]2C(=O)NC)cc1 39542732 INQXATZUOBNLNO-SVEHJYQDSA-N 486.660 4.804 10 50 JJCA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3cc(Br)ccc3O)[C@H]2C(=O)N1c1ccccc1 229997103 FMXXKQPNYONAHS-NJDAHSKKSA-N 499.748 4.859 10 50 JJCA O=C1/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 13603215 DOUQKYLTTXTXEA-FNQVVVRFSA-N 474.412 4.642 10 50 JJCA CC[C@H](C)N1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S 2207594 OXBDEOPDFATWSM-ZSRMJVKVSA-N 453.614 4.845 10 50 JJCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S 11582396 FEPPJLIFJBHBND-SJFXWUFGSA-N 474.947 4.615 10 50 JJCA CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)SC1=S 6470680 ZFMHQCRVNLJSLA-XDHOZWIPSA-N 466.544 4.677 10 50 JJCA COC(=O)/C=C/c1ccc(N(CCCNC(=O)OC(C)(C)C)Cc2ccccc2)c([N+](=O)[O-])c1 1775984766 IWXOBGRBEHRZFH-WYMLVPIESA-N 469.538 4.702 10 50 JJCA COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1[N+](=O)[O-] 6142798 ULINTDCKCSRQQL-UHFFFAOYSA-N 489.556 4.871 10 50 JJCA CC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1 12017072 YPXLNDARXNLDDP-LDADJPATSA-N 489.416 4.882 10 50 JJCA O=C(CCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cccc(O)c1 2278914 WVSZERIXPBVHTQ-GZTJUZNOSA-N 477.405 4.775 10 50 JJCA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc(OC)ccc2O)CC1 14986686 AOMDZXOTIQBJCI-LJAQVGFWSA-N 489.660 4.768 10 50 JJCA CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S 2665735 DEOVYKDJVFGFDP-VXPUYCOJSA-N 486.018 4.697 10 50 JJCA CCn1cc(Br)c(C(=O)Nc2cc(Br)ccc2/[N+](O)=N\C(C)(C)C)n1 225429062 DVMIBASTRBPXOT-UHFFFAOYSA-O 474.177 4.964 10 50 JJCA Cc1cc(/C=C2/C(=O)NC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 16214021 VRZMDKJBKDVMHZ-MTJSOVHGSA-N 467.953 4.714 10 50 JJCA CCN(CC)c1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c(OC)c1 684114 BNDRURAPUJDDNM-QHCPKHFHSA-N 465.579 4.559 10 50 JJCA CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 16671746 IECNLXRLFZOUJH-JCMHNJIXSA-N 466.950 4.859 10 50 JJCA COc1ccc(CCN/C(C)=C2\C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OC 18059592 KPPGJGKZRVPBNQ-UYRXBGFRSA-N 490.507 4.685 10 50 JJCA COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4F)C(=S)N=C3O)o2)c(C)c1 2736108 OKAPAVWYXYZJLY-SFQUDFHCSA-N 464.474 4.852 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccccc4)c(OC)c3)C(=O)N=C2S1 15837884 QWTBVMKVUVZISO-FKODFALISA-N 478.574 4.962 10 50 JJCA CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc([N+](=O)[O-])c1O 16116175 KJHDESSHBKXARO-QPEQYQDCSA-N 455.776 4.701 10 50 JJCA COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(OC)cc3Br)SC2=S)cc1 1165953 UDJQIUVCOSSDLM-NVMNQCDNSA-N 480.405 4.876 10 50 JJCA Cc1cccc(OCCOc2cccc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c2)c1 9136939 MAWXSZSIVDENSD-HQFASYQYSA-N 474.464 4.634 10 50 JJCA COc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1OCc1ccc(C)cc1 15821267 CCBZLQYEZUXFGD-SXGWCWSVSA-N 497.379 4.676 10 50 JJCA Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCC(C)C)C3=O)c3ccccc32)c1 16729617 CCWNWTAIBVJDHZ-FCQUAONHSA-N 493.654 4.906 10 50 JJCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)cc1 8985838 NDPRGSVJFWLRCE-JLPGSUDCSA-N 465.509 4.673 10 50 JJCA COc1ccc(N2CCN(C[C@H](O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 20110082 PUECVCSPYSIXSA-JFEPRVOOSA-N 476.661 4.725 10 50 JJCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@H]32)cc1 169694785 FOHKZZTYFWSEOG-SDHSZQHLSA-N 479.532 4.814 10 50 JJCA CN(C)c1ccc(/C=C2\SC(=O)N(C[C@H](O)Cn3c4ccccc4c4ccccc43)C2=O)cc1 13125057 JZADFPFBJZYURE-UQEONJGVSA-N 471.582 4.958 10 50 JJCA CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(Cl)c2)SC1=S 1120963 JUAAKYVFNWIMKT-ZDLGFXPLSA-N 463.964 4.798 10 50 JJCA CCOc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 2848015 UEVVPZWLUCMNNQ-SXGWCWSVSA-N 481.799 4.768 10 50 JJCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(O)=NC2=S)cc1 2873490 GWMHSLJKXVGTKP-CPNJWEJPSA-N 493.497 4.934 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)ccc1OCc1ccc(F)cc1 16212544 HIJZPSZIQHTSLK-XSBGCYDXSA-N 476.489 4.674 10 50 JJCA O=c1c(Oc2ccccc2Cl)c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc12 19793003 HMOLAKXKWCKPAK-UHFFFAOYSA-N 455.816 4.795 10 50 JJCA CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1 229972589 SUSDHPZZPZIMDQ-JCYRPKCISA-N 497.517 4.817 10 50 JJCA CN(C)c1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1 45067849 JCXVESZICHATOD-IBGZPJMESA-N 490.745 4.559 10 50 JJCA CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC 1155381 AGILDBFVGWJULL-ZNBBLSJYSA-N 456.926 4.809 10 50 JJCA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ncc(Br)cc1Br 1192390 QIBAIFCRUICZRQ-JYRVWZFOSA-N 470.552 4.979 10 50 JJCA COc1ccccc1N1C(=O)C(=Cc2ccccc2Cl)C(=O)N(c2ccccc2OC)C1=O 1511641 WHWKSDRCWQBSPV-UHFFFAOYSA-N 462.889 4.941 10 50 JJCA O=C1N=C(S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1 8770028 PGWPLCKAJYHEBE-GZTJUZNOSA-N 452.875 4.541 10 50 JJCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)cc1 1206812 ZCKGIQWBOXREOW-BKUYFWCQSA-N 494.345 4.532 10 50 JJCA O=C1N=C(O)/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1c1ccc2c(c1)OCO2 2805880 VKFBXIJQXUSZJF-YBFXNURJSA-N 460.417 4.640 10 50 JJCA N=C1/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N=C2SC(COc3ccccc3)=NN12 13897252 LCMFTJOFMBLVKX-WLKIOIGBSA-N 498.564 4.843 10 50 JJCA CCN(CC)c1ccc(/C=C2/SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1 2314235 HKLDXCZGGCFECM-OQKWZONESA-N 455.027 4.979 10 50 JJCA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O 2390605 GZMRSDOHMVOAFK-UYRXBGFRSA-N 464.616 4.535 10 50 JJCA Cc1ccccc1C1=NN2C(=N)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)N=C2S1 2824380 PXPFSJOSMBXJIQ-FZAWDKCWSA-N 457.471 4.831 10 50 JJCA CN(C)c1ccc([C@@H]2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1 863328 LLPKMSAUNXLXHE-FQEVSTJZSA-N 459.365 4.509 10 50 JJCA CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Br)c1O 13915142 KOUSXAPYOCCVLL-MHWRWJLKSA-N 450.379 4.955 10 50 JJCA Cn1ccc2cc(NC(=O)Cn3c4c(c5ccccc53)CCn3c-4nc4ccccc4c3=O)ccc21 888103867 GJQFBADJXPANCU-UHFFFAOYSA-N 473.536 4.705 10 50 JJCA CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccs3)S2)CC1 702636 JTEWPYYXONZCFG-QNGOZBTKSA-N 492.626 4.846 10 50 JJCA CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1c(C)nn(-c2cccc(C)c2)c1O 16671038 FWOITCNVYVKRKU-XDHOZWIPSA-N 451.324 4.763 10 50 JJCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 1180431 YBMBSXKXWULRGO-GZTJUZNOSA-N 455.239 4.515 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(C)=O)cc3)C2=O)cc1OC 8819460 MIWQZUQOISIOGL-STZFKDTASA-N 484.599 4.527 10 50 JJCA COc1ccccc1N1C(=O)[C@H]2[C@@H](c3cc(Cl)cc(Cl)c3O)N(c3ccccc3)O[C@H]2C1=O 230037843 YRJJLAGRSUMRBJ-TUNNFDKTSA-N 485.323 4.759 10 50 JJCA Cc1ccccc1N1C(=O)/C(=C/c2cc(Br)ccc2OS(C)(=O)=O)SC1=S 3001944 PJQYBKQDQQUINA-YBEGLDIGSA-N 484.418 4.502 10 50 JJCA Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1 8779052 DODZAPKQJHIRSC-AFDUHFSSSA-N 490.654 4.956 10 50 JJCA CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCOc1ccccc1OC 15857241 VRSIVDRLZHNCIY-RCCKNPSSSA-N 459.589 4.773 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc5ccccc45)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 18180685 ZSENKXVEMHFTBR-GSDHBNRESA-N 487.511 4.843 10 50 JJCA COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccc(F)cc1Cl 680590 DUQQZYILUDKWAP-ODLFYWEKSA-N 452.869 4.528 10 50 JJCA COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccccc1 8453150 TWTDNABFTRZMGW-RCCKNPSSSA-N 478.932 4.658 10 50 JJCA Cc1ccc(C(=O)N2C(=O)/C(=C\c3ccc(I)cc3)SC2=S)cc1 408822137 FTFHESQNLCGNKM-XNTDXEJSSA-N 465.337 4.641 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(Sc3ccccc3)nc12 2204597 ABRDHBGUGNPMMN-ATVHPVEESA-N 453.614 4.764 10 50 JJCA O=C1/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 13618520 PMUROIMDPOQTME-SOOGHKCXSA-N 474.412 4.642 10 50 JJCA COc1ccc(Oc2ccc(-n3c(C)cc(/C=C4/C(=O)N(C)C(=S)N=C4O)c3C)cc2)cc1 22478624 HRUQXUBMVZXXBK-HYARGMPZSA-N 461.543 4.992 10 50 JJCA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2cc(OC)ccc2O)CC1 11910663 KTTSSHRRVQSBRK-GDLZYMKVSA-N 489.660 4.768 10 50 JJCA CCOc1cc(/C=C2/SC(=S)NC2=O)cc([N+](=O)[O-])c1OCCCOc1ccc(Cl)cc1 12285325 IMNBSEVXEATPTG-LDADJPATSA-N 494.978 4.984 10 50 JJCA O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1 13602666 GACQCEMDDWKFKH-WQRHYEAKSA-N 452.469 4.959 10 50 JJCA O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 9183498 RWBSKTKSSIZQDB-AXLKIAQESA-N 474.412 4.642 10 50 JJCA O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S 1203633 NFUFOSAWMFIGLT-APSNUPSMSA-N 454.356 4.858 10 50 JJCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(NCc3ccco3)nc12 16712663 OBLUKYXGOJYHII-CPNJWEJPSA-N 480.615 4.742 10 50 JJCA COC(=O)c1c(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CCCC2 939684 VEXSHJNZCUGKMY-OAHLLOKOSA-N 484.521 4.874 10 50 JJCA Cc1[nH]c2ccc(Br)cc2c1/C=C1\C(=O)NC(=S)N(c2ccccc2Cl)C1=O 16225544 BREYEVXYUDDVLE-NTEUORMPSA-N 474.767 4.724 10 50 JJCA CCOC(=O)N1CCc2c(sc(NCc3ccccn3)c2C(=O)Nc2ccc(OC)cc2OC)C1 729101 DQALUZITGSBURV-UHFFFAOYSA-N 496.589 4.539 10 50 JJCA O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4cc(Cl)ccc4O)CC3)ccc2o1 12245543 LDYGZGBFXZDNGL-UHFFFAOYSA-N 491.975 4.600 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)ccc1OCCOc1ccccc1 15800203 OIBUMXZXYFWVCZ-XNNCMUMCSA-N 498.564 4.820 10 50 JJCA Oc1ccccc1CN(Cc1cc(Cl)ccc1I)C[C@@H]1CCCO1 1192011379 BQGYOCVGPSOLOM-KRWDZBQOSA-N 457.739 4.831 10 50 JJCA COc1ccc(N2C(=O)N=C(O)/C(=C\c3ccccc3OCC(=O)Nc3cccc(C)c3)C2=O)cc1 2818495 XVRAICQEVBUOJN-PXLXIMEGSA-N 485.496 4.528 10 50 JJCA O=C(Nc1cccc2c1C(=O)c1c(O)ccc(NC(=O)c3ccccc3)c1C2=O)c1ccccc1 4887197 GLIQRROTAUIWKA-UHFFFAOYSA-N 462.461 4.672 10 50 JJCA CCc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 101481166 CRJUXXBANOISED-YTFSRNRJSA-N 485.923 4.598 10 50 JJCA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)C1=O 137588982 PWQXOIODGMEKMN-KMDXXIMOSA-N 461.949 4.766 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N4CCCCCC4)c4ccccc34)[C@@H]21 1772501577 XORDORFGZCEEKR-HHHXNRCGSA-N 456.590 4.581 10 50 JJCA CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCOCC)C2=O)c2cc(Br)ccc21 16731059 YPJHRHNULXVJSJ-ZCXUNETKSA-N 497.480 4.984 10 50 JJCA CCOc1ccccc1NC(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 1218020 YHYANNLLULPVMN-BOPFTXTBSA-N 477.405 4.688 10 50 JJCA CCCCc1nnc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)s1 26771438 YKMVGNYIIFFHIB-ACCUITESSA-N 452.652 4.562 10 50 JJCA O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 638542 DCKZGFRFXGBGOQ-UHFFFAOYSA-N 457.360 4.595 10 50 JJCA O=C(COc1ccc(/C=C2/C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)cc1Cl)Nc1ccccc1 1112196 JYFIUASCULFDJG-XDHOZWIPSA-N 491.887 4.570 10 50 JJCA COc1ccc(O)c(CN2CCC([C@@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)c1 12325780 HAWWMSFRGKBLIN-HHHXNRCGSA-N 480.628 4.537 10 50 JJCA O=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 8763376 NAIVJPFAWYCMGZ-TVNWYLLRSA-N 466.496 4.882 10 50 JJCA CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1 12342799 COFMYJWNXSFLKQ-QIROLCGISA-N 482.583 4.657 10 50 JJCA aggregator,in-vitro CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@@H]1/N=N/c1cccc(CO)c1 100505185 HGPGYVKIDGLNEJ-IUBFCHALSA-N 470.352 4.940 10 50 JJCA COc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1OCc1cccc2ccccc12 15010647 FLAAFTIBMFXXDG-ODLFYWEKSA-N 483.387 4.877 10 50 JJCA CCCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c2ccccc21 19913112 PTVLNSCWAPLOCX-DQRAZIAOSA-N 482.627 4.665 10 50 JJCA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)c1 2986285 MUTIBWFPSLEPER-MTJSOVHGSA-N 476.510 4.937 10 50 JJCA CC(C)CC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4[N+](=O)[O-])cc3)C(=O)N=C2S1 12382183 AKQIDUNOHASECN-YIFJCWOOSA-N 463.519 4.839 10 50 JJCA Cc1ccc(OCCOCCOc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)cc1 15799089 CRWRZVRAVNSDIE-ASFQMBHESA-N 492.601 4.745 10 50 JJCA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4ccc(O)cc4)c3C)C2=O)cc1 1145843 UWBWMOPHVDSZRH-XKZIYDEJSA-N 461.543 4.783 10 50 JJCA COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(Cc4ccccc4)CC3)ccc12 1128140 QZASWZJESPDHNA-UHFFFAOYSA-N 457.526 4.815 10 50 JJCA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(N(C)C)cc3)C2)c1 170615715 NSWKZGZZPQISOT-SANMLTNESA-N 479.602 4.618 10 50 JJCA COc1ccc(/C=C2/C(=O)N(c3cc(OC)c(Cl)cc3OC)C(=O)N=C2O)cc1Cl 2979570 UCBUNJPAZKENKV-IZZDOVSWSA-N 451.262 4.526 10 50 JJCA COc1ccc(O)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c1 15008843 GOOBOKJDMDTNTP-HHHXNRCGSA-N 480.628 4.537 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3c[nH]c4ccc(Br)cc34)C2=O)cc1Cl 16193540 LOTBPGYRYNLUQC-UUASQNMZSA-N 458.699 4.559 10 50 JJCA O=C1NC(=S)S/C1=C\c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1 22339911 ADZTWRKMGXBSCQ-ZHZULCJRSA-N 461.520 4.614 10 50 JJCA COc1cccc(OCCCOc2c(Cl)cc(/C=C3/SC(=S)NC3=O)cc2OC)c1 2878539 NCDCTCHQXHVGFZ-WOJGMQOQSA-N 465.980 4.694 10 50 JJCA Cc1ccc(CNc2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 2520575 WBXRHMAHEFKXST-NDENLUEZSA-N 478.643 4.781 10 50 JJCA O=C(Nc1cccc(N2CCC(NCCc3cnccn3)CC2)c1)c1cccc(C(F)(F)F)c1 12245759 CBXFJVZGXVUPKQ-UHFFFAOYSA-N 469.511 4.549 10 50 JJCA COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(I)c1OC(C)C 13897874 CRBUGWIIVUZGSN-YVLHZVERSA-N 476.314 4.893 10 50 JJCA O=C1/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 13618518 PMUROIMDPOQTME-IIBSKXHVSA-N 474.412 4.642 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC 1185758 ZXUDWYRTTAQJKC-PDGQHHTCSA-N 462.980 4.587 10 50 JJCA Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 1232930 JLWJESDLKUGISW-UHFFFAOYSA-N 450.969 4.558 10 50 JJCA CN(C)c1cccc(NC(=O)c2cc(NC3CCCCC3)cc(S(=O)(=O)N3CCCC3)c2)c1 14742981 PJROVZYWQPMATH-UHFFFAOYSA-N 470.639 4.534 10 50 JJCA COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(c5ccccc5)CC4)c23)cc1OC 218097209 HGISGIWXIGOGEH-UHFFFAOYSA-N 472.541 4.709 10 50 JJCA biogenic CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 238900547 JLZYOXVPSOBRAM-UODIDJSMSA-N 471.557 4.511 10 50 JJCA COc1ccc(CN2C(=O)/C(=C/c3cc(Br)ccc3OC)SC2=S)cc1 1167630 BHKAQLNDBCDWQD-YVLHZVERSA-N 450.379 4.868 10 50 JJCA CCCCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S 2520587 UWYIVUWITZGPOP-JXAWBTAJSA-N 468.604 4.681 10 50 JJCA CC1=NN(c2ccccc2)C(=O)[C@@H]1N=Nc1cc(OC(C)C)c(N2CCOCC2)cc1OC(C)C 252427807 GSEKNFDROQWGJX-RUZDIDTESA-N 479.581 4.973 10 50 JJCA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccccc3O)CC2)c1 12243580 BSTHTAJODJYUNI-QHCPKHFHSA-N 480.634 4.632 10 50 JJCA COc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4cccc(F)c4)C(=S)N=C3O)c2C)c([N+](=O)[O-])c1 1160906 ZMLGSPBMUJASTB-VXLYETTFSA-N 494.504 4.822 10 50 JJCA C/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(c2ccccc2)CC1 997493 SLMIUFOXUJGIJB-XDJHFCHBSA-N 471.508 4.657 10 50 JJCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC(C)C 1207242 KLJDFOVPZPGMOU-OVCLIPMQSA-N 493.741 4.565 10 50 JJCA CCCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C(=O)N=C2S1 8453076 JKRXKNDKLPFIMZ-YJFMCDHMSA-N 494.573 4.581 10 50 JJCA CCCOc1c(I)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC 16156367 RECFVXMZXDOOEO-GZTJUZNOSA-N 476.314 4.895 10 50 JJCA Cc1cccc(OCC2=NN3C(=N)/C(=C\c4ccc(N(C)C)c(Br)c4)C(=O)N=C3S2)c1 22478557 HJUHAOQPSBESMP-HCNNPVLLSA-N 498.406 4.522 10 50 JJCA CC(=O)Nc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccc(C)cc4)C(=O)N=C3O)c2C)cc1 1214602 PPDKHWKISVBGJR-OEAKJJBVSA-N 456.502 4.868 10 50 JJCA O=C(O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4F)C(=O)N=C3O)o2)cc1Cl 15769299 DFSIJRYZZVEXAA-GXDHUFHOSA-N 454.797 4.944 10 50 JJCA Cc1ccnc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)c1 1775971632 KAPUDKYFFSVENB-MHZLTWQESA-N 465.557 4.520 10 50 JJCA O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1cccc(Cl)c1 1230986 NTPOBGVBCBVMFQ-ZSOIEALJSA-N 453.770 4.649 10 50 JJCA CCc1cc2c(=O)c(Oc3ccc(I)cc3)c(C)oc2c(CN(C)C)c1O 12559408 BXYWMWNTSWICOL-UHFFFAOYSA-N 479.314 4.828 10 50 JJCA Cc1ccc(CNc2cc(C(=O)Nc3cccc(N(C)C)c3)cc(S(=O)(=O)N3CCCC3)c2)s1 14539183 UCUBFCKYMPKVMP-UHFFFAOYSA-N 498.674 4.771 10 50 JJCA CCSc1nnc2c(n1)O[C@H](c1ccc(N(CC)CC)cc1OC)N(C(C)=O)c1ccccc1-2 683726 TZZRFEYUINNBPS-XMMPIXPASA-N 479.606 4.950 10 50 JJCA CCN(CC)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(OCc2ccc(Cl)cc2Cl)c1 2902643 MFFQFDKBSDCRRV-UHFFFAOYSA-N 490.387 4.852 10 50 JJCA CCCC1=NN2C(=N)/C(=C/c3ccc(OCCOCCOc4cccc(C)c4)cc3)C(=O)N=C2S1 15799134 AACORDGRQCFNLJ-NHEADELISA-N 492.601 4.889 10 50 JJCA Cc1ccc(COc2ccccc2/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1 16156350 XSXDIHVUFXFQLV-KGENOOAVSA-N 457.442 4.989 10 50 JJCA CCc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 100415343 YTKROFSERJIPEH-RJGXRXQPSA-N 485.923 4.598 10 50 JJCA Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1 100415478 TUAPIZKMWPQYEQ-RJGXRXQPSA-N 485.923 4.652 10 50 JJCA COc1ccccc1N1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(c2ccccc2OC)C1=O 984861 HCASQXZUJYKYAE-UHFFFAOYSA-N 467.481 4.769 10 50 JJCA COc1cc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)ccc1OCc1ccc([N+](=O)[O-])cc1 16677456 PTPFVPLVKMRCOU-MOSHPQCFSA-N 473.441 4.689 10 50 JJCA Cc1ccc(C)c(N2CCN(Cc3cc(Br)cc(Br)c3O)CC2)c1 16663021 SPHLTZAXCDXXOQ-UHFFFAOYSA-N 454.206 4.856 10 50 JJCA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1 238901348 LMCZNLCTHQTFPL-HJOGWXRNSA-N 461.949 4.766 10 50 JJCA CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br 1153333 AFTSMAGAGWSXRW-MPMPPSQCSA-N 457.324 4.601 10 50 JJCA CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\Nc1ncc(Br)cc1Br 13575938 RNMIDTDRRSGUGV-JYRVWZFOSA-N 470.552 4.979 10 50 JJCA COc1cc(N2CCOCC2)ccc1/C=C1/C(=O)N(c2cccc(Cl)c2Cl)C(=S)N=C1O 16183447 DKIGHGVUMOKQEI-RVDMUPIBSA-N 492.384 4.510 10 50 JJCA Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)N=C2O)cc1 8768535 OXFLBOCUBPKVKD-GZTJUZNOSA-N 451.822 4.687 10 50 JJCA CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)cc1 2155480 JHXYFAOMDJSEPQ-ZRRKCSAHSA-N 463.622 5.000 10 50 JJCA biogenic Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1 6142690 PETRPTDZIWPRJN-UHFFFAOYSA-N 496.544 4.824 10 50 JJCA COc1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c(O)c1 20256028 ISWMXURISHTDCB-MHZLTWQESA-N 480.628 4.537 10 50 JJCA CCOc1cc(/C=C2/SC(=S)NC2=O)cc(Br)c1OCCOc1ccccc1 2999650 ZRBGTOSDRAMIRT-SFQUDFHCSA-N 480.405 4.794 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)O)C2=O)c(C)c1 2362750 WKNQMCNESOHQQU-STZFKDTASA-N 493.610 4.922 10 50 JJCA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)cc1C 13799607 SHRSYRMPVYGEIF-JJIBRWJFSA-N 488.613 4.939 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1F 2508728 ZFCSINVKAJGYJK-MOSHPQCFSA-N 497.573 4.753 10 50 JJCA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc(OC)ccc2O)CC1 11910662 KTTSSHRRVQSBRK-LJAQVGFWSA-N 489.660 4.768 10 50 JJCA CCc1ccc(OCCCOc2ccc(/C=C3\C(=N)N4N=C(C)SC4=NC3=O)cc2OC)cc1 16192716 LCXHKKAAWFJPPF-CXJFQJJYSA-N 478.574 4.745 10 50 JJCA C[C@H]1CN(c2ccc(CNC(=O)CN3CCC(c4nc5ccccc5s4)CC3)cc2F)C[C@H](C)O1 917030406 IHDMQRLKFPFYGU-OALUTQOASA-N 496.652 4.545 10 50 JJCA CCOCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S 2672279 ZMVMGASZINSGTG-VXPUYCOJSA-N 473.019 4.885 10 50 JJCA O=C1/C(=C/c2ccc(O)c(I)c2)SC(=S)N1CCC1CCCC1 22358537 VNWPHQHOSJCZIL-GDNBJRDFSA-N 459.374 4.778 10 50 JJCA CCN1C(=O)C(=Cc2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N(CC)C1=S 1163123 MHVRRDCUICNIBQ-UHFFFAOYSA-N 467.772 4.741 10 50 JJCA CCCCCCN1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S 16805417 OTTHMJNOCHRXAL-NXVVXOECSA-N 453.427 4.967 10 50 JJCA COc1ccccc1-c1cc2c(n(Cc3ccccc3)c1=O)CCN(Cc1c(O)cccc1OC)C2 14749802 AOSVZDQNJWEHDA-UHFFFAOYSA-N 482.580 4.845 10 50 JJCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC(=O)O)nc1-c1cccc(Br)c1 15379206 XBYMPXQBUQNAHC-MOSHPQCFSA-N 479.334 4.593 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3OC)SC2=S)cc1Cl 1136198 AXGTXGGUSCHYOJ-SXGWCWSVSA-N 451.953 4.780 10 50 JJCA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1C(=O)O 8763426 MRXSCGOGYSXJAB-GHRIWEEISA-N 460.602 4.847 10 50 JJCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccncc1 9311564 KZSCJUNMYZPGMW-LFIBNONCSA-N 471.369 4.627 10 50 JJCA CN(C)c1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(N(C)C)cc2)cc1 6135995 CJNBKOGEAQOCCM-RRPNLBNLSA-N 464.573 4.623 10 50 JJCA CCCOc1ccc(/C=C2\SC(=S)N(CN3CCN(c4cccc(C)c4)CC3)C2=O)cc1 15799742 DNQOOOWPBFAINT-QJOMJCCJSA-N 467.660 4.765 10 50 JJCA Cc1ccc(C2=NN3C(=N)/C(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)C(=O)N=C3S2)cc1 15837666 FIZWQMRTEXCPMU-FZAWDKCWSA-N 457.471 4.831 10 50 JJCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N21 247915509 BAUSIIWMFSARGA-XDZVQPMWSA-N 480.564 4.853 10 50 JJCA COc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 33352279 WJUBETZDMFZLKT-RGVLZGJSSA-N 496.522 4.817 10 50 JJCA CNc1nc(Nc2ccccc2C(=O)c2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 2496176 XEVNLFMMYVTROW-UHFFFAOYSA-N 471.361 4.760 10 50 JJCA biogenic COc1ccc([C@@H](NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1OC 6426125 GCLJYXCLTDTIIC-XMMPIXPASA-N 478.932 4.896 10 50 JJCA CCOC(=O)C1=C(C)N(NC(=O)c2cccc(Br)c2)[C@@H](c2ccc(N(C)C)cc2)S1 25557956 VKABOSJQXXGYCV-OAQYLSRUSA-N 490.423 4.702 10 50 JJCA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)c1 2363971 NQNKYXVQVXRSNB-BKUYFWCQSA-N 493.610 4.922 10 50 JJCA CCCOc1ccc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 19800486 FELPSSSNNHLGDJ-HMMYKYKNSA-N 465.600 4.679 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1Cl 9322180 VICPOKTXUUMOQD-WQRHYEAKSA-N 464.861 4.581 10 50 JJCA CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S 16730701 IRMLSHIFEVSYHA-XDOYNYLZSA-N 479.627 4.660 10 50 JJCA COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccccc1O 12311472 WPFWCSCBLRIAOG-XZOQPEGZSA-N 453.336 4.843 10 50 JJCA COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C 14009597 HULSLQWEKZWNPH-HAHDFKILSA-N 472.541 4.989 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N[C@@H](C)c3ccccc3)nc12 1103774 HQNJKEHIQZSQRC-UEIJICEPSA-N 464.616 4.786 10 50 JJCA O=C1/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1 2384524 WIRYCAAJYDIVTH-FXBPSFAMSA-N 490.654 4.883 10 50 JJCA CS(=O)(=O)Oc1ccc(Cl)cc1/C=C1\SC(=S)N(c2cccc(Cl)c2)C1=O 16192749 AMALLZDKZAKHGL-NVNXTCNLSA-N 460.385 4.738 10 50 JJCA COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCO[C@H](c5ccccc5)C4)c23)cc1OC 218567564 XIXHWCFMWDMIOE-SANMLTNESA-N 473.525 4.960 10 50 JJCA CCCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2=O)c2ccccc21 16790724 UKOMOXGHBQPWOH-VXPUYCOJSA-N 479.627 4.657 10 50 JJCA CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 100148932 JWVYODMWRQRNTL-UQQQWYQISA-N 474.586 4.500 10 50 JJCA CN(Cc1ccccc1)C(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1772501493 WJIFGXZRVIHRTI-GDLZYMKVSA-N 478.596 4.837 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC 1154806 UJOLAPTUTIAJNX-UNOMPAQXSA-N 477.007 4.977 10 50 JJCA COc1ccc(CN2C(=O)/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)SC2=S)cc1 1166769 ZDAKKEDJWVSMNK-MOSHPQCFSA-N 451.529 4.796 10 50 JJCA COc1ccc(N2C(=O)N=C(O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C2=O)cc1 15722846 KSKXZSRQSWQZTB-BKUYFWCQSA-N 460.446 4.518 10 50 JJCA O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1ccccc1O)c1ccc(Cl)cc1 2748708 RTLRWMPJGLREOK-IBGZPJMESA-N 472.726 4.720 10 50 JJCA CCCCc1nnc(NC(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)s1 2988811 FSOXZIKBAITORZ-CRWKAAGYSA-N 458.634 4.667 10 50 JJCA CCCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3c(C)cccn3c2=O)SC1=S 16713749 WAZLTGDUSFLVMC-UYRXBGFRSA-N 464.616 4.535 10 50 JJCA FC(F)Oc1ccc(-n2nnnc2CSc2ncc(-c3ccccc3)n2CC(F)(F)F)cc1 109624341 UQXBRRAZPAXRBU-UHFFFAOYSA-N 482.438 4.982 10 50 JJCA Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 1840932 YNVVEZZFZLTWCU-RGEXLXHISA-N 468.648 4.527 10 50 JJCA O=C1N=C(O)/C(=C\c2ccccc2OCc2ccccc2F)C(=O)N1c1cccc([N+](=O)[O-])c1 15837494 UVIOPMHQAWXYNM-XDHOZWIPSA-N 461.405 4.820 10 50 JJCA CCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C(O)=NC2=S)c1 1152654 DGYYYNLXDVBNJC-SRZZPIQSSA-N 489.553 4.893 10 50 JJCA CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccc(OC)cc4)C(=S)N=C3O)o2)cc1 2306403 KUXNQOYZRJQQIY-XSFVSMFZSA-N 476.510 4.804 10 50 JJCA O=C(COC(=O)c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@H]21)c1ccc([N+](=O)[O-])cc1 12428995 ZQMRKDKGGFLAHB-RMVXJAJNSA-N 456.498 4.788 10 50 JJCA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(Br)ccc4O)[C@H]3C2=O)c1 245310388 IRMJANOKFATPBX-YPAWHYETSA-N 479.330 4.514 10 50 JJCA CCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)cc1OC 32694353 JOOGOCQNYYHEDO-SSUIOBEFSA-N 457.573 4.901 10 50 JJCA O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1C(=O)c1ccccc1Cl 408718117 KLVXTYNBAVRYLM-NTEUORMPSA-N 485.755 4.986 10 50 JJCA CCc1nnc(NS(=O)(=O)c2ccc(NCc3cc(Cl)cc(Cl)c3O)cc2)s1 1130588 PXCSDUWBYSOSSF-UHFFFAOYSA-N 459.380 4.526 10 50 JJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1O 36084412 ZMGBNGACLPCZKM-YVLHZVERSA-N 477.951 4.574 10 50 JJCA CCOC(=O)c1sc(N/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)c(C(=O)OCC)c1C 100535650 GHIGOZGVGGGOSW-WJDWOHSUSA-N 475.954 4.782 10 50 JJCA CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1 11859250 SUSDHPZZPZIMDQ-FXSPECFOSA-N 497.517 4.817 10 50 JJCA O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CC(=O)N1CCCc2ccccc21 1218394 LTLSLYYNQXRVOE-PDGQHHTCSA-N 473.417 4.630 10 50 JJCA COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1cccs1 15799385 GJXGVFGSLCZIRX-WQRHYEAKSA-N 457.554 4.970 10 50 JJCA O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2cccc([N+](=O)[O-])c2)N3)cc1 111478895 VYFPVLLDAYUNLQ-PQNGQFLHSA-N 491.525 4.920 10 50 JJCA CCOc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 16247207 NESLMDQXGQECGL-MLDLNWIHSA-N 453.907 4.735 10 50 JJCA O=S(=O)(O)c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1 33839051 NLWPUNWFCUWCEU-QURGRASLSA-N 458.473 4.607 10 50 JJCA endogenous,in-man O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 2277070 RWBSKTKSSIZQDB-OUZNOSRWSA-N 474.412 4.642 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(O)=NC2=S)cc1 2305720 AFBFUYMAWMRKIW-LDADJPATSA-N 479.470 4.544 10 50 JJCA CCOc1cccc(N2C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(O)=NC2=S)c1 1203870 JSRMMFQHUYGHMB-CPNJWEJPSA-N 463.471 4.925 10 50 JJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1C(=O)O 1823838 CIFOLZZFMMWRKW-ATVHPVEESA-N 460.964 4.658 10 50 JJCA CCOc1ccc(/C=C2/SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1OC 12412018 ZMHVVAHULXDVOW-KGENOOAVSA-N 457.983 4.540 10 50 JJCA CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2cc(Br)ccc21 16805411 GMERYKCHYREAAK-MSUUIHNZSA-N 477.380 4.726 10 50 JJCA COc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)ccc1OCc1ccccc1Cl 26771453 OVMOYJYHLHLLTB-WOJGMQOQSA-N 463.964 4.604 10 50 JJCA COC(=O)c1ccc(N2C(=O)N=C(O)/C(=C\c3ccccc3OCc3ccccc3F)C2=O)cc1 1174861 SAYHKQVKMWYELS-XSFVSMFZSA-N 474.444 4.698 10 50 JJCA CCCCCN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2cc(Br)ccc21 16730968 BKHNPDFWAWVSDE-DNZUHHBVSA-N 495.464 4.736 10 50 JJCA CCN(CC)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1 8765837 NFLOPBXQCVWAMX-PGMHBOJBSA-N 469.632 4.771 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(N3C[C@H](C)C[C@@H](C)C3)nc12 28467583 MFDKMMPDBCXAKC-XLOQWRIGSA-N 482.675 4.629 10 50 JJCA COc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OCc1ccc(C)cc1 15932134 VXKHGPHAXCREQG-SXGWCWSVSA-N 450.379 4.834 10 50 JJCA C[C@@H]1C(=O)[C@H](C)[C@H](c2cc(Br)ccc2O)N[C@@H]1c1cc(Br)ccc1O 13151434 OABITYYYJTZDBK-MOGXELDJSA-N 469.173 4.850 10 50 JJCA Cc1cc(/C=C2/C(=O)N(c3cccc(F)c3)C(=S)N=C2O)c(C)n1-c1ccc2c(c1)OCO2 1163622 WMZZXWBPKBHQGL-DJKKODMXSA-N 463.490 4.634 10 50 JJCA CCN1C(=O)/C(=C/c2cccc(OC(=O)c3ccccc3I)c2)SC1=S 2931440 UFMDUGCOCPGFQX-WJDWOHSUSA-N 495.363 4.732 10 50 JJCA Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1 8763486 RNICWTYEMLCCAS-MOSHPQCFSA-N 484.599 4.799 10 50 JJCA in-vitro Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)o1 15837544 CVGMABIHEUXLEM-JKJUGIAJSA-N 487.497 4.861 10 50 JJCA CCOC(=O)c1oc2c(CN3CCCC[C@H]3C)c(O)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 6492477 XVOXEKUSJDKXBC-MRXNPFEDSA-N 481.545 4.734 10 50 JJCA biogenic COc1ccc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)cc1C(=O)O 4646080 MPPOAIICQRFNMY-UHFFFAOYSA-N 486.549 4.759 10 50 JJCA Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3Br)C2=O)cc1 13809971 YUDWFHWYDWMIHZ-ATVHPVEESA-N 461.406 4.988 10 50 JJCA CCN(CC)c1ccc(/C=C2\C(=N)N3N=C(SCCOc4ccccc4)SC3=NC2=O)cc1 16266192 IFBCOXKVLMRAHU-QFDSEOLMSA-N 479.631 4.922 10 50 JJCA CC1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccc(Cl)c(C)c4)cc3)C(=O)N=C2S1 22276297 SJWAJVRVVZDJKC-FZAWDKCWSA-N 454.939 4.745 10 50 JJCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1Cl 1166429 XKVDHOXLZCVQFG-WQRHYEAKSA-N 460.964 4.689 10 50 JJCA Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1C 96318802 ZMVBTOCURJLSMO-VABKMULXSA-N 485.923 4.652 10 50 JJCA COc1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(Cl)cc34)CC2)cc1 20249046 HWRPJNBFIXGVEZ-UHFFFAOYSA-N 458.949 4.921 10 50 JJCA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1 2208516 XEXNVVSSFLCAGS-DEDYPNTBSA-N 479.583 4.614 10 50 JJCA CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1 15800095 JNWWAMLNHTUZAY-CPNJWEJPSA-N 454.573 4.567 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(N3C[C@@H](C)C[C@H](C)C3)nc12 28467591 MFDKMMPDBCXAKC-ALVQJFKWSA-N 482.675 4.629 10 50 JJCA Cc1nc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)sc1C 1772501087 PSPSRAHSWLTYCK-XMMPIXPASA-N 471.586 4.500 10 50 JJCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cc(Cl)ccc4C)C(=O)[C@H]23)cc1 100415503 HBOZCCLXYMBKFN-VABKMULXSA-N 485.923 4.652 10 50 JJCA O=C1/C(=C\c2c(NC3CCCCC3)nc3ccccn3c2=O)SC(=S)N1C1CCCC1 1118640 PIPMZEFVAVJBOP-NBVRZTHBSA-N 454.621 4.583 10 50 JJCA COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1 16225557 BEVAIYQMBFJQQG-XQNSMLJCSA-N 462.527 4.577 10 50 JJCA COC(=O)CN1[C@@H](c2ccccc2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49581285 WPFWCSCBLRIAOG-GOTSBHOMSA-N 453.336 4.843 10 50 JJCA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1 1452583 SOGLXZHVDWMTGF-ZHZULCJRSA-N 463.584 4.914 10 50 JJCA O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc(Cl)ccc1O 1181205 ZTZPFFJEDZTINA-SXGWCWSVSA-N 453.372 4.929 10 50 JJCA COc1ccc(N/C(C)=C2/C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OC 100309725 GVYMLRSTYIYYSB-GZTJUZNOSA-N 462.453 4.965 10 50 JJCA CCCCCN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2cc(Br)ccc21 16730970 BKHNPDFWAWVSDE-MGPWXQLLSA-N 495.464 4.736 10 50 JJCA Cc1ccc(COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2Cl)cc1 22289063 RMYFYDBOQOVEJA-UDWIEESQSA-N 491.887 4.802 10 50 JJCA O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S 8763371 SGFZMSYVLVUOLX-GQEMFKIVSA-N 466.496 4.882 10 50 JJCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]32)cc1 169684685 HCLXKQQBAXTDEU-ZLNRFVROSA-N 485.923 4.652 10 50 JJCA COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3C[C@H](C)O[C@H](C)C3)c(O)ccc2c1=O 12418022 ODCIVOAMSKNJQV-OKILXGFUSA-N 463.452 4.802 10 50 JJCA biogenic,in-vitro CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 100665785 KKTJAJWPUMPAOF-WOJGMQOQSA-N 476.341 4.707 10 50 JJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1 8714034 LBPFMDMTSRAFQH-ATVHPVEESA-N 461.952 4.868 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)ccc1OCc1ccccc1 15837443 CHWNXXGSXAPVAP-OHMBLGONSA-N 498.564 4.972 10 50 JJCA O=C1[C@H]2[C@@H](c3cc(Br)ccc3O)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 136638724 KBNJRCDQXSCABO-PWRODBHTSA-N 499.748 4.859 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3CCC(C)CC3)nc12 1464578 MITDRDNQSXFYGC-QNGOZBTKSA-N 490.654 4.641 10 50 JJCA COc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1Br 12371073 HOHNEHSZFDCPAH-JYRVWZFOSA-N 469.213 4.504 10 50 JJCA CN(C)c1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1 33818254 LGDKXXNBQOBMBP-LJQANCHMSA-N 458.678 4.606 10 50 JJCA COc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2cccc(Cl)c2Cl)C1=O 1100997 DZUDECRVBRMEMS-DHZHZOJOSA-N 486.174 4.596 10 50 JJCA COc1ccccc1OCCOc1ccccc1/C=C1/C(=N)N2N=C(c3ccccc3)SC2=NC1=O 15800686 NIYZWSPCVOMSPJ-AKUVTXCPSA-N 498.564 4.820 10 50 JJCA Cc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 856443 ULOOCXGVHWNEEI-UHFFFAOYSA-N 465.980 4.604 10 50 JJCA CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C)c(Cl)c4)C3=O)o2)cc1 2945652 YNUQWGWEKXAHHQ-UYRXBGFRSA-N 450.878 4.547 10 50 JJCA CSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 9008337 CGAAIUOWYLVTKU-ATVHPVEESA-N 457.577 4.829 10 50 JJCA O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)cc1 2832531 AIZOKGVADHVKNK-YBFXNURJSA-N 478.913 4.886 10 50 JJCA CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCCOc2cccc(C)c2)SC1=S 6470459 VUMHCYIEPQYFIN-XSFVSMFZSA-N 458.561 4.972 10 50 JJCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]23)c1 8435085 YGHVOHCIIRCSPE-VABKMULXSA-N 485.923 4.652 10 50 JJCA O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1Cl)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 226651175 KVOFLQAVZKNDBL-HBMCJLEFSA-N 492.314 4.689 10 50 JJCA O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cc(Cl)ccc1O 1218254 CYSGAQMNVSRJPO-VIZOYTHASA-N 483.796 4.648 10 50 JJCA CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 15658660 HJUUYPPZIPHDIU-GDNBJRDFSA-N 467.821 4.718 10 50 JJCA COc1ccc(N2CCN(C(=O)c3ccc4nc(N5CCC(C)CC5)sc4c3)CC2)cc1 8610352 CHQCVRDHOXMOLR-UHFFFAOYSA-N 450.608 4.504 10 50 JJCA Oc1c(Br)cc(Br)cc1CN1CCN(c2ccc(Cl)cc2)CC1 16662879 RRKWDVLIPHACLC-UHFFFAOYSA-N 460.597 4.893 10 50 JJCA C[C@@H]1CN(c2ccc(CNC(=O)CN3CCC(c4nc5ccccc5s4)CC3)cc2F)C[C@@H](C)O1 917030411 IHDMQRLKFPFYGU-RTBURBONSA-N 496.652 4.545 10 50 JJCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC 2735669 GHFAVOWVWSUHMR-OVCLIPMQSA-N 493.741 4.566 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)ccc1OC(=O)c1cccc(C)c1 16247083 QSTGSUKXETWGAR-XDWJAMLSSA-N 496.548 4.890 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc(Br)ccc3O)C2=O)cc1 101074970 MCTZZBJYGKWRPP-FDFHNCONSA-N 479.330 4.514 10 50 JJCA O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc(OC(=O)c2cccs2)c1 678795 YBNAFIMLXZHNTP-XNTDXEJSSA-N 459.310 4.736 10 50 JJCA aggregator CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(OCC)cc3)C2=O)cc1 11847449 CKRKSSKBXNLHKJ-HKWRFOASSA-N 456.589 4.714 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C(=O)N=C2S1 15855857 NBOJADDXUVWBKK-YNUQAMOLSA-N 463.519 4.983 10 50 JJCA Cc1cc(C)cc(N2C(=O)N=C(O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)c1 22148042 POEMYFVDDJBFRF-MKMNVTDBSA-N 463.273 4.580 10 50 JJCA CCOc1cc(N2CCOCC2)c(OCC)cc1/N=N/[C@@H](C(C)=O)C(=O)Nc1ccccc1Cl 102297138 FPAXNWFJVNFOCM-JPUYLNEOSA-N 488.972 4.654 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)Nc4ccccc4)c4ccccc34)[C@H]21 1775971808 NJEFCQLFFUXVJF-MHZLTWQESA-N 450.542 4.817 10 50 JJCA O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccc(Cl)cc1 1155739 JHQFFLNRILYREA-UHFFFAOYSA-N 457.360 4.595 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C)c3C)C2=O)cc1OC 1184240 TXELUGMBAWWIEO-MOSHPQCFSA-N 456.589 4.551 10 50 JJCA CCOC(=O)COc1c(/C=C2\SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cccc1OC 16267433 SJXWAPUEFXAQSH-ZDLGFXPLSA-N 493.990 4.705 10 50 JJCA O=C(COC(=O)c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@@H]21)c1ccc([N+](=O)[O-])cc1 169683732 ZQMRKDKGGFLAHB-UYWIDEMCSA-N 456.498 4.788 10 50 JJCA CC(C)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S 2308537 LCDXXFQKXKZCRC-VXPUYCOJSA-N 486.018 4.553 10 50 JJCA CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)cc1 8714022 FBYDDSQSTCBIST-HKWRFOASSA-N 468.600 4.792 10 50 JJCA COc1cccc(O)c1CN1CCc2c(cc(-c3cccc(C(C)=O)c3)c(=O)n2CC=C(C)C)C1 14541082 ZEQRTMQBKNHKRU-UHFFFAOYSA-N 472.585 4.957 10 50 JJCA O=C1/C(=C/c2cc3c(cc2Br)OCO3)SC(=S)N1Cc1ccc(F)cc1 1167069 XIEOKVNMXFPYBU-SOFYXZRVSA-N 452.326 4.718 10 50 JJCA CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O 6214558 KQXMXHNWINRMCO-IBGZPJMESA-N 495.475 4.513 10 50 JJCA O=C(O)c1ccc(COc2ccccc2/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1 15799880 QFUQSGPPIDPSAE-QGOAFFKASA-N 476.485 4.775 10 50 JJCA CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)SC1=S 2584109 UQBHDOAHTKTQGK-MOSHPQCFSA-N 451.573 4.778 10 50 JJCA CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@@H](C(C)=O)[C@@H](c2ccccc2F)C12C(=O)c1ccccc1C2=O 229618497 YDBZXRIHCLXMNT-VJGNERBWSA-N 494.522 4.807 10 50 JJCA Cc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1[N+](=O)[O-] 8974218 ASQVCECTGXXFDB-UHFFFAOYSA-N 450.472 4.935 10 50 JJCA Cc1cc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\SC(=S)N(C)C2=O)ccc1Cl 22229035 KJESMXIMZJBMPA-WQRHYEAKSA-N 464.952 4.845 10 50 JJCA O=C1N=C(O)/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1cccc([N+](=O)[O-])c1 15837282 SQVMEOJEYVCJQB-UDWIEESQSA-N 461.405 4.820 10 50 JJCA COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c1O 14883094 SSPOUHOPDPIYGP-SANMLTNESA-N 480.628 4.537 10 50 JJCA COc1cc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OC(=O)c1ccccc1C 26687006 YODWBDLMICYCLV-RSZPVBOMSA-N 469.584 4.603 10 50 JJCA COc1ccccc1N1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)NC1=S 9353363 AIGZGLDROBKEKV-QNGOZBTKSA-N 467.550 4.530 10 50 JJCA COc1cccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1O 12040045 AQDHKSRWTBCSKG-QHCPKHFHSA-N 494.661 4.691 10 50 JJCA COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccc(Cl)cc1Cl 2904582 OIZHSYVUNVXNKD-REZTVBANSA-N 484.382 4.867 10 50 JJCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c1 169684223 UHDIDDINXMOJFI-CYXNTTPDSA-N 487.511 4.843 10 50 JJCA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3Cl)C(=O)c3ccccc3C2=O)cc1C 101133410 WUODJBGZKIXOMF-ZRBLBEILSA-N 485.923 4.652 10 50 JJCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)c1C 227194930 OREWNDKABKVJMN-ZLNRFVROSA-N 485.923 4.652 10 50 JJCA CN(C)c1ccc([C@H]2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1 863329 LLPKMSAUNXLXHE-HXUWFJFHSA-N 459.365 4.509 10 50 JJCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccccc4C)c(OC)c3)C2=O)cc1 16212522 XDSWFYFCLLYIFS-HAHDFKILSA-N 470.525 4.811 10 50 JJCA CCCCN1C(=O)/C(=C/c2c(N(C)Cc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 2279925 NCCNPWCSGBPJRN-HKWRFOASSA-N 478.643 4.641 10 50 JJCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cc(Cl)ccc4C)C(=O)[C@@H]23)cc1 18179932 HBOZCCLXYMBKFN-VJBWXMMDSA-N 485.923 4.652 10 50 JJCA CCOc1cc(Br)cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1O 16688197 YIHAPZGYQLPKJP-SXGWCWSVSA-N 450.379 4.955 10 50 JJCA CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S 16730738 VJDYGXRCFJBDFV-VXPUYCOJSA-N 486.018 4.697 10 50 JJCA COC(=O)c1c(C)sc(C(C(=O)c2ccc(F)cc2)c2sc(C)c(C(=O)OC)c2O)c1O 12372120 POMUPURPNDBSMY-UHFFFAOYSA-N 478.519 4.565 10 50 JJCA O=C(O)c1cc(-c2ccc(/C=C3\C(=O)N(Cc4ccco4)C(=S)N=C3O)o2)ccc1Cl 16264752 VBEUKFFCSWZRCG-DHDCSXOGSA-N 456.863 4.558 10 50 JJCA Cc1nc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)sc1C 1775971970 PSPSRAHSWLTYCK-DEOSSOPVSA-N 471.586 4.500 10 50 JJCA CCn1c(/C=C/c2cn(C)c3ccccc23)nc2ccc(I)cc2c1=O 9066157 JITFNOKJAZZKQR-DHZHZOJOSA-N 455.299 4.683 10 50 JJCA O=c1c2cc(I)ccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1 9380729 JXCZQPIRZPSLHQ-DHZHZOJOSA-N 465.294 4.615 10 50 JJCA CCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccccc4Cl)cc3)C(=O)N=C2S1 13942381 PJPATWKEHKXWPH-DVCMMGIKSA-N 454.939 4.827 10 50 JJCA CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S 1759155 JWRNFZPLWHUJBO-DQRAZIAOSA-N 497.617 4.963 10 50 JJCA O=C1/C(=C/C=C2/SC(=S)N(Cc3ccccc3)C2=O)SC(=S)N1Cc1ccccc1 2816416 UUROCNIJGRUBIA-MJZABRMRSA-N 468.650 4.875 10 50 JJCA COCCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)SC1=S 2980418 QIKYZWBXSNFHLX-WQRHYEAKSA-N 464.952 4.675 10 50 JJCA N=C1/C(=C/c2ccccc2OCCOc2ccccc2)C(=O)N=C2SC(c3ccccc3)=NN12 7018049 KPIAGFBZMNNZAR-RKOFDGRNSA-N 468.538 4.812 10 50 JJCA CCOc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1O 64045174 ADHZMNDTPLMWGN-JOCHJYFZSA-N 482.650 4.794 10 50 JJCA Cc1cccc(C(=O)N2C(=O)/C(=C\c3ccc(I)cc3)SC2=S)c1 408718528 VNJOIQNUKJWCFM-XNTDXEJSSA-N 465.337 4.641 10 50 JJCA CN(C)c1ccc(-n2cccc2/C=C2/C(=O)N(c3ccc(Br)cc3)C(=S)N=C2O)cc1 2163193 WMMSFWJVKVXICM-XSFVSMFZSA-N 495.402 4.977 10 50 JJCA CCn1c(/C=C/c2c(C)n(C)c3ccccc23)nc2ccc(I)cc2c1=O 8432528 LDOQOHATDLAYSC-ZRDIBKRKSA-N 469.326 4.992 10 50 JJCA CCc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(C)C2=O)c1 2962992 AUHIJTPNSCHMRX-DEDYPNTBSA-N 458.561 4.754 10 50 JJCA COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1 11582444 ZXXQMEORGHJLAC-LTGZKZEYSA-N 496.654 4.892 10 50 JJCA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5cccs5)cc4c3)CC2)c(O)c1 12155797 ODXPPIUVPLXZPL-UHFFFAOYSA-N 492.597 4.622 10 50 JJCA O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1 2805960 OUOKLZMCNZFDIS-UHFFFAOYSA-N 462.418 4.924 10 50 JJCA Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O 6860211 PNWVWZWTPBMRFH-MTJSOVHGSA-N 491.887 4.802 10 50 JJCA CC1=NN(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 16156196 XUWOZPMSUGATAZ-ODLFYWEKSA-N 476.341 4.707 10 50 JJCA COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3C[C@H](C)O[C@@H](C)C3)c(O)ccc2c1=O 19790402 ODCIVOAMSKNJQV-KBPBESRZSA-N 463.452 4.802 10 50 JJCA biogenic,in-vitro CCCCN1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3c(C)cccn3c2=O)SC1=S 16805167 LGRZPTIEOKDXQJ-ZHZULCJRSA-N 494.642 4.625 10 50 JJCA O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(Cc4cccnc4)C3=O)cc2)cc1 4399568 FYKRXTGGBIJWFX-MTJSOVHGSA-N 462.552 4.760 10 50 JJCA COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1ccc(Br)cc1 16158165 KDSNGZGTCDQUID-LDADJPATSA-N 480.405 4.747 10 50 JJCA CCOC(=O)c1c2c(n(Cc3ccccc3)c1C)C(=O)C(=O)c1ccc(Br)cc1-2 2291879 UOLFOKLUUVJHBT-UHFFFAOYSA-N 452.304 4.830 10 50 JJCA Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(C)C)C3=O)c3ccccc32)c(C)c1 2695378 XTCPGJGNSJOIPO-DQRAZIAOSA-N 479.627 4.516 10 50 JJCA CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 100148066 XZRBYOCWWJMJRZ-BOPFTXTBSA-N 450.834 4.803 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC(=O)c4cccc(C)c4)c(Cl)c3)C2=O)cc1 16247399 DRASYBAVUHYZIT-MOSHPQCFSA-N 474.900 4.842 10 50 JJCA Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)cc1Cl 22289229 VAZNVSMZIKOGSF-MHWRWJLKSA-N 458.257 4.931 10 50 JJCA O=C(COC(=O)c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21)c1ccc([N+](=O)[O-])cc1 239439253 ZQMRKDKGGFLAHB-IZZBFERCSA-N 456.498 4.788 10 50 JJCA COc1ccc(N2CCN(C(=O)c3cc(-c4ccccn4)nc4ccc(Cl)cc34)CC2)cc1 13153095 SHGXWDQXYFXNNM-UHFFFAOYSA-N 458.949 4.921 10 50 JJCA CCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2cc(Br)ccc21 16730300 DJUNLIWXBXEPGD-ZCXUNETKSA-N 473.417 4.977 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCc4ccccc4Cl)c4ccccc34)[C@@H]21 1772501457 VVMKMCFDGWYHAW-HHHXNRCGSA-N 484.987 4.758 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)c(C)c1 2671940 SJXYYHSDGOTHGW-KQWNVCNZSA-N 474.586 4.549 10 50 JJCA COC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)o2)cc1 13898091 MJPPAGVNAUGARM-IVTJCWFQSA-N 462.531 4.933 10 50 JJCA COc1ccc(OS(=O)(=O)c2ccccc2)c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1 2812018 AGSWMYQTWXIWCI-JCMHNJIXSA-N 497.619 4.864 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCCc4ccccc4)c4ccccc34)[C@H]21 1775971840 OVSQTEFUCIJTQE-PMERELPUSA-N 492.623 4.927 10 50 JJCA O=C1N=C(O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccccc1 1161054 LYGPIIFBPDKEST-HYARGMPZSA-N 457.442 4.676 10 50 JJCA O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ccc(OCc3ccccc3)cc2)CC1 2789397 OQBJNKVOOTVRGS-UHFFFAOYSA-N 451.910 4.790 10 50 JJCA COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(F)c2)SC1=S 2508719 JLPMXBOLDRRSPN-STZFKDTASA-N 483.590 4.925 10 50 JJCA CCCCCN1C(=O)/C(=C2\SC(=S)N(C(C)C)C2=O)c2cc(Br)ccc21 16731934 MDUKUDKEHFLUIH-NXVVXOECSA-N 453.427 4.966 10 50 JJCA O=C1/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 1165003 PMUROIMDPOQTME-XBLUXWHVSA-N 474.412 4.642 10 50 JJCA COc1cc(C)ccc1OCCOc1ccc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc1Cl 16214240 HZAPEROPZCEFGY-ZWRUMINSSA-N 469.950 4.892 10 50 JJCA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Br)ccc2O)C(=O)N1c1ccccc1Cl 136432097 TUTOBFTYNPYTLB-PCCBWWKXSA-N 499.748 4.859 10 50 JJCA COc1ccc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 143135373 PLUYFBRIGUAKBR-UHFFFAOYSA-N 475.592 4.618 10 50 JJCA Cc1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c1C 1189528 BOHGGNIZTFUIOF-NDENLUEZSA-N 454.573 4.652 10 50 JJCA COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1 2959412 ZNISOIXEKPLITL-PXLXIMEGSA-N 497.619 4.864 10 50 JJCA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(C)=O)cc3)C2=O)cc1 1180523 VIFJVECMVMHLIQ-ZHZULCJRSA-N 454.573 4.518 10 50 JJCA Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(C)C)C3=O)c3ccccc32)cc1C 2695415 NOELTDYQPCVKPR-DQRAZIAOSA-N 479.627 4.516 10 50 JJCA CCOc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)ccc1OCc1ccc(F)cc1 13940100 JGPQYLCSKFCSSL-FOIIZDKOSA-N 492.454 4.985 10 50 JJCA Cc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)cc2)c1 9425593 BXGQPQPNWGVOLS-HQFASYQYSA-N 474.464 4.634 10 50 JJCA CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C(O)=NC2=S)c1 20025338 BLSCWBCJXVDBKB-UYRXBGFRSA-N 462.483 4.715 10 50 JJCA O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 8763375 NAIVJPFAWYCMGZ-GQEMFKIVSA-N 466.496 4.882 10 50 JJCA Cc1cccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])cc(Br)c3O)SC2=S)c1 12462777 QVRWXCIPARSBJT-AUWJEWJLSA-N 451.323 4.777 10 50 JJCA CCN(Cc1ccccc1)Cc1cc(I)cc(I)c1O 16662871 YFERVDSQUJWNEZ-UHFFFAOYSA-N 493.126 4.624 10 50 JJCA CN(C)c1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1 33818256 VEXHTWCGMXVYEO-HXUWFJFHSA-N 472.705 4.996 10 50 JJCA COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)cc2)cc1 22258181 PPYDWJPOFVMIFX-KQIPJKQZSA-N 481.595 4.694 10 50 JJCA COc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1 967024 HDCGSMFWHXPGPY-WOJGMQOQSA-N 463.964 4.604 10 50 JJCA COCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Br)cc2)SC1=S 2980518 KCEUNBWRBNYMLH-PDGQHHTCSA-N 464.406 4.876 10 50 JJCA O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc2ccccc12 8445572 DMRDWXZVPTTZTC-CCDWMCETSA-N 473.484 4.535 10 50 JJCA biogenic CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 8764022 BXKJBJYOBOLLPK-RGEXLXHISA-N 455.561 4.777 10 50 JJCA COc1ccc(OC)c(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=S)c1 9327369 HCMBWEPPQOBCTC-HMAPJEAMSA-N 497.576 4.538 10 50 JJCA CN(C(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21)C1CCCCC1 253402055 FZSOJXCPVWXUOY-MHZLTWQESA-N 456.590 4.579 10 50 JJCA biogenic CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4cccc(F)c4)c4ccccc34)[C@@H]21 1775972020 SNIOFKJLERBTCL-MUUNZHRXSA-N 482.559 4.634 10 50 JJCA Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CC(C)C)C2=O)c2ccccc21 16730693 YDMJGYFMTPZMBO-XDOYNYLZSA-N 479.627 4.516 10 50 JJCA O=C1C[C@@H](N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)C(=O)N1c1ccc(Cl)cc1 100143763 QDZYAHHBKWDCSG-AVIKPIRVSA-N 463.367 4.527 10 50 JJCA O=C1/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1 1145620 ASSLOZRUXVSSMR-XLNRJJMWSA-N 498.633 4.751 10 50 JJCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(O)=NC2=S)cc1 2303456 GAJVVRCLKZZTGJ-CPNJWEJPSA-N 463.471 4.925 10 50 JJCA CCOc1ccc(C2=NCc3cc(C4=NCc5cc(N6CCN(C)CC6)ccc5N4)ccc3N2)cc1 25782818 LARVTWLLJUQYBB-UHFFFAOYSA-N 480.616 4.582 10 50 JJCA COc1cc([C@H]2CC(=O)Oc3c2c2nc4ccccc4nc2c2ccccc32)ccc1OCC(=O)O 217852231 ZYXLBBGRFNSZOG-GOSISDBHSA-N 480.476 4.849 10 50 JJCA biogenic COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2cc(OC)ccc2O)CC1 14986687 AOMDZXOTIQBJCI-GDLZYMKVSA-N 489.660 4.768 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)ccc1OCC(=O)Nc1ccc(C)cc1 16183386 ZRCCXDAVTQDGAM-HYARGMPZSA-N 499.523 4.836 10 50 JJCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccc(F)cc1 15823063 JAHZOYRBMALGOE-UYRXBGFRSA-N 478.451 4.609 10 50 JJCA O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccccc1Cl 1091711 CWEQDSOUANMRPJ-ZROIWOOFSA-N 453.770 4.649 10 50 JJCA CCOc1ccc(C(=O)c2coc3ccc(O)c(CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c23)cc1 253403237 GZFKKTCWSLXKFK-QUCCMNQESA-N 484.552 4.549 10 50 JJCA biogenic Cc1cc(Oc2cc(NS(=O)(=O)c3cccc4nonc34)cc([N+](=O)[O-])c2)ccc1Cl 20352465 OTIZNIIBVMJALP-UHFFFAOYSA-N 460.855 4.686 10 50 JJCA O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)Nc1ccccc1 1211664 CIRPEJGBTBTGHX-HMAPJEAMSA-N 498.926 4.600 10 50 JJCA O=C1N=C(O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C(=O)N1c1cccc([N+](=O)[O-])c1 15836241 XHROSAOGFJDRGF-CIAFOILYSA-N 461.405 4.820 10 50 JJCA CCc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O 101481870 YTKROFSERJIPEH-YTFSRNRJSA-N 485.923 4.598 10 50 JJCA CCOc1cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccc(OC)cc2)ccc1O 15857623 PSYLASZJPJFULA-STZFKDTASA-N 459.458 4.542 10 50 JJCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(F)(F)F)c1 1185298 WJKSCWYPRHDXBU-MFOYZWKCSA-N 480.489 4.664 10 50 JJCA OCCOCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 31938651 KZLMZAAAQRUNKZ-DENHBWNVSA-N 478.580 4.618 10 50 JJCA CC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccccc1 102101811 DRAIHHFNTHMOND-ZGBROZEESA-N 450.476 4.601 10 50 JJCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S 1788178 FEPPJLIFJBHBND-VYZDWREFSA-N 474.947 4.615 10 50 JJCA O=C1N=C(O)/C(=C/c2cccc(OCc3cccc(F)c3)c2)C(=O)N1c1cccc([N+](=O)[O-])c1 16156516 SVUZBBFFRCJWGS-MTJSOVHGSA-N 461.405 4.820 10 50 JJCA O=S(=O)(O)c1ccc2c(N=Nc3cccc4ccccc34)c(O)c(S(=O)(=O)O)cc2c1 263592643 AIOLRLMFOWGSPL-UHFFFAOYSA-N 458.473 4.607 10 50 JJCA Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(Br)cc1 9110053 MGLFUOQPVZSDLE-UDWIEESQSA-N 450.361 4.627 10 50 JJCA CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Br)c1OCc1ccccc1F 16214015 IDKSQHHQGXCSIT-ZDLGFXPLSA-N 493.354 4.672 10 50 JJCA COc1cccc(C[C@H](C2CCN(Cc3c(O)cccc3OC)CC2)N(C)Cc2cccnc2)c1 299771364 XACGNVQXXCWGIJ-HHHXNRCGSA-N 475.633 4.760 10 50 JJCA CCN1C(=O)/C(=C\c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)SC1=S 6470487 LYPGOEVRWNZEMT-GZTJUZNOSA-N 498.445 4.746 10 50 JJCA CC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S 8763405 XCTMUWMKPHBVIO-GULXKOIASA-N 452.351 4.774 10 50 JJCA COC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(=O)OC)c1C 1138683 BRVGQSXYJLHHQJ-QNGOZBTKSA-N 488.515 4.897 10 50 JJCA COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\SC(=S)N(C(C)C)C3=O)cc2OC)cc1 1171832 TWQRGPVPGRDEOU-UCBHFQESSA-N 469.584 4.932 10 50 JJCA CCc1nnc(NC(=O)CCCN2C(=O)/C(=C/C(C)=C/c3ccccc3)SC2=S)s1 2990854 OGSUUHLUVFWUSG-QLKCLSONSA-N 458.634 4.667 10 50 JJCA CCCCN1C(=O)/C(=C2/C(=O)N(CCCC)c3ccc(Br)cc32)SC1=S 16731366 CDUBKZUBUMMBDV-NXVVXOECSA-N 453.427 4.967 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCc4cccc(Cl)c4)c4ccccc34)[C@@H]21 1775971810 NNHWBONZUZDCGY-HHHXNRCGSA-N 484.987 4.758 10 50 JJCA O=C1OC(c2ccc(F)cc2)=N/C1=C/c1cccn1CCOc1ccc(Br)cc1 1119883 PVQXJITYISEGBM-XSFVSMFZSA-N 455.283 4.813 10 50 JJCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCCOc4ccc(C)cc4C)cc3)C2=O)cc1 16193448 GQKAYSCVOBODPO-BWAHOGKJSA-N 484.552 4.990 10 50 JJCA CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)cc1 8997108 JHXYFAOMDJSEPQ-GTNKKZTPSA-N 463.622 5.000 10 50 JJCA biogenic CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3OCC)C2=O)cc1 11847448 VTQGOQWTJFGCSB-HKWRFOASSA-N 456.589 4.714 10 50 JJCA COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2nc3ccccc3s2)C1=O 16156199 SOQIUYXBJNNSAF-ATVHPVEESA-N 455.586 4.535 10 50 JJCA COc1cccc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)c1O 13941795 YTBNZVQCMUEUIG-UHFFFAOYSA-N 458.602 4.884 10 50 JJCA CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1 1490073 QTQMRBZOBKYXCG-MHZLTWQESA-N 495.579 4.936 10 50 JJCA biogenic,in-vitro COc1ccc(CN2C(=O)/C(=C/c3ccc(OC)c(Br)c3)SC2=S)cc1 1157778 YMLQKSREMVLJRW-YVLHZVERSA-N 450.379 4.868 10 50 JJCA COc1cc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OC(=O)c1cccc(C)c1 2688636 OALOOMXFNNQLRV-KOMLCTQHSA-N 469.584 4.603 10 50 JJCA Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(C)cc3)c(O)c3ccccc23)cc1 823286 PZICGMWFHYWVJM-UHFFFAOYSA-N 467.568 4.796 10 50 JJCA Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)o1 1131064 CHONILMKDCDFRI-GZTJUZNOSA-N 480.929 4.746 10 50 JJCA COc1cc(Br)c(/C=C2\C(=O)N(c3ccc(C(=O)OC(C)C)cc3)N=C2C)cc1OC 8443119 WTTUYEISBUDZAN-ZDLGFXPLSA-N 487.350 4.838 10 50 JJCA Cc1cc(OCCCOc2ccc(/C=C3\C(=N)N4N=CSC4=NC3=O)cc2)ccc1Cl 16265924 LAAWLNLBDDTZRT-ODJOWLHGSA-N 454.939 4.745 10 50 JJCA Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21 16730519 RDAFBTVHKAWLAA-VHXPQNKSSA-N 499.617 4.752 10 50 JJCA CCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2cc(Br)ccc21 16730798 DYFBDLXYFUYHLJ-MSUUIHNZSA-N 477.405 4.960 10 50 JJCA O=C(O)c1ccccc1-c1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)o1 15723230 QDHLCDKOLUXOGD-GZTJUZNOSA-N 481.258 4.914 10 50 JJCA O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 16671260 RWBSKTKSSIZQDB-FSKGUYTJSA-N 474.412 4.642 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)O)c4C)o3)C(O)=NC2=S)cc1 20030235 MXMMJWMYQVHJHA-XDHOZWIPSA-N 462.483 4.633 10 50 JJCA CCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C(=O)N=C2S1 9070112 TYVARSZYZGVXTM-JLZHIMPBSA-N 474.296 4.646 10 50 JJCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4C)c3C)C2=O)cc1 9260043 FXFJKXAYHHNNLS-HMAPJEAMSA-N 472.501 4.540 10 50 JJCA CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(O)=NC2=S)c1 13810176 PXBRUFKBALWIFS-UYRXBGFRSA-N 463.471 4.925 10 50 JJCA C[C@@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)C1 8837561 LNIIMAPVYXMTKD-QIBHQFNGSA-N 490.654 4.578 10 50 JJCA COc1cc(/C=C2\C(=O)N(c3ccccc3F)C(=O)N=C2O)ccc1OCc1ccc(C(=O)O)cc1 13809803 JHSJZGQFAWCBIN-PDGQHHTCSA-N 490.443 4.618 10 50 JJCA COc1ccc([C@@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1OC 1142726 JNVZCKKYTSILNB-JOCHJYFZSA-N 465.506 4.652 10 50 JJCA COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)SC1=S 2980168 OVCZWKCRZMKEFB-PDGQHHTCSA-N 464.406 4.876 10 50 JJCA COC(=O)c1cccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2C)c1 15013088 DUMAQZFFYMDAIC-MTJSOVHGSA-N 491.931 4.509 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)ccc1OCc1ccccc1F 15837467 FSQIMZMTYZNBIC-YBFXNURJSA-N 491.431 4.828 10 50 JJCA CCn1c(C)c(/C=C/c2nc3ccc(I)cc3c(=O)n2C)c2ccccc21 16426182 YACUVTOYJABHFG-ZRDIBKRKSA-N 469.326 4.992 10 50 JJCA O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1C(=O)c1ccc(Cl)cc1 408718137 LYMKFICUPQDVOH-NTEUORMPSA-N 485.755 4.986 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C(O)=NC2=S)c(OC)c1 2829038 BITPBCKFSYWSTA-UDWIEESQSA-N 479.533 4.922 10 50 JJCA CCOc1cccc(CN(C)Cc2nnc(SCC(C)C)n2-c2cccc(OC)c2)c1O 64103122 FJRIIYKNGSHMSS-UHFFFAOYSA-N 456.612 4.760 10 50 JJCA O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1 2971530 QATPFAHCCRNRLX-GXDHUFHOSA-N 487.320 4.783 10 50 JJCA CC[C@@H](C)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S 2695405 UCGLMXKTLMGAMO-YSGBTYPNSA-N 486.018 4.695 10 50 JJCA Cc1ccccc1OCCOc1ccc(Br)cc1/C=C1\SC(=S)NC1=O 13899541 QFDFUPXWUXPDJO-BOPFTXTBSA-N 450.379 4.704 10 50 JJCA O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(Br)c1 15746470 GICHELCGFVMJDJ-GXDHUFHOSA-N 453.408 4.741 10 50 JJCA CCOc1cc(Br)cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c1O 1146334 IORXDRPPZPVIKQ-BOPFTXTBSA-N 464.406 4.997 10 50 JJCA Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C3CCCC3)C2=O)c2ccccc21 16731960 LABCCRJRWNOTQG-LNVKXUELSA-N 491.638 4.803 10 50 JJCA CCCCN1C(=O)/C(=C\c2c(N(CCC)CCC)nc3c(C)cccn3c2=O)SC1=S 13750814 MASFFIRKZDXUQH-OBGWFSINSA-N 458.653 4.631 10 50 JJCA O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S 1820778 OMAHMNKEVZUXAY-MRCUWXFGSA-N 484.574 4.589 10 50 JJCA CC(C)(C)OC(=O)N1CCN([C@@H](c2ccc(Br)s2)c2ccccc2O)CC1 16123893 BEACPFZMAYGLRW-GOSISDBHSA-N 453.402 4.858 10 50 JJCA CCCN1C(=O)/C(=C/c2c(N[C@@H](C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S 1248313 PSFXOQUHABBYGI-UYPHOHSBSA-N 464.616 4.787 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCc3cccc([N+](=O)[O-])c3)C2=O)cc1Cl 9259971 ZZSCMTTZUSBGHO-NDENLUEZSA-N 491.887 4.802 10 50 JJCA COc1cc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)ccc1OCc1ccccc1Cl 32694342 ZBCQLDHCIVDPBM-XDHOZWIPSA-N 477.991 4.994 10 50 JJCA CCCC1=NN2C(=N)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(Cl)c3)C(=O)N=C2S1 16213543 MLTYXQXJOHASOG-SOPDNMILSA-N 488.978 4.527 10 50 JJCA N=C1/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N=C2SC(Cc3cccs3)=NN12 9763080 QARMOGMWOQBZPN-ONVPTEKUSA-N 462.512 4.568 10 50 JJCA Cc1ccc(OCCCn2cc(/C=C3\C(=N)N4N=CSC4=NC3=O)c3ccccc32)cc1C 16265797 MGSLSFDEVQCICO-FKSIKXIZSA-N 457.559 4.976 10 50 JJCA CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(CC(C)C)s3)C2=O)cc1 15746476 MOXXFOGXQUZDPY-VBKFSLOCSA-N 460.650 4.529 10 50 JJCA COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)c1 2866616 CXULTUJYCXFFAJ-UHFFFAOYSA-N 474.585 4.971 10 50 JJCA N=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N=C2SC(COc3ccccc3)=NN12 8721909 LRSKAUYIJWDAAC-IFSHFEHQSA-N 473.470 4.553 10 50 JJCA O=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S 8763374 IVNZKITXBSOBQB-TVNWYLLRSA-N 466.496 4.882 10 50 JJCA O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc(O)cc2C(=O)O)c1)c1ccccc1 3004360 MHLHWZHOAAXCFI-UHFFFAOYSA-N 495.491 4.847 10 50 JJCA CCc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1 19793037 UVKJAVYVYCSOOG-UHFFFAOYSA-N 462.468 4.620 10 50 JJCA CN(C)c1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1 45067852 JCXVESZICHATOD-LJQANCHMSA-N 490.745 4.559 10 50 JJCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(N3C[C@H](C)C[C@@H](C)C3)nc12 8922906 MFDKMMPDBCXAKC-VTLGGBRFSA-N 482.675 4.629 10 50 JJCA CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCc1ccc(F)cc1 13800014 PNQQWBFSLHIBBZ-KUYAPCGNSA-N 452.511 4.833 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1C 4131708 WUODJBGZKIXOMF-RJGXRXQPSA-N 485.923 4.652 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c1 15987971 WLSDOYLEBMRCGH-KGENOOAVSA-N 493.610 4.922 10 50 JJCA CC(=O)Nc1ccc(-n2c(C)cc(/C=C3\C(=O)N=C(O)N(c4ccc(C)c(C)c4)C3=O)c2C)cc1 1092429 VGEKYBDOIFEEAC-ZVHZXABRSA-N 470.529 4.540 10 50 JJCA COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 2288285 WJUBETZDMFZLKT-JAIQZWGSSA-N 496.522 4.817 10 50 JJCA CN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc23)CC1 19791516 OKLQAJIBQJVQMB-UHFFFAOYSA-N 452.860 4.585 10 50 JJCA biogenic COc1cc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)cc(I)c1O 2818233 QTUMPSYNRBPRQV-GDNBJRDFSA-N 489.400 4.787 10 50 JJCA Cc1ccc(S(=O)(=O)Nc2cc(Sc3nnnn3-c3ccccc3)c(O)c3ccccc23)cc1 2883581 JKAAYRGQCFFKCH-UHFFFAOYSA-N 489.582 4.782 10 50 JJCA COc1ccc(I)cc1/C=C1/SC(=S)N(c2ccccc2)C1=O 13914334 IUAADDZNZUGYJM-XNTDXEJSSA-N 453.326 4.706 10 50 JJCA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc(OC)c2O)CC1 15000827 CEOCIZIASSKQTI-MUUNZHRXSA-N 489.660 4.768 10 50 JJCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(N3CCCCC3)nc12 16247442 WWVKIJCIZJFNER-XDJHFCHBSA-N 468.648 4.527 10 50 JJCA O=C1/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC(=S)N1c1ccccc1Cl 33314250 QINPXDCSPRVFKM-VBKFSLOCSA-N 452.879 4.711 10 50 JJCA N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(COc3ccccc3)=NN12 30738206 XDAJCKPRZJZIGW-YIFJCWOOSA-N 473.470 4.553 10 50 JJCA CN(Cc1ccccc1OCc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)c(F)c1 2325776725 PNHLSAYCZPDYRD-UHFFFAOYSA-N 463.553 4.583 10 50 JJCA CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(N(C)C)cc6)[nH]c5c4)[nH]c3c2)CC1 2047210 VMCOQLKKSNQANE-UHFFFAOYSA-N 451.578 4.591 10 50 JJCA in-vivo CCOc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCC(=O)O 2119804 WDCADIHLBVICKE-RQZCQDPDSA-N 483.489 4.973 10 50 JJCA O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\NCCC(c1ccccc1)c1ccccc1 19608179 NOBASNJMYCEVIK-QJOMJCCJSA-N 476.001 4.783 10 50 JJCA CCCCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1OC 2995496 ISZCECQPMOQILL-ATVHPVEESA-N 462.424 4.921 10 50 JJCA CCOC(=O)/C(=C(/C)NCc1ccccc1)c1c(O)cc(Br)c(O)c1Br 19707229 DQJTVJPRMLVSTP-PTNGSMBKSA-N 485.172 4.707 10 50 JJCA COc1ccc(CCN2C(=O)/C(=C/c3c[nH]nc3-c3ccccc3)SC2=S)cc1OC 9360850 SAIQRIGOHNIJSC-MOSHPQCFSA-N 451.573 4.538 10 50 JJCA COc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O 15799808 KJLUQFBCLXZVMX-GHXNOFRVSA-N 459.207 4.687 10 50 JJCA CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S 16729678 FOJPCCSDMFYUOF-DQRAZIAOSA-N 479.627 4.660 10 50 JJCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(F)c(Cl)c1 1145998 JIXALZWDYHUDML-NVMNQCDNSA-N 478.954 4.828 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C(O)=NC2=S)cc1 2873456 FGVIZCMJKVQWKB-KGENOOAVSA-N 474.538 4.954 10 50 JJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1[N+](=O)[O-] 8714033 IYTURJZLRVHXMF-ATVHPVEESA-N 461.952 4.868 10 50 JJCA O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S 1215717 OLZVBHXSBXOAJU-FRKPEAEDSA-N 454.356 4.858 10 50 JJCA COC(=O)c1cc(-c2ccc(/C=C3\C(=O)NN(c4ccc(C)c(Cl)c4)C3=O)o2)ccc1Cl 207341929 YSKDISQJNFZHST-GZTJUZNOSA-N 471.296 4.810 10 50 JJCA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc2c(c1)OCO2 1805182 QKIPAEBFFRXILI-LDADJPATSA-N 460.602 4.877 10 50 JJCA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)o1 32636329 ORLGUKDSZPGBBJ-WPTKKBASSA-N 473.470 4.531 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCSc4ccccc4)c4ccccc34)[C@H]21 888090764 RVDOYDZOHIINFL-NDEPHWFRSA-N 496.636 4.697 10 50 JJCA CCCCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3c(C)cccn3c2=O)SC1=S 16713737 ZDTNJPNRJLWBHN-ZHZULCJRSA-N 478.643 4.925 10 50 JJCA CC[C@H](C)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S 16805359 KBARPUZLQFRCNG-UUPHZHHOSA-N 486.018 4.695 10 50 JJCA CC[C@@H](C)N1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3ccc(C)cn3c2=O)SC1=S 1147580 VYTGRRSHBWQMPG-SDLDRHLBSA-N 494.642 4.623 10 50 JJCA CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OCCOc1ccc(OC)cc1 22229079 JBFVGMRFYIRLAR-QNGOZBTKSA-N 459.589 4.773 10 50 JJCA O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 6974287 QCBOGXWOFQEXFO-UVTDQMKNSA-N 488.308 4.993 10 50 JJCA C[C@@H]1C(=O)[C@H](C)[C@@H](c2cc(Br)ccc2O)N[C@H]1c1cc(Br)ccc1O 101060939 OABITYYYJTZDBK-AKTMJFKJSA-N 469.173 4.850 10 50 JJCA CC1=NN(c2ccccc2)C(=O)[C@H]1N=Nc1cc(OC(C)C)c(N2CCOCC2)cc1OC(C)C 252427808 GSEKNFDROQWGJX-VWLOTQADSA-N 479.581 4.973 10 50 JJCA Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)C(=O)NC2=S)c1 2817188 SLDMNGLRCMKBSY-WOJGMQOQSA-N 480.929 4.746 10 50 JJCA O=C(C(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1)c1ccccc1 16133932 RLIAGQLOSJHJOT-UHFFFAOYSA-N 474.468 4.883 10 50 JJCA COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C/NCCc2ccccc2)cc1 101318007 IGHCGTRPKLIAOX-HEHNFIMWSA-N 454.555 4.772 10 50 JJCA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4cc(C)ccn4)c3C)C2=O)c1 6456236 XPJYRAFAIHQQMO-BKUYFWCQSA-N 460.559 4.781 10 50 JJCA Cc1ccc(CNc2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 2390547 XMYKYEHXCHHXSG-JAIQZWGSSA-N 478.643 4.781 10 50 JJCA COc1cccc(O)c1CN1CCC([C@@H](Cc2ccc(F)cc2)N(C)Cc2cn(C)nc2C)CC1 14964562 RHEVDGJJLUKICC-AREMUKBSSA-N 480.628 4.537 10 50 JJCA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)o1 15799914 DMGQOACPDZCETA-RVDMUPIBSA-N 467.434 4.674 10 50 JJCA O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(Br)c1 1120709 OUWYZLQYEACQMI-LDADJPATSA-N 497.732 4.783 10 50 JJCA Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)o1 32636327 MANLQLPLUVGIHL-FZAWDKCWSA-N 457.471 4.831 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(O)=NC2=S)cc1 2262385 NOTNTTHVNJPNMO-XDHOZWIPSA-N 463.471 4.843 10 50 JJCA COc1cc(N2C(=O)N=C(O)/C(=C\c3ccc(OC(C)C)c(OC)c3)C2=O)c(OC)cc1Cl 2982340 ACXCPKBDVDITCO-RIYZIHGNSA-N 474.897 4.660 10 50 JJCA COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)N(c5ccc(C)cc5)N=C4C)[C@@H]3C2)cc1 248134809 MGYJKQTUAYBLTQ-YTMVLYRLSA-N 466.585 4.664 10 50 JJCA CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S 16729563 OLSPTUWODHITJH-DQRAZIAOSA-N 479.627 4.660 10 50 JJCA Cc1ccc(OCCOc2ccc(Br)cc2)c(/C=C2\SC(=S)NC2=O)c1 22358378 KWYRFOQODICJRK-BOPFTXTBSA-N 450.379 4.704 10 50 JJCA Cc1cc(C(=O)COC(=O)c2nnc(O)c3ccccc23)c(C)n1-c1cccc(C(F)(F)F)c1 745883853 QHNGZYMMMQEPLM-UHFFFAOYSA-N 469.419 4.801 10 50 JJCA COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 1161154 PWDUBRZDCNDFJV-MOSHPQCFSA-N 482.964 4.686 10 50 JJCA COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC(=O)O 16193386 FREATLCQFIGACA-APSNUPSMSA-N 470.355 4.871 10 50 JJCA CCOC(=O)c1oc2c(CN3CCC[C@@H](C)C3)c(O)ccc2c(=O)c1-c1ccccc1OC 9033600 NLCQKVNXTOXWTL-MRXNPFEDSA-N 451.519 4.583 10 50 JJCA biogenic CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CC)Cc3ccccc3)C2=O)cc1 12223375 DVVHVKBIBUZFFU-PGMHBOJBSA-N 454.617 4.725 10 50 JJCA CCOc1cc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(Br)cc1O 1166384 JVFCIFGTHUNNJD-NVMNQCDNSA-N 480.405 4.963 10 50 JJCA COc1ccc(C(=O)Oc2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)cc2OC)cc1OC 101717408 HDFJXQORQKMPQK-KGENOOAVSA-N 472.497 4.738 10 50 JJCA Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccc(O)cc1 1152364 JKPYQLLIAUFFCQ-MTJSOVHGSA-N 465.506 4.614 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3Cl)C2=O)cc1OC 1161483 FXQZMLJKOAZCPF-UYRXBGFRSA-N 477.007 4.977 10 50 JJCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1F 15837662 JTIPJYAAXMALBL-AQTBWJFISA-N 478.451 4.609 10 50 JJCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1nc2c(s1)CCCC2 888103849 DPYURISWFICDLT-UHFFFAOYSA-N 481.581 4.548 10 50 JJCA COc1ccc(N2CCN(c3oc(-c4ccccc4)nc3S(=O)(=O)c3ccc(F)cc3)CC2)cc1 10272058 COBZVTYWGRTRSL-UHFFFAOYSA-N 493.560 4.649 10 50 JJCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1OCc1cccc(F)c1 15837824 PJGGFVXBQTURKZ-UYRXBGFRSA-N 478.451 4.609 10 50 JJCA O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)ccc1Cl)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 169680805 RMWIOLBATDPVBO-HBMCJLEFSA-N 492.314 4.689 10 50 JJCA COc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccccc1 13765820 VNWOIVHPEFPQHH-DEDYPNTBSA-N 451.525 4.909 10 50 JJCA COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc12 917713470 JTLVDSAHKNXGLS-UHFFFAOYSA-N 482.583 4.758 10 50 JJCA COc1ccc(N2C(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)SC2=S)cc1 8443389 QKRBHIYBTYSANR-OQLLNIDSSA-N 452.351 4.578 10 50 JJCA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc(OC)c2O)CC1 15000825 CEOCIZIASSKQTI-NDEPHWFRSA-N 489.660 4.768 10 50 JJCA O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)c1 6142938 BZSARYWBOCAOOV-UHFFFAOYSA-N 459.530 4.862 10 50 JJCA CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3OC)c(OC)c2)SC1=S 15857163 JYONICUOWPMOPB-RCCKNPSSSA-N 459.589 4.773 10 50 JJCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCC1=CCCCC1 888103986 QWLZVYQZXKFANT-UHFFFAOYSA-N 452.558 4.581 10 50 JJCA COc1ccc(Cl)cc1-n1c(C)cc(C(=O)N2CCc3cc(C(=O)N(C)C)ccc32)c1C 2325709310 FMOCVBAUPULGEE-UHFFFAOYSA-N 451.954 4.661 10 50 JJCA CCCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccccc4OC)cc3)C(=O)N=C2S1 8453038 NEYVBMUUOAMYOR-RBGLVPEDSA-N 464.547 4.572 10 50 JJCA O=C1N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)S/C1=C/c1cccc(O)c1 22242147 FPVVPAGWXCVNDW-LYBHJNIJSA-N 455.583 4.770 10 50 JJCA O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)SC(=S)N1c1cccc(F)c1 33319862 UAVNLBWKSMWNTO-ACAGNQJTSA-N 455.286 4.608 10 50 JJCA CN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2ccccc21 9335083 MJIVWPMJAMEWQY-VXPUYCOJSA-N 460.621 4.830 10 50 JJCA Cc1cc(C)c(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c(C)c1 1164609 GYSLHYFVCAAVHX-NDENLUEZSA-N 468.600 4.961 10 50 JJCA CCN(CC)c1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1 1244258 SWKGBPDEPRSSKL-ZHZULCJRSA-N 458.605 4.964 10 50 JJCA O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 2076375 DUDXZYLGXTZTGT-GXDHUFHOSA-N 487.320 4.783 10 50 JJCA CCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OCC)c1OCC 8496661 MKQVDSXQKADBBA-UHFFFAOYSA-N 459.498 4.910 10 50 JJCA COc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O 9310338 VGMCARBOZNLJDO-OQLLNIDSSA-N 451.323 4.772 10 50 JJCA O=C1NC(=O)c2cc(-c3ccc(/C=C4\C(=O)N(c5ccccc5)N=C4c4ccccc4)o3)ccc21 16246757 DYRUSRXIHUVXAG-KQWNVCNZSA-N 459.461 4.665 10 50 JJCA CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1 238937013 SUSDHPZZPZIMDQ-MVERNJQCSA-N 497.517 4.817 10 50 JJCA Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1 100415473 TUAPIZKMWPQYEQ-VABKMULXSA-N 485.923 4.652 10 50 JJCA CCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1OC 1799475 CUJGYEUOKXIGCH-PDGQHHTCSA-N 462.980 4.684 10 50 JJCA O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 15799686 ZXWRIUKFJPVVNM-GZTJUZNOSA-N 471.307 4.680 10 50 JJCA CCOc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(Br)c1OC 1128067 DMDCTZRSWMSIGX-DHDCSXOGSA-N 454.367 4.851 10 50 JJCA CCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccccc1Cl 1476370 LKEPKGFZPGGCKX-VCHYOVAHSA-N 463.964 4.604 10 50 JJCA O=C(O)c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1 2866528 UPSLYCUVNKUACH-UHFFFAOYSA-N 458.542 4.652 10 50 JJCA COCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)SC1=S 9634103 MCADBWRPPPQPAZ-PXLXIMEGSA-N 495.626 4.794 10 50 JJCA COc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(c5ccccc5)SC4=NC3=O)cc2)c1 15800654 AJAYRTOMUAVCDR-CLKZTBQTSA-N 498.564 4.820 10 50 JJCA CCOC(=O)c1c(NC(=O)C[C@H](C(=O)O)c2ccc(OC(C)C)cc2)sc2c1CCCC2 16193487 JBFJTJPVCTUIRM-SFHVURJKSA-N 459.564 4.788 10 50 JJCA Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)ccc1OC(C)C 26687544 WGMPQHZIHXHSST-JLPGSUDCSA-N 488.613 4.937 10 50 JJCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OC(=O)c4cccc(C)c4)c3)C2=O)cc1Cl 1120923 VXGMLDWQRVONDL-MOSHPQCFSA-N 490.899 4.543 10 50 JJCA COc1cc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1 1458680 XRCIGYRXGMHPNP-RONKMWSCSA-N 490.002 4.948 10 50 JJCA C[C@@H]1C(=O)[C@H](C)[C@H](c2cc(Br)ccc2O)N[C@H]1c1cc(Br)ccc1O 13151436 OABITYYYJTZDBK-AYBUMKCRSA-N 469.173 4.850 10 50 JJCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(=O)c1ccco1 16247601 QREDMBTXHQQGGX-BOPFTXTBSA-N 494.887 4.526 10 50 JJCA CCc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100414761 CRJUXXBANOISED-VABKMULXSA-N 485.923 4.598 10 50 JJCA Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)o1 2427960 WUZLVPHFLNWZLX-XNTDXEJSSA-N 485.279 4.926 10 50 JJCA O=C1C(=CNCCc2c[nH]c3ccccc23)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 2826674 BVJPSTVCGUXATF-UHFFFAOYSA-N 466.566 4.549 10 50 JJCA Cc1cc(I)ccc1N1C(=O)c2ccc(Oc3ccc(N)cc3)cc2C1=O 3878247 KMUUJGJALXUGHX-UHFFFAOYSA-N 470.266 4.775 10 50 JJCA CCOc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1 13809832 LBZMWEODGUDEKK-HAHDFKILSA-N 486.480 4.869 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc5ccccc45)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 101483292 ZSENKXVEMHFTBR-JIMJEQGWSA-N 487.511 4.843 10 50 JJCA CCOc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(O)=NC2=S)c1 2930246 RSVVQLBXPWCUCS-CPNJWEJPSA-N 493.497 4.934 10 50 JJCA CN(C)c1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)cc1 14538473 KFKNMUIBAQUPGX-UHFFFAOYSA-N 496.655 4.794 10 50 JJCA CCOc1cccc(N2C(=O)/C(=C/c3ccc(N(CC)CC)cc3OC)C(O)=NC2=S)c1 2919943 QCLGRMNMIQAMHR-DEDYPNTBSA-N 453.564 4.612 10 50 JJCA Cc1c(Cl)cccc1N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC1=S 6767215 SSUKZCDRWXQDAF-WJDWOHSUSA-N 467.890 4.648 10 50 JJCA O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S 8763373 IVNZKITXBSOBQB-GQEMFKIVSA-N 466.496 4.882 10 50 JJCA Oc1ccccc1CN1CCC(c2nnc(SCc3ccc(F)cc3)n2C[C@@H]2CCCO2)CC1 14990064 ZJJHAKLUPASQEQ-QHCPKHFHSA-N 482.625 4.974 10 50 JJCA C/C(NC1CC(C)(C)NC(C)(C)C1)=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F 18122176 JITGTSXQZLWEDI-FOWTUZBSSA-N 465.545 4.734 10 50 JJCA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 16694231 UGXKCELMPUTHPF-KQWNVCNZSA-N 480.977 4.537 10 50 JJCA NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)cc2)C1 918371141 FBXFOLVXXQNUTL-JOCHJYFZSA-N 480.568 4.640 10 50 JJCA COc1cc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1 1458678 XRCIGYRXGMHPNP-XNHPLOEXSA-N 490.002 4.948 10 50 JJCA O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCCCC3)C2=O)c2ccccc21)Nc1ccc(F)cc1 1152351 MGNROAZCBTYTOB-DQRAZIAOSA-N 495.601 4.715 10 50 JJCA CCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccc(OC)c3)c(Br)c2)SC1=S 1117615 BBWPHPDJRUCWES-YVLHZVERSA-N 478.389 4.898 10 50 JJCA COc1ccccc1NCN1C(=O)/C(=C\c2cccc(I)c2)SC1=S 334161253 XEWDOLOKIBCWRB-MHWRWJLKSA-N 482.368 4.571 10 50 JJCA CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1 1105685 SUSDHPZZPZIMDQ-UMFSSWHCSA-N 497.517 4.817 10 50 JJCA O=C1C[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)[C@@H]1Sc1ccccc1Cl 299819923 GLDDJXYFHWRGPI-ILBGXUMGSA-N 499.057 4.732 10 50 JJCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1 1173603 CCXKYEFMTVQTDH-BOPFTXTBSA-N 480.879 4.733 10 50 JJCA COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1 9232319 RBZMVKYYPNBGBV-HYARGMPZSA-N 493.610 4.668 10 50 JJCA O=C1/C(=C/c2ccc(O)cc2)C(=O)N(c2ccc(Br)cc2)C(=S)N1c1ccccc1 753066 FURMULSOGSTHQZ-ZHZULCJRSA-N 479.355 4.903 10 50 JJCA O=C(CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N1CCN(c2ccccc2)CC1 8820686 FZAYLQHTEKMBDC-HEHNFIMWSA-N 486.062 4.670 10 50 JJCA COc1cccc(C[C@@H](C2CCN(Cc3cc(OC)ccc3O)CC2)N(C)C(=O)c2ccco2)c1 12054153 FNQSXLOCKCOMDH-VWLOTQADSA-N 478.589 4.598 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc(C(=O)OCC)cc4)o3)C(=O)N=C2S1 32640978 QRTQYQURLLSJCW-YHBINRDGSA-N 450.520 4.933 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N[C@H](C)c3ccccc3)nc12 1103776 HQNJKEHIQZSQRC-YZYPPFLQSA-N 464.616 4.786 10 50 JJCA COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S 1811050 QDLASEKCTCQBCX-ZHZULCJRSA-N 453.564 4.916 10 50 JJCA COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCO[C@@H](c5ccccc5)C4)c23)cc1OC 218567626 XIXHWCFMWDMIOE-AREMUKBSSA-N 473.525 4.960 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCc4ccccc4Cl)c4ccccc34)[C@H]21 1775972261 VVMKMCFDGWYHAW-MHZLTWQESA-N 484.987 4.758 10 50 JJCA C/C=C/C(=O)N1c2ccc(C)cc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C 8836658 BMQIGURNACNDBF-BQYQJAHWSA-N 489.640 4.772 10 50 JJCA COCCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)SC1=S 9295917 CBLMCWNIYIRXGQ-PDGQHHTCSA-N 464.406 4.876 10 50 JJCA CN(C)c1ccc(/C=C/CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1 12039163 PWKMTMZADXNRPM-NKOINVLESA-N 451.684 4.623 10 50 JJCA O=C1/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(O)=NC(=S)N1CCC1=CCCCC1 33313672 NLQLJYJMHHNRKZ-HKWRFOASSA-N 450.520 4.743 10 50 JJCA O=C1NC(=S)S/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2)c(Br)c1 16214153 GKPXAOVSCCDUPS-ZSOIEALJSA-N 454.754 4.811 10 50 JJCA O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCC1=CCCCC1 888105020 URFKXQDDISALMO-UHFFFAOYSA-N 466.585 4.971 10 50 JJCA CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)NC1=S 9295984 MLUKUIUWRINEGE-SXGWCWSVSA-N 481.799 4.768 10 50 JJCA O=C(O)c1cc(/C=C2\C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1ccccc1 16226288 GCPVSCFNRRBSRE-MOSHPQCFSA-N 460.417 4.610 10 50 JJCA CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=C3/C(=O)NC(=O)N(Cc4ccccc4)C3=O)cc2)cc1 16247345 ZSEAFEVYKHUREI-ULJHMMPZSA-N 482.536 4.865 10 50 JJCA CCOc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(=O)c1cccs1 660442 RTVCEKFIXQRTIX-BOPFTXTBSA-N 482.945 4.789 10 50 JJCA COC(=O)c1ccc(N2C(=O)N=C(O)/C(=C\c3ccccc3OCc3cccc(F)c3)C2=O)cc1 1175816 HBNJIWDMWRICGS-KGENOOAVSA-N 474.444 4.698 10 50 JJCA CCOc1cc(/C=C2\SC(=S)N(CCC3CCCCC3)C2=O)ccc1OCC(=O)OC 9296086 RCXJFPXBFVQWJX-ZHZULCJRSA-N 463.621 4.809 10 50 JJCA O=C1/C(=C/c2ccco2)C(=O)N(c2ccc(Br)cc2)C(=S)N1c1ccccc1 756390 WJWTVIGFQSHBAW-AQTBWJFISA-N 453.317 4.790 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCCc3ccccc3)nc12 1464615 PJIAFPPFLAITQK-ZHZULCJRSA-N 478.643 4.515 10 50 JJCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OCc1ccccc1 1150303 GJMSMRDJHZHBLM-HYARGMPZSA-N 472.566 4.722 10 50 JJCA O=C1N=C(O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)cc1 1182444 AMOLOGGAUVSCDN-DEDYPNTBSA-N 461.405 4.820 10 50 JJCA Oc1ccccc1CN1CCC(c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)CC1 12164376 ADYMXIJXWQBSCA-HSZRJFAPSA-N 464.635 4.683 10 50 JJCA O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1cccc(Br)c1 691733 WRBGNXMIDKBZAU-UHFFFAOYSA-N 457.309 4.885 10 50 JJCA Cc1ccc(Nc2cc3c([nH][n+](=O)n3CCCN3CCCCC3)c3c2C(=O)c2ccccc2C3=O)cc1 334157422 SGIQQSPASVBHJR-UHFFFAOYSA-O 496.591 4.587 10 50 JJCA COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 16265045 QOHKHZVPBSRGLB-NRUNUTCGSA-N 491.407 4.663 10 50 JJCA O=S(=O)(c1ccc2c(c1)OCCO2)N(CCc1cccs1)Cc1ccc(N2CCCC2)cc1 334162724 QNKYSHCJUOBSHE-UHFFFAOYSA-N 484.643 4.553 10 50 JJCA CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2cc(Br)ccc21 16731839 VQHRIWJJGHIWFW-ZCXUNETKSA-N 497.480 4.984 10 50 JJCA O=C1/C(=C\c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC(=S)N1c1ccccc1 8861575 OZKNHFKFJCKRNY-XMHGGMMESA-N 498.563 4.768 10 50 JJCA CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 15800152 CONUCAAQGLMBET-UDWIEESQSA-N 454.573 4.598 10 50 JJCA O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3cccc4ccccc34)c(O)ccc2c1 3954011 HOQKGCIZHZIZQS-QURGRASLSA-N 458.473 4.607 10 50 JJCA in-vitro Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1 6142750 FFPPSCFRDZQUSD-UHFFFAOYSA-N 450.472 4.935 10 50 JJCA COc1ccc(N2C(=O)/C(=C\c3ccc(Br)c([N+](=O)[O-])c3)SC2=S)cc1 9310723 AWZJOYSOARLZHH-OQLLNIDSSA-N 451.323 4.772 10 50 JJCA CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)S1 1137882 XOROQPDFHNVWDG-MFOYZWKCSA-N 465.756 4.788 10 50 JJCA COc1ccc(Br)cc1C=C1SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O 1857666716 VGMCARBOZNLJDO-UHFFFAOYSA-N 451.323 4.772 10 50 JJCA COC(=O)c1c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CCCC2 939683 VEXSHJNZCUGKMY-HNNXBMFYSA-N 484.521 4.874 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c(OC)c1OC 16267449 KKIRUFFSDICSQP-GDNBJRDFSA-N 466.378 4.881 10 50 JJCA CCc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 8766257 VKHYLPDDLYPAGV-QJOMJCCJSA-N 464.656 4.932 10 50 JJCA O=C(O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 16183208 YBVPVAHZFNYFRE-BOPFTXTBSA-N 471.347 4.902 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NCc3ccco3)nc12 1165975 QTSATHMGTJPCNV-MOSHPQCFSA-N 488.594 4.609 10 50 JJCA COc1cccc(-c2ccc(O)c(CN3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c2)n1 19757444 XBOXYFAFQANWTI-UHFFFAOYSA-N 458.480 4.965 10 50 JJCA COc1cc(/C=C2\C(=O)N(Cc3ccccc3)C(=O)N=C2O)ccc1OC(=O)c1ccccc1F 32670995 UBZATWGXSCKELD-UYRXBGFRSA-N 474.444 4.556 10 50 JJCA COc1cc(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(N(C)C)cc2)cc(OC)c1OC 1216510 KEJKWKIHOWYGJS-HSZRJFAPSA-N 459.546 4.770 10 50 JJCA O=C1/C(=C\c2cccc(Br)c2)SC(=S)N1CNc1cccc([N+](=O)[O-])c1 2912790 LUGOEFGYULYYQK-OVCLIPMQSA-N 450.339 4.628 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC4CCCCC4)c4ccccc34)[C@H]21 1775971284 HVMXXHQWMOYKQX-MHZLTWQESA-N 456.590 4.627 10 50 JJCA C[C@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)C1 13644564 LNIIMAPVYXMTKD-LEWITINRSA-N 490.654 4.578 10 50 JJCA O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 15799974 ZNBMWPYADCBZSN-MTJSOVHGSA-N 459.889 4.598 10 50 JJCA COc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1Cl 15821297 ITBFMQOGXLBAKN-WDZFZDKYSA-N 459.207 4.687 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1C 16804883 WMUKRYAWUQFFSM-STZFKDTASA-N 493.610 4.922 10 50 JJCA O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1ccccc1F 22239179 PDYAQUCUMOBZSW-YBFXNURJSA-N 495.850 4.633 10 50 JJCA COCCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)SC1=S 2960700 FTFVMDXOSSWKLK-PDGQHHTCSA-N 494.432 4.884 10 50 JJCA CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\Nc1ncc(Br)cc1Br 13575658 IXRYPTJEIISHGI-DHDCSXOGSA-N 464.161 4.942 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)ccc1OCc1cccc(F)c1 15836786 FOLPNGLORVYIQB-RGVLZGJSSA-N 491.431 4.828 10 50 JJCA COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3C[C@@H](C)O[C@H](C)C3)c(O)ccc2c1=O 19790403 ODCIVOAMSKNJQV-ZIAGYGMSSA-N 463.452 4.802 10 50 JJCA biogenic,in-vitro CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1 22310384 VCFJRYQLIPUROH-KQWNVCNZSA-N 470.525 4.893 10 50 JJCA O=S(=O)(Nc1cccc(N2CCC(N[C@@H]3CCc4ccccc43)CC2)c1)c1ccc(F)cc1 11912261 AEZGUINLRULHBD-AREMUKBSSA-N 465.594 4.872 10 50 JJCA CCCOc1ccc(/C=C2\SC(=S)N(CN3CCN(c4ccccc4C)CC3)C2=O)cc1 15799484 MGRVBORJURNQKQ-QJOMJCCJSA-N 467.660 4.765 10 50 JJCA N=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N=C2SC(Cc3ccccc3)=NN12 32640971 QFJGEHSOHFRVNR-XJKKKVNGSA-N 457.471 4.717 10 50 JJCA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(N(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230071409 MAUORQKITLUXHE-JIMJEQGWSA-N 471.557 4.593 10 50 JJCA CCC1=NN2C(=N)/C(=C/c3cc(Cl)c(OC(=O)c4cccs4)c(OC)c3)C(=O)N=C2S1 8495568 LXSVJQUQDZCQLW-FPCAZAIMSA-N 474.951 4.658 10 50 JJCA CCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S 16805564 LNYYHSWNALFQSI-ZCXUNETKSA-N 473.417 4.977 10 50 JJCA C[C@@H]1C(=O)[C@H](C)[C@@H](c2cc(Br)ccc2O)N[C@@H]1c1cc(Br)ccc1O 33932724 OABITYYYJTZDBK-JXDQDEQISA-N 469.173 4.850 10 50 JJCA Cc1ccc(CN2C(=O)/C(=C/c3c(N4CCCCC4)nc4c(C)cccn4c3=O)SC2=S)cc1 1137907 GSOCQYDGMFBVPQ-QNGOZBTKSA-N 490.654 4.703 10 50 JJCA Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)c1 1772178 UXHSBZNKHHDXBA-VHXPQNKSSA-N 499.617 4.752 10 50 JJCA CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1cccc(N/C=C2/C(=O)N(c3ccccc3)N=C2C)n1 100497987 SYBRAXQQUDMXMT-SWRBISBUSA-N 477.528 4.519 10 50 JJCA O=C1/C(=C/c2ccccc2OS(=O)(=O)c2ccccc2)SC(=S)N1c1ccc(F)cc1 3003585 HZQNWVWABCNMAZ-ZHZULCJRSA-N 471.556 4.999 10 50 JJCA COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccccc4F)C(=S)N=C3O)o2)cc1 1184236 MDNSMJLEPUEFRJ-FOWTUZBSSA-N 450.447 4.544 10 50 JJCA CCOc1cc(/C=C2/C(=O)NC(=S)N=C2O)cc(Br)c1OCc1ccccc1Cl 1197406 PKYNDSKVUSLCHN-UHFFFAOYSA-N 495.782 4.835 10 50 JJCA COc1cccc(OCCCn2cc(/C=C3/C(=N)N4C=CSC4=NC3=O)c3ccccc32)c1 16193496 ISIQKTOLQRBOEC-RNJGGXIZSA-N 458.543 4.896 10 50 JJCA COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(Br)cc1 1137932 HNAPGQZLOJHJMN-MFOYZWKCSA-N 495.782 4.797 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc5ccccc45)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 18180683 ZSENKXVEMHFTBR-KKUQBAQOSA-N 487.511 4.843 10 50 JJCA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2O)C(=O)N1c1ccc(Cl)c(Cl)c1 136949516 JXQVHMLNHIEVKH-PCCBWWKXSA-N 455.297 4.750 10 50 JJCA CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)cc1 13810184 ZKMSSENWKAKVKA-XQNSMLJCSA-N 474.586 4.629 10 50 JJCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]32)cc1 169617569 ZNXPYUDGSSNCDX-ZLNRFVROSA-N 485.923 4.652 10 50 JJCA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1 8763429 ABPIYVPRZQXCFF-GHRIWEEISA-N 460.602 4.847 10 50 JJCA COc1ccc(O)c(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)c1 14882547 ZBBNYTMURYAMMG-DEOSSOPVSA-N 461.558 4.939 10 50 JJCA CC1=NN(c2ccccc2)C(=S)/C1=C\NCCCN/C=C1\C(=S)N(c2ccccc2)N=C1C 61868570 WHNYVMAYQRWDNA-IDUDEYGOSA-N 474.659 4.771 10 50 JJCA Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)N=C2O)cc1C 8739674 DXQGDWOSRXFNDE-WOJGMQOQSA-N 465.849 4.996 10 50 JJCA O=C1/C(=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(F)c1 9296559 SDEXYZLJKRKMCL-AWNIVKPZSA-N 455.286 4.608 10 50 JJCA Cc1cc(/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)N=C2O)c(C)n1-c1ccc(C(=O)O)cc1 20233250 LMMIENATFTZTGH-UDWIEESQSA-N 477.904 4.948 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(N(C)C)cc3)C2=O)cc1 137952781 MJQICELWPUGOSS-KMDXXIMOSA-N 461.949 4.766 10 50 JJCA CCOc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 2970553 VUBBWVHVMGMOMO-UHFFFAOYSA-N 469.490 4.818 10 50 JJCA CCCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(N(C)C)cc3)N(c3ccccc3)O[C@H]2C1=O 229879827 RMIKWGWBLWYHJM-JIMJEQGWSA-N 471.557 4.593 10 50 JJCA COC(=O)CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S 1779792 XWNUIXOPSRPZCN-UNOMPAQXSA-N 477.991 4.692 10 50 JJCA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc(OC)c2O)CC1 12152747 OTASOKXBDZEIJL-MUUNZHRXSA-N 489.660 4.768 10 50 JJCA Cc1ccnc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)c1 1772500690 KAPUDKYFFSVENB-HHHXNRCGSA-N 465.557 4.520 10 50 JJCA O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1ccccc1O)c1ccc(Cl)cc1 2748709 RTLRWMPJGLREOK-LJQANCHMSA-N 472.726 4.720 10 50 JJCA COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(N(C)C)cc1)N1NC=NC1=N2 638004 JVJUKJLDUWZDFU-FTJBHMTQSA-N 451.530 4.565 10 50 JJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1O 8714030 KPQNYYOFUSPRNY-YVLHZVERSA-N 477.951 4.574 10 50 JJCA COc1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3)C(=O)N(c3ccc(OC)cc3)C2=O)cc1 3129875 VJFJFROGLINDFO-UHFFFAOYSA-N 462.889 4.941 10 50 JJCA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(Br)ccc3O)N2C1=O 4012850 AGBRUVDNPLVZRT-RXVVDRJESA-N 468.351 4.714 10 50 JJCA COc1ccc(S(=O)(=O)N(CCc2cccs2)Cc2ccc(N3CCCC3)cc2)cc1F 334162116 JUWXIKMCKCJFBQ-UHFFFAOYSA-N 474.623 4.930 10 50 JJCA Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(Br)c3)C(=O)NC2=S)c1 1160715 SHSVTGNPGKCPIA-LICLKQGHSA-N 473.392 4.684 10 50 JJCA CC[C@H](C)Oc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br 12342309 FGGGUNMYRWFCLJ-KPENOIPVSA-N 477.355 4.597 10 50 JJCA COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)cc1 15800245 UOISZDPBQMEFBP-XVNONNMFSA-N 498.564 4.820 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 25581205 PMEPCZYVNJEKKK-PIUNUONSSA-N 477.611 4.928 10 50 JJCA O=C(NN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1ccc(Br)cc1 1215174 BYYIQHWVIXRSQP-NTEUORMPSA-N 453.770 4.649 10 50 JJCA Cc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)O)S2)cc1Cl 6859863 KZBDMLUKFHOOQO-APSNUPSMSA-N 481.755 4.957 10 50 JJCA CN(C)c1ccc(/C=C/CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1 12039168 PWKMTMZADXNRPM-BVBLWJPBSA-N 451.684 4.623 10 50 JJCA COc1ccc(N2CCN(C(=O)c3cc(-c4ccccn4)nc4c(Cl)cccc34)CC2)cc1 20249049 KLSGZRIZPAZYAZ-UHFFFAOYSA-N 458.949 4.921 10 50 JJCA O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)cc(Cl)c1)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 169680803 KQGICYUEUPZPEJ-HBMCJLEFSA-N 492.314 4.689 10 50 JJCA CCOc1cc(/C=C2/C(=O)NC(=S)N=C2O)cc(Cl)c1OCc1ccc(Br)cc1 1174493 CPEZGCVTERBATM-UHFFFAOYSA-N 495.782 4.835 10 50 JJCA COc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4C)C(=O)N=C3O)c2C)c([N+](=O)[O-])c1 1136994 VIQFHECYPBTSLB-XDHOZWIPSA-N 474.473 4.826 10 50 JJCA CCOc1c(Br)cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1OC 16115935 MFCXXBHDHQVCHS-SXGWCWSVSA-N 465.394 4.653 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1C 19912696 YRCYSMSWGRRXIG-KQWNVCNZSA-N 474.586 4.549 10 50 JJCA Cc1cccc(N2CCN(Cc3cc(Br)cc(Br)c3O)CC2)c1C 23281554 KCVQGZBZRGTVCF-UHFFFAOYSA-N 454.206 4.856 10 50 JJCA CCOC(=O)CSCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1OC 12285402 IACTWDFHXRFREI-ZHZULCJRSA-N 489.640 4.776 10 50 JJCA COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 16248079 LWEPCGGMLSRVMR-ZMXGXFJXSA-N 484.965 4.754 10 50 JJCA CC(C)c1cc(NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1O 3620707 NICATWXSJHFSTH-UHFFFAOYSA-N 465.980 4.803 10 50 JJCA CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)o2)cc1 22358329 WZKJQQPXFSSVPC-KGENOOAVSA-N 474.538 4.571 10 50 JJCA Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3Cl)C(=O)c3ccccc3C2=O)c1 239212604 TUAPIZKMWPQYEQ-ZRBLBEILSA-N 485.923 4.652 10 50 JJCA CCN1C(=O)/C(=C2\SC(=S)N(C3CCCCC3)C2=O)c2cc(Br)ccc21 16730257 HQQAJWIHMDDMHM-NXVVXOECSA-N 451.411 4.720 10 50 JJCA COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2ccccc2Cl)[C@@]12C(=O)Nc1ccccc12 245309368 CIQOCJARJXPGFH-QNVWVOQGSA-N 498.966 4.911 10 50 JJCA O=C1N=C(O)/C(=C\c2ccccc2OCc2cccc(F)c2)C(=O)N1c1ccc([N+](=O)[O-])cc1 16156540 JOMMYGNWYJSCIF-DEDYPNTBSA-N 461.405 4.820 10 50 JJCA CCCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O 238924260 RMIKWGWBLWYHJM-TWJOJJKGSA-N 471.557 4.593 10 50 JJCA COc1ccc(O)c(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1 12037492 PINUEAPBGNSMBG-NDEPHWFRSA-N 485.628 4.924 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)cc1Cl 9259974 UDUSJSDJPNPLLM-NDENLUEZSA-N 490.899 4.592 10 50 JJCA O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cccn1-c1ccc(F)cc1 22239191 FIZIVFDZYUXVGF-RVDMUPIBSA-N 460.317 4.755 10 50 JJCA O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 2277664 OSPKETKWSIKRRR-AXLKIAQESA-N 474.412 4.642 10 50 JJCA O=C1N=C(O)/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N1c1cccc(Cl)c1 2826770 CMTUIWHISZAAFQ-CPNJWEJPSA-N 482.901 4.614 10 50 JJCA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C2=O)c1 1165576 GXPBNKRWYJKLJA-UUYOSTAYSA-N 490.541 4.986 10 50 JJCA CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc32)SC1=S 1818138 RTBNBLVOADFRGF-DQRAZIAOSA-N 479.627 4.742 10 50 JJCA CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)CC1 8915467 HIJFHRJUMZJJQF-RWZYYMRUSA-N 490.654 4.893 10 50 JJCA CC(C)(C)c1ccc(/C=C2/SC(N3CCN(c4ccccc4[N+](=O)[O-])CC3)=NC2=O)cc1 9194896 ZPPWJIAXNDKHHY-LTGZKZEYSA-N 450.564 4.685 10 50 JJCA CC(C)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S 1816498 PKPXQJRFNGCHHN-VXPUYCOJSA-N 486.018 4.553 10 50 JJCA CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1Cl 2909474 VHFMZSNUXXPYBE-VGOFMYFVSA-N 481.263 4.581 10 50 JJCA COc1ccc(N2CCN(C(=O)c3ccccc3SCc3ccccc3)CC2)c([N+](=O)[O-])c1 12420101 GZWPPBWKZXMIOZ-UHFFFAOYSA-N 463.559 4.858 10 50 JJCA CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](c2ccccc2F)C12C(=O)c1ccccc1C2=O 229996137 YDBZXRIHCLXMNT-OYUWMTPXSA-N 494.522 4.807 10 50 JJCA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 13799579 XEXNVVSSFLCAGS-MOSHPQCFSA-N 479.583 4.614 10 50 JJCA O=S(=O)(Nc1cccc(N2CCC(N[C@H]3CCc4ccccc43)CC2)c1)c1ccc(F)cc1 11912262 AEZGUINLRULHBD-SANMLTNESA-N 465.594 4.872 10 50 JJCA O=C(O)CN1C(=O)/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)SC1=S 2991919 KNAHXGZXXMICOW-VIZOYTHASA-N 484.433 4.692 10 50 JJCA O=C1/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1 9075479 HXCAWKCTXGALOJ-AQTBWJFISA-N 477.592 4.840 10 50 JJCA CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2cc(Br)ccc21 16805416 PERMIENVUHUEGE-MSUUIHNZSA-N 459.390 4.587 10 50 JJCA COc1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)CC2)cc1 20249044 HHDKSIOKLRKCJW-UHFFFAOYSA-N 458.949 4.921 10 50 JJCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N21 136232902 BAUSIIWMFSARGA-RSYZFUPGSA-N 480.564 4.853 10 50 JJCA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Br)ccc2O)C1=O 137824967 HSDWLWOJDSTNLY-FDFHNCONSA-N 479.330 4.514 10 50 JJCA COC(=O)c1ccccc1-c1ccc(/C=C2/C(=N)N3N=C(c4ccccc4C)SC3=NC2=O)o1 2828164 SNGBLMGXPNGCFG-CCHDUMJESA-N 470.510 4.709 10 50 JJCA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 238900764 JUCJQPXQYLYHBW-VXNXHJTFSA-N 461.949 4.766 10 50 JJCA O=C(CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)Nc1nccs1 975370 ZUXNIMGWYCBTBS-RAXLEYEMSA-N 468.423 4.526 10 50 JJCA COc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 2970690 ZYZKGCYIFYJMPC-ATVHPVEESA-N 477.405 4.688 10 50 JJCA CC(=O)Nc1ccc(S(=O)(=O)Nc2sc3c(c2C(N)=O)CCCCCCCCCC3)cc1 2763407 PSIARHOOGFGUJC-UHFFFAOYSA-N 477.652 4.826 10 50 JJCA COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OS(C)(=O)=O 16192886 MJMCRANTJZOGPE-NVNXTCNLSA-N 490.411 4.746 10 50 JJCA COc1ccc(OCCOc2c(Cl)cc(/C=C3\SC(=S)N(C)C3=O)cc2OC)cc1 2977169 UNHFIRKALPGYMU-PDGQHHTCSA-N 465.980 4.646 10 50 JJCA CN(C)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(N(C)C)cc2)N2NC=NC2=N3)cc1 6135910 CJNBKOGEAQOCCM-SXOMAYOGSA-N 464.573 4.623 10 50 JJCA CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 8872508 GOFYBVKLDOXNHJ-UYRXBGFRSA-N 470.319 4.503 10 50 JJCA COc1cc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OC(=O)c1ccccc1C 26687011 YODWBDLMICYCLV-VYVDHXHBSA-N 469.584 4.603 10 50 JJCA C/C(=C1/SC(=S)N(c2ccc(C(=O)O)c(O)c2)C1=O)c1ccc(Br)cc1 2700264 BNBRFVDTSHSZDV-DHDCSXOGSA-N 450.335 4.649 10 50 JJCA CCCOc1ccc(/C=C2/C(=O)N(c3cc(OC)c(Cl)cc3OC)C(=O)N=C2O)cc1OC 2958613 SRJGQGZGINZHDF-NTEUORMPSA-N 474.897 4.661 10 50 JJCA Oc1ccccc1CN1CCC(c2nnc(SCCc3ccccc3)n2C[C@H]2CCCO2)CC1 14982464 MWILSOJBUOMURR-XMMPIXPASA-N 478.662 4.877 10 50 JJCA COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 1011732 MFLWQXIXHSHUSH-NDENLUEZSA-N 452.869 4.528 10 50 JJCA CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 1155193 BNUUQJSXMMXUFY-SEJMYLSOSA-N 477.742 4.946 10 50 JJCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]32)c1C 139710507 OREWNDKABKVJMN-ZRBLBEILSA-N 485.923 4.652 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)ccc1OCc1cccc(F)c1 15836881 DPJGMPWNWUWEPR-UDWIEESQSA-N 462.433 4.626 10 50 JJCA O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2cc(Br)ccc2O)C(=O)N1c1ccccc1 137856919 FMXXKQPNYONAHS-PCCBWWKXSA-N 499.748 4.859 10 50 JJCA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 13618668 SALDPLRWBABLIU-MTJSOVHGSA-N 493.610 4.860 10 50 JJCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@@H]23)cc1 18180196 FOHKZZTYFWSEOG-DSITVLBTSA-N 479.532 4.814 10 50 JJCA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc4ccccc34)C(=O)c3ccccc3C2=O)cc1 239439294 ZSENKXVEMHFTBR-NXCFDTQHSA-N 487.511 4.843 10 50 JJCA CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC 1147321 FRYBWYFTGRUQNN-VCHYOVAHSA-N 463.964 4.696 10 50 JJCA O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S 1834228 DVPYBRVTOHRTJB-UYRXBGFRSA-N 494.554 4.514 10 50 JJCA CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(C)=O)c3ccccc32)S1 9041571 KHTIUZVCTUAWQC-UHFFFAOYSA-N 477.629 4.688 10 50 JJCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1c(Cl)cccc1Cl 1191419 IWZUBFRPMAWLJZ-SXGWCWSVSA-N 481.382 4.952 10 50 JJCA O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)c1 2832765 RMOGKOXPAXDADB-WJDWOHSUSA-N 471.347 4.902 10 50 JJCA CN1C(=O)/C(=C\c2ccccc2OCCOc2ccc(Br)cc2)SC1=S 6578306 BFJIPDZYXIMAHI-SFQUDFHCSA-N 450.379 4.738 10 50 JJCA O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccc(OCc3ccccc3)cc2)CC1 2794868 NAIADLWYJKMDBM-UHFFFAOYSA-N 451.910 4.790 10 50 JJCA COc1cccc([C@@H]2SC[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1O 725240869 JAFOKKJEJIVBFZ-QPPBQGQZSA-N 477.538 4.851 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nc4ccccc4s3)C2=O)cc1OC 1802062 YRSJMQDGXGEYAQ-PDGQHHTCSA-N 485.612 4.544 10 50 JJCA CCOc1cc(N2CCOCC2)c(OCC)cc1/N=N/[C@H](C(C)=O)C(=O)Nc1ccccc1Cl 102297134 FPAXNWFJVNFOCM-SNSKHAEWSA-N 488.972 4.654 10 50 JJCA COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S 2533067 MSVUDSLMPBRDPM-MOSHPQCFSA-N 453.564 4.834 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)cc1 8990088 HACHFKWORIJIAH-BKUYFWCQSA-N 478.346 4.831 10 50 JJCA CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)c2cc(Br)ccc21 16731879 FYBSGPPVGWKWAY-ZCXUNETKSA-N 473.417 4.896 10 50 JJCA Cc1ccc2nc(N3CCC(C)CC3)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 1806123 GWPCRMCKGAOGRF-ZHZULCJRSA-N 482.675 4.773 10 50 JJCA CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 8764021 VJXQJGYRIRMUIQ-RGEXLXHISA-N 455.561 4.777 10 50 JJCA COc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)cc2)cc1 16193358 WVPXHLUZWWYUST-JCMHNJIXSA-N 497.619 4.864 10 50 JJCA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cc(Br)ccc3O)[C@H]2C(=O)N1c1ccccc1 101087195 FMXXKQPNYONAHS-QHAWAJNXSA-N 499.748 4.859 10 50 JJCA CC[C@@H](C)N1C(=O)/C(=C\c2c(NCc3ccc(OC)cc3)nc3ccc(C)cn3c2=O)SC1=S 33436667 VYTGRRSHBWQMPG-DDLUMYACSA-N 494.642 4.623 10 50 JJCA CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(NC(=O)NC4CCCCC4)C3=O)o2)cc1 207093173 UWBNVGVYHRPJQS-ZHZULCJRSA-N 499.614 4.871 10 50 JJCA COCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)SC1=S 2929416 FDHCSMGFVKYHHG-WQRHYEAKSA-N 467.971 4.914 10 50 JJCA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2849271 VLTNWGKYMODLMZ-UHFFFAOYSA-N 454.935 4.715 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4C)c3C)C(O)=NC2=S)cc1 3004072 QMHDBTPOZKMFOG-FYJGNVAPSA-N 490.541 4.991 10 50 JJCA Cc1cccc(OCC2=NN3C(=N)/C(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)C(=O)N=C3S2)c1 16248115 OMBSHRDDZXTPFT-QCIUGURRSA-N 487.497 4.861 10 50 JJCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cc(Cl)ccc4C)C(=O)[C@H]32)cc1 169687544 HBOZCCLXYMBKFN-ZLNRFVROSA-N 485.923 4.652 10 50 JJCA O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1cccc2c1C(=O)c1ccccc1C2=O 15799248 NWAHKQMDEOLGDA-XQQFJBLJSA-N 494.528 4.693 10 50 JJCA C[C@H]1CN(c2ccc(CNC(=O)CN3CCC(c4nc5ccccc5s4)CC3)cc2F)C[C@@H](C)O1 917030404 IHDMQRLKFPFYGU-KDURUIRLSA-N 496.652 4.545 10 50 JJCA COc1ccc(C=C2C(=O)N(c3cccc(C)c3)C(=O)N(c3cccc(C)c3)C2=O)cc1OC 1509893 SVHLTFQHPHZDRH-UHFFFAOYSA-N 456.498 4.904 10 50 JJCA O=C(O)CN1C(=O)/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)o2)SC1=S 15012043 XZNYVRRDQPKNPI-AWNIVKPZSA-N 458.742 4.648 10 50 JJCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@@H](C)Cc3cncs3)CC2)c1 12054939 QKTLBHWZHYVCRR-SFHVURJKSA-N 450.608 4.594 10 50 JJCA COc1ccc(-c2c(C(F)(F)F)oc3c(CN4C[C@H](C)O[C@@H](C)C4)c(O)ccc3c2=O)cc1OC 19791709 HPYXCGBMURJEMX-KBPBESRZSA-N 493.478 4.811 10 50 JJCA biogenic COc1cc(/C=C2/SC(=S)NC2=O)cc(Br)c1OCc1ccccc1F 15768973 QQRBUTQPLJPDGD-OVCLIPMQSA-N 454.342 4.665 10 50 JJCA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Br)ccc3O)[C@H]2C(=O)N1c1ccccc1Cl 6142123 TUTOBFTYNPYTLB-QHAWAJNXSA-N 499.748 4.859 10 50 JJCA CC(C)Oc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 15821718 HIGXPLLEJBSNNZ-DHDCSXOGSA-N 452.816 4.812 10 50 JJCA CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCOc1ccc(OC)cc1 15857244 VTAGAPMYTFUPDY-RCCKNPSSSA-N 459.589 4.773 10 50 JJCA O=C1c2ccccc2C(=O)c2cc(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)ccc21 16193549 DVQDGMMOTLVCOK-UHFFFAOYSA-N 481.430 4.716 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC4C5CC6CC(C5)CC4C6)c4ccccc34)[C@@H]21 888090663 NCOZFNGLMUMLNO-ZSKHIXOISA-N 494.639 4.729 10 50 JJCA COc1ccc(CNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)cc1 1775971256 HQXGHWYELGTDIC-LJAQVGFWSA-N 494.595 4.503 10 50 JJCA CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(CN2CCN(C)CC2)c1O 20109717 GGLOQCXLCDBRAO-UHFFFAOYSA-N 463.603 4.784 10 50 JJCA biogenic CCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)cc1OC 32694352 JOOGOCQNYYHEDO-IAERKFLBSA-N 457.573 4.901 10 50 JJCA COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N/C=C1\C(=O)N(c2ccc(Cl)cc2)N=C1C 13575898 HECOLHIBBZRRTH-QNGOZBTKSA-N 496.976 4.868 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4cccc(OC)c4)cc3)C(=O)N=C2S1 15837911 XTJPBJMNDUPAIK-VHDUERLVSA-N 478.574 4.962 10 50 JJCA Cc1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 1161448 CRCIWCJMQGTGDZ-KEBDBYFISA-N 494.345 4.678 10 50 JJCA COc1ccc(O)c(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@@H]3CCOC3)C2)c1 14882546 ZBBNYTMURYAMMG-XMMPIXPASA-N 461.558 4.939 10 50 JJCA COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)SC1=S 2986431 WOQBEBFDTWUJOL-BOPFTXTBSA-N 451.411 4.704 10 50 JJCA O=C1/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)SC(=S)N1c1cccc(C(F)(F)F)c1 6974559 HRWOALQVMFSWRU-PJQLUOCWSA-N 454.407 4.748 10 50 JJCA O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 263639801 JFSANVLFQAQBQF-CXUHLZMHSA-N 453.873 4.723 10 50 JJCA COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1Cl 974630 NXHSQRIFTFWKFQ-REZTVBANSA-N 484.382 4.867 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4nc5ccccc5s4)c3C)C2=O)cc1 9311693 DKWFWVVOWLDHAC-UYRXBGFRSA-N 456.527 4.679 10 50 JJCA CCN(CC)c1ccc(CN2CCC3(CC[C@H](CNC(=O)c4cccc(F)c4)O3)CC2)cc1 11791305 QYFZAQHYNYHSRY-RUZDIDTESA-N 453.602 4.616 10 50 JJCA COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/C(=O)N(c3cccc(F)c3)C(=S)N=C2O)c1C 1164073 RWWKLMYFWHBCRS-VXLYETTFSA-N 494.504 4.822 10 50 JJCA COc1cc(Br)c(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1OC 1135475 JFPTWLJGFVJUJK-LZYBPNLTSA-N 480.361 4.570 10 50 JJCA CCOc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccccc1 22298912 KSHMYUQHXFWLEG-NDENLUEZSA-N 466.896 4.918 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCc4cccc(F)c4)c4ccccc34)[C@H]21 1775971268 HRKPYWLJHHUILL-LJAQVGFWSA-N 496.586 4.676 10 50 JJCA CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C(=O)NC2=S)c1 9164780 YNFHIVCKXIRUGY-PDGQHHTCSA-N 496.928 4.528 10 50 JJCA COc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O 15836839 VGMCARBOZNLJDO-DHDCSXOGSA-N 451.323 4.772 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)c1 2370886 RNHOYMKTWGKXSJ-NDENLUEZSA-N 479.583 4.532 10 50 JJCA CCOC(=O)c1c(NC(=O)C[C@@H](C(=O)O)c2ccc(OC(C)C)cc2)sc2c1CCCC2 16193485 JBFJTJPVCTUIRM-GOSISDBHSA-N 459.564 4.788 10 50 JJCA N=C1/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N=C2SC(Cc3ccccc3)=NN12 15837961 XSQFSOZYVKTUAK-LCQIMXFNSA-N 456.483 4.507 10 50 JJCA Cc1cc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)c(C)n1-c1ccccc1 1177937 QMHTWXXTQDFFIL-RNJGGXIZSA-N 455.543 4.792 10 50 JJCA CCOc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)C2=O)cc1 1184623 ZSRZKVNZKVSEJG-CPNJWEJPSA-N 477.429 4.769 10 50 JJCA O=C(NC1CCCC1)c1cc2cc(C3(O)CCN(Cc4cc(Cl)ccc4O)CC3)ccc2o1 11963649 NOSNHHIYVNIMES-UHFFFAOYSA-N 468.981 4.948 10 50 JJCA CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N=C2O)cc([N+](=O)[O-])c1O 15835932 PUEKVQNHWUSTRO-VZUCSPMQSA-N 466.233 4.513 10 50 JJCA CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3cc(Cl)c(O)c(OCC)c3)C2=O)cc1 683625 SFDLBOHVLJVWEZ-DHDCSXOGSA-N 482.842 4.970 10 50 JJCA O=C(O)c1cccc(S(=O)(=O)Nc2ccc(O)cc2Sc2nc3ccccc3s2)c1 2858535 ILGFHGLCLIHPGI-UHFFFAOYSA-N 458.542 4.652 10 50 JJCA Cc1cc(C)cc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)NC2=S)c1 9260372 NJSLJXGZFITMIR-NDENLUEZSA-N 461.499 4.611 10 50 JJCA COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 16182868 ICRAQZWTHIJEMS-HYARGMPZSA-N 492.959 4.885 10 50 JJCA COc1cccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1OCc1ccc(Cl)cc1Cl 1124330 LBDXUUYXOJQKMA-FRKPEAEDSA-N 484.382 4.867 10 50 JJCA Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1 1769377 OWIKFVWDGAKKPX-DQRAZIAOSA-N 480.611 4.758 10 50 JJCA CCOc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S 8819442 KZLMHDUDTJEVCT-QNGOZBTKSA-N 486.615 4.723 10 50 JJCA O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1cccc2ccccc12 8445573 DMRDWXZVPTTZTC-SDHOMARFSA-N 473.484 4.535 10 50 JJCA biogenic CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)ccc1OCc1ccccc1Cl 32694335 GEPXSWUSCNFHMB-XDHOZWIPSA-N 477.991 4.994 10 50 JJCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CCCC3)nc12 1145281 RTKMJOHTHRQKOR-FABDANFUSA-N 476.627 4.566 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C)c3)C2=O)cc1OC 1166195 SSGSPRMRQWDPEI-ZHZULCJRSA-N 456.589 4.632 10 50 JJCA CCN1C(=O)/C(=C\c2ccc(OCCCOc3cccc(OC)c3)c(OC)c2)SC1=S 15857252 XELVREOVEJWGEW-KGENOOAVSA-N 459.589 4.773 10 50 JJCA O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(Br)cc1 22228563 FUUWQUKAECMNOB-DHZHZOJOSA-N 456.148 4.587 10 50 JJCA COc1ccc(/C=C2\C(=N)N3N=C(C45CC6CC(CC(C6)C4)C5)SC3=NC2=O)cc1OC 16266328 WWZGAHZWWHNMAZ-VULBBXSBSA-N 450.564 4.539 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3c(C(=O)c4ccccc4)[nH]c4ccccc34)C2=O)cc1C 6565961 QDQANEWDQPONLG-JCMHNJIXSA-N 463.493 4.682 10 50 JJCA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 100709876 JLZYOXVPSOBRAM-TWJOJJKGSA-N 471.557 4.511 10 50 JJCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OC(C)C 1153701 KAIWXRLIOIEHLE-RQZCQDPDSA-N 487.350 4.528 10 50 JJCA COc1cccc(O)c1CN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 11869454 JEOIYSOVTMVVSM-HHHXNRCGSA-N 485.628 4.924 10 50 JJCA Cc1ccnc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)c2C)c1 12463194 NLIHRIWXSWARHC-NDENLUEZSA-N 464.522 4.612 10 50 JJCA COc1ccc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4Cl)cc3)CC2)cc1 6144585 IJBFKRICRUTPDU-UHFFFAOYSA-N 458.967 4.652 10 50 JJCA Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O 12372337 KVSKXPWWIHXFOE-UHFFFAOYSA-N 487.899 4.786 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1F 16265171 SEYKVBKYECIZQZ-USJMLKOBSA-N 492.576 4.767 10 50 JJCA CN(C)c1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1 33818253 LGDKXXNBQOBMBP-IBGZPJMESA-N 458.678 4.606 10 50 JJCA CCOc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)ccc1OCCOc1ccccc1Cl 16116014 UETZAEHAXXFRLS-ZWRUMINSSA-N 484.965 4.836 10 50 JJCA Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)c1 19912581 XORJVFUSEWASLO-DEDYPNTBSA-N 463.584 4.832 10 50 JJCA O=C1C[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)[C@H]1Sc1ccccc1Cl 299819940 GLDDJXYFHWRGPI-ZCYQVOJMSA-N 499.057 4.732 10 50 JJCA COC(=O)c1sc(S(=O)(=O)Nc2ccc(/N=N/c3ccccc3)cc2)c(C(=O)OC)c1C 1875253747 PQVXSAQMHWVLMT-GHVJWSGMSA-N 473.532 4.846 10 50 JJCA COC(=O)c1c(C)sc(C(c2ccc(OC)c(OC)c2)c2sc(C)c(C(=O)OC)c2O)c1O 12372130 LJMASYGRXBWCSK-UHFFFAOYSA-N 492.571 4.608 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(Br)ccc4O)[C@H]3C2=O)cc1 238901410 MCTZZBJYGKWRPP-YPAWHYETSA-N 479.330 4.514 10 50 JJCA Cc1nc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)sc1C 1772501444 VRYMIHBZVQGIQG-RUZDIDTESA-N 485.613 4.890 10 50 JJCA CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]2c2ccccc2O)n1 653990 UGNZEUGYQBTRAX-QGZVFWFLSA-N 474.304 4.815 10 50 JJCA CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3F)c3ccccc32)SC1=S 16730482 NIXCPSQFRBRKCX-MRCUWXFGSA-N 483.590 4.573 10 50 JJCA O=C(O)CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S 1834227 DVPYBRVTOHRTJB-CPNJWEJPSA-N 494.554 4.514 10 50 JJCA O=C1/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC(=S)N1C[C@H]1CCCO1 16791024 YYHGEHOCACUDHT-DVSFIDLUSA-N 471.003 4.637 10 50 JJCA CCc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 100415339 YTKROFSERJIPEH-VABKMULXSA-N 485.923 4.598 10 50 JJCA CC[C@@H](C)N1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S 2207591 OXBDEOPDFATWSM-CPZHOGDASA-N 453.614 4.845 10 50 JJCA CN(c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O)C1CCCCC1 35374065 DXCOGKAAYIUQGK-LTGZKZEYSA-N 490.654 4.865 10 50 JJCA CCOCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S 2672253 IFJREOFSZGDKJA-VXPUYCOJSA-N 473.019 4.885 10 50 JJCA O=C(O)c1ccc2c(c1Nc1cccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O 3879166 DHXRVACQELJOKP-UHFFFAOYSA-N 473.440 4.679 10 50 JJCA CCCCCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c2ccccc21 1808710 JAEWZALLCLECMW-HNENSFHCSA-N 486.018 4.793 10 50 JJCA Cc1ccc2nc(NCc3ccco3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1 1251012 JZLBNAFOCPGKDB-NDENLUEZSA-N 488.594 4.609 10 50 JJCA O=C1N=C(S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 8738670 YFFMOYQMVIRFAU-GZTJUZNOSA-N 497.326 4.650 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(N3C[C@@H](C)C[C@@H](C)C3)nc12 28467586 MFDKMMPDBCXAKC-PAXPMQMASA-N 482.675 4.629 10 50 JJCA Cc1cccc(NCc2cc(I)cc(I)c2O)c1 16663139 YSNQTSWSNDVEPS-UHFFFAOYSA-N 465.072 4.522 10 50 JJCA CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OC(=O)c1cccs1 16247099 NRDIBYSYRLOTHD-ZROIWOOFSA-N 484.418 4.960 10 50 JJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(C(=O)O)cc1 1799648 JUXWHIAJTMLJPO-ATVHPVEESA-N 460.964 4.658 10 50 JJCA CCOC(=O)COc1c(/C=C2\SC(=S)N(c3ccc(CC)cc3)C2=O)cccc1OC 1135863 DAQOHONOHVXINT-UYRXBGFRSA-N 457.573 4.605 10 50 JJCA COc1ccc(OCCOc2ccc(Br)cc2/C=C2\SC(=S)N(C)C2=O)cc1 2852190 ASKWKXPNPZOWFQ-PDGQHHTCSA-N 480.405 4.747 10 50 JJCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1Cl 15837306 UIRRHUSOXRLPBF-ATVHPVEESA-N 480.879 4.733 10 50 JJCA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(N3CCCC3)cc2)CC1 14993575 AEALRMXUJPSXLF-LJAQVGFWSA-N 485.676 4.616 10 50 JJCA N=C1/C(=C/c2cccc(OCCOc3ccccc3Cl)c2)C(=O)N=C2SC(C(F)(F)F)=NN12 16116098 LSLBFHJSLHGQCA-AYJRVHAVSA-N 494.882 4.979 10 50 JJCA Cc1ccnc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(Br)cc4)C3=O)c2C)c1 1167380 INNYEIRKVDJMOC-UDWIEESQSA-N 465.351 4.653 10 50 JJCA CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226828075 SRPBONRGTZUWMR-JIMJEQGWSA-N 455.558 4.892 10 50 JJCA CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O)=C\c1ccccc1 4471988 MZEGQCZARRMPMR-GEZYKDBCSA-N 466.584 4.951 10 50 JJCA CCCCOC(=O)COc1cc(OCC(=O)OCCCC)c2c(-c3ccccc3)cc(=O)oc2c1 6480687 UCFRDECPUOIGBX-UHFFFAOYSA-N 482.529 4.904 10 50 JJCA biogenic COc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)c([N+](=O)[O-])cc1OCc1ccccc1 15799110 RTLDRZXWBKFKCO-YBFXNURJSA-N 491.431 4.828 10 50 JJCA Cc1cc(/C=C2\C(=O)N(c3ccc(F)cc3)C(=S)N=C2O)c(C)n1-c1ccccc1C(=O)O 15012830 LNANDHMVIZYOMW-UNOMPAQXSA-N 463.490 4.603 10 50 JJCA CCOc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc(Cl)c1OS(C)(=O)=O 16193263 IAWPBYROGPXQSK-BOPFTXTBSA-N 484.020 4.791 10 50 JJCA O=[N+]([O-])c1ccc(Nc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 257347840 VRNYBTKKXVYNNK-UHFFFAOYSA-N 488.394 4.817 10 50 JJCA COc1ccccc1C(=O)Nc1cccc(N2CCC(NCc3ccc(-n4cccn4)cc3)CC2)c1 12243228 SJYZKLXAKLTEPV-UHFFFAOYSA-N 481.600 4.892 10 50 JJCA CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(OC)cc3)c(OC)c2)SC1=S 15857172 AYCNWEGHAUZJSZ-RCCKNPSSSA-N 459.589 4.773 10 50 JJCA Cc1cc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 4090328 WYXTVTPFQXTHCO-NFLXFJMZSA-N 473.533 4.931 10 50 JJCA COc1cccc(C[C@@H](C2CCN(Cc3cccc(OC)c3O)CC2)N(C)C(=O)c2ccco2)c1 14888170 ZEFCCPWJCIIJNS-DEOSSOPVSA-N 478.589 4.598 10 50 JJCA COC(=O)CN1[C@@H](c2ccccc2O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49581284 WPFWCSCBLRIAOG-PKTZIBPZSA-N 453.336 4.843 10 50 JJCA COc1cccc(C[C@@H](C2CCN(Cc3c(O)cccc3OC)CC2)N(C)Cc2cccnc2)c1 299771365 XACGNVQXXCWGIJ-MHZLTWQESA-N 475.633 4.760 10 50 JJCA CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)cc1 17042973 JHXYFAOMDJSEPQ-STROYTFGSA-N 463.622 5.000 10 50 JJCA biogenic COc1ccc(N2CCN(C(=O)c3ccc(-c4ccc(Br)cc4)o3)CC2)c([N+](=O)[O-])c1 16215624 HROPLDDXXHHVOP-UHFFFAOYSA-N 486.322 4.588 10 50 JJCA CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1 102571377 ASCOQVVAHOJNBL-ZDLGFXPLSA-N 462.845 4.775 10 50 JJCA CC(=O)Nc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2C)cc1 9311849 JPPRWRVQWNWPAI-UUYOSTAYSA-N 490.947 4.681 10 50 JJCA Cc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)N(c4ccc(F)cc4)C(=O)N=C3O)cc2)cc1 1153212 DLTXGLNAGIDZFE-HYARGMPZSA-N 473.460 4.658 10 50 JJCA COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccc(OC)cc4)C(=S)N=C3O)c2C)cc1 1161637 OKCPVUIKMDOLPV-HYARGMPZSA-N 489.553 4.561 10 50 JJCA O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2Cl)SC1=S 3000250 AIZIUORFVVXUMS-LZYBPNLTSA-N 498.807 4.967 10 50 JJCA Cc1[nH]c2ccccc2c1/C=C1\C(=N)N2N=C(SCCOc3ccccc3)SC2=NC1=O 16266064 ISNWRPKTNHILTF-HORDIMCOSA-N 461.572 4.865 10 50 JJCA Cc1ccccc1C1=NN2C(=N)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)N=C2S1 2824314 ZEQVSIBIDBOXJP-FZAWDKCWSA-N 457.471 4.831 10 50 JJCA COc1ccc(NC(=O)c2ccc3c(c2OCC(F)(F)F)C(=O)c2ccccc2C3=O)cc1OC 12371348 LFHUSVSBFUGKCX-UHFFFAOYSA-N 485.414 4.673 10 50 JJCA CC[C@H](C)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S 2695441 SSEOCFIYIBGCBI-UUPHZHHOSA-N 486.018 4.695 10 50 JJCA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1C 27018384 SHRSYRMPVYGEIF-ULJHMMPZSA-N 488.613 4.939 10 50 JJCA CCOC(=O)N1CCc2c(sc(NCc3ccccn3)c2C(=O)Nc2cc(OC)ccc2OC)C1 920944 JDGCRVJOFZYZIU-UHFFFAOYSA-N 496.589 4.539 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)ccc1OCc1ccccc1F 2726788 JHOWAYSICPNQPN-VCHYOVAHSA-N 490.443 4.649 10 50 JJCA Cc1ccccc1N1C(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N(c2ccccc2C)C1=S 755164 RDQHQQFQNCMPDW-UHFFFAOYSA-N 456.523 4.780 10 50 JJCA Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)o1 2735934 CKEJLGCKVZVXGD-JAIQZWGSSA-N 480.473 4.767 10 50 JJCA CN1C(=O)/C(=C\c2ccc(OCCOc3ccc(Br)cc3)cc2)SC1=S 6578255 HGHOCMVIEKDEPP-SFQUDFHCSA-N 450.379 4.738 10 50 JJCA CCCC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(OC)c(OCC(=O)OC)cc1Br 15010993 CWOWRWIGMXVAIZ-BOPFTXTBSA-N 487.350 4.596 10 50 JJCA O=c1c(Oc2ccc(Cl)cc2)c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc12 19691614 UFQNFKBVMRSDTB-UHFFFAOYSA-N 455.816 4.795 10 50 JJCA O=C(c1ccccc1Br)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1 2789166 GCSQKROVYXTECP-UHFFFAOYSA-N 451.364 4.991 10 50 JJCA N=C1/C(=C/c2ccc(OCCOc3ccccc3Cl)cc2)C(=O)N=C2SC(C(F)(F)F)=NN12 7003971 KIABEGSUFYLNGK-AYJRVHAVSA-N 494.882 4.979 10 50 JJCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N21 247915514 BAUSIIWMFSARGA-ZJSPYRCASA-N 480.564 4.853 10 50 JJCA CCOC(=O)C1CCN(C2=NC(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)S2)CC1 16731383 WZLDMQSUFQQCNV-HAVVHWLPSA-N 486.597 4.785 10 50 JJCA CC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1 22215950 MBRWSHBRZOJBAJ-XDHOZWIPSA-N 495.354 4.743 10 50 JJCA COC(=O)c1ccccc1-c1ccc(/C=C2/C(=N)N3N=C(c4ccc(C)cc4)SC3=NC2=O)o1 2124868 ZFTGUSGTDAEHFX-CCHDUMJESA-N 470.510 4.709 10 50 JJCA Cc1cc(-n2c(C)cc(/C=C3/SC(=O)N(C)C3=O)c2C)ccc1I 15768674 CMQZWAXNRLXVSN-CXUHLZMHSA-N 452.317 4.673 10 50 JJCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCN(Cc4ccsc4)CC3)CC2)c1 23360708 PWKZBXMMYHGWMG-UHFFFAOYSA-N 490.673 4.796 10 50 JJCA COc1ccc(CCN2C(=O)/C(=C/C3=Cc4ccccc4O[C@H]3C)SC2=S)cc1OC 1476906 BOCQJGIBWYVJBZ-HSMAQGNYSA-N 453.585 4.855 10 50 JJCA CCN(CC)c1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4cccc(F)c4)O3)CC2)cc1 11791304 QYFZAQHYNYHSRY-VWLOTQADSA-N 453.602 4.616 10 50 JJCA CC(=O)Nc1cccc2c1C=C[C@@H]1N2[C@@H](C(C)=O)[C@@H](c2ccc(F)cc2)C12C(=O)c1ccccc1C2=O 229895582 DTWLJDCVEGCQOZ-VJGNERBWSA-N 494.522 4.807 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4cccc5[nH]ccc45)c4ccccc34)[C@@H]21 1775965352 CPUYZIVUMTWCBK-MUUNZHRXSA-N 475.552 4.908 10 50 JJCA CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)S1 1157274 ZEXRBXAKDODSHM-MFOYZWKCSA-N 465.756 4.788 10 50 JJCA O=C1/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1 2986676 VPGOQTBDQDPDOQ-HKWRFOASSA-N 476.627 4.841 10 50 JJCA COc1cccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)c1O 12055730 OAHFEPAOKAFZLZ-HSZRJFAPSA-N 474.642 4.575 10 50 JJCA COc1ccc(C2(CC(=O)Nc3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1 985111 LNCJKCCSHFWDMM-UHFFFAOYSA-N 464.315 4.804 10 50 JJCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc2ccccc2c1 1180259 IOKWORLDPQXEPK-MTJSOVHGSA-N 462.552 4.799 10 50 JJCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccc(OC(F)(F)F)cc4)o3)C2=O)c1 12462779 PWJOTFVRKKJRRJ-LDADJPATSA-N 456.376 4.820 10 50 JJCA O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 17146750 MYFXTVMHNQPGSY-YBEGLDIGSA-N 488.681 4.732 10 50 JJCA CCCC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 100423362 GYERXLZTPNRLGL-STZFKDTASA-N 492.557 4.758 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC4C5CC6CC(C5)CC4C6)c4ccccc34)[C@H]21 888090662 NCOZFNGLMUMLNO-UNFQWCRCSA-N 494.639 4.729 10 50 JJCA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)N=C2O)o1 1172811 BDKALNCOPZEJMD-XDHOZWIPSA-N 461.430 4.987 10 50 JJCA COc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1OCc1cccc(C)c1 22310020 DPZKVORCAWXHCG-SXGWCWSVSA-N 497.379 4.676 10 50 JJCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]32)c1 101632531 YGHVOHCIIRCSPE-ZRBLBEILSA-N 485.923 4.652 10 50 JJCA O=C1/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)SC(=S)N1Cc1cccnc1 15010784 VFSBZYQOOSOXDF-MTJSOVHGSA-N 463.540 4.970 10 50 JJCA COc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4F)C3=O)c2C)cc1 1161323 JSEWACXCNGQTCZ-XKZIYDEJSA-N 479.533 4.917 10 50 JJCA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 16851982 ALXLCWLDIAZQMY-WQRHYEAKSA-N 462.980 4.674 10 50 JJCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1nc2ccccc2s1 888103850 DRVUBIDBIJFNOI-UHFFFAOYSA-N 477.549 4.823 10 50 JJCA COc1ccc(N2CCN(c3oc(-c4ccccc4C)nc3S(=O)(=O)c3ccccc3)CC2)cc1 1052815 XXDSSGPZYUKAST-UHFFFAOYSA-N 489.597 4.818 10 50 JJCA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c(CN(C)C)c1O 19358590 XAMWGYACGLQSKM-UHFFFAOYSA-N 463.452 4.970 10 50 JJCA O=C1NC(=S)N=C(O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O 1177569 GUADQDYGYUHNSC-UHFFFAOYSA-N 492.516 4.554 10 50 JJCA CCN(Cc1ccccc1)C(=O)CCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S 8819506 NQBXLKZJNSMKQE-JWGURIENSA-N 484.643 4.734 10 50 JJCA COc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1[N+](=O)[O-] 8833769 QJBONYGBCNPQEZ-UHFFFAOYSA-N 466.471 4.636 10 50 JJCA CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(/N=N/c2ccccc2)cc1)C(=O)O 13542706 GDWCICAVNWGMDQ-HCNWAXQFSA-N 466.538 4.819 10 50 JJCA COc1ccc(CN2C(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)SC2=S)cc1 1157740 HCVQVQWKSKJUSO-SXGWCWSVSA-N 466.378 4.573 10 50 JJCA CC(C)N1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S 16731980 VXFPEBDIBULCSX-ZCXUNETKSA-N 473.417 4.976 10 50 JJCA Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)NC2=S)cc1 22130588 NOAJXYJQXDUMJS-GZTJUZNOSA-N 467.890 4.648 10 50 JJCA O=C1/C(=C/c2c(NC3CCCCC3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1 2533634 AVNNAKNRCXMHTK-FXBPSFAMSA-N 490.654 4.883 10 50 JJCA COc1ccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br 2810567 PBDPUHAHEJKGDX-OVCLIPMQSA-N 451.323 4.772 10 50 JJCA CCOC(=O)c1c(NC(=O)CN2C(=O)/C(=C/c3ccccc3)SC2=S)sc2c1CCCC2 2933976 CTGPBPBDHXIWHL-ATVHPVEESA-N 486.640 4.644 10 50 JJCA O=C1/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2)SC(=S)N1c1ccccc1 15768604 AJRQTLKWNVLECE-HMMYKYKNSA-N 453.566 4.860 10 50 JJCA O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 15799951 SCQUBMCIQPMHEO-GZTJUZNOSA-N 471.307 4.680 10 50 JJCA N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(Cc3ccccc3)=NN12 32640976 YYPRUODBEQTTTK-LCQIMXFNSA-N 456.483 4.507 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccccc3C)C(=O)N=C2O)ccc1OCc1cccc(C(=O)O)c1 15821386 PKEQQFQJLNYMLM-DEDYPNTBSA-N 486.480 4.788 10 50 JJCA COc1ccc(N2CCN(CCOC(=O)c3cc(Cl)c4ccc(Cl)cc4n3)CC2)cc1 71782569 JDGCRQULNRTQNF-UHFFFAOYSA-N 460.361 4.529 10 50 JJCA COC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N=C2O)c2ccccc21 15769040 SNKWOJGHRSBURP-OVCLIPMQSA-N 472.284 4.628 10 50 JJCA CCOc1cc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc(OCC)c1OCC 16676425 JGPUIMCTVGMPTI-UHFFFAOYSA-N 459.498 4.910 10 50 JJCA Cc1cccc(N2C(=O)N=C(O)/C(=C\c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C2=O)c1C 1137918 ISOIURTWDJVKDJ-RGVLZGJSSA-N 457.486 4.946 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCc4ccccc4)c4ccccc34)[C@@H]21 1775971649 KLTUAXLLPFIHEI-GDLZYMKVSA-N 478.596 4.537 10 50 JJCA COc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(c5ccccc5)SC4=NC3=O)cc2)cc1 13940439 LFHNFYBDIWQXLG-ZSEUTSBQSA-N 498.564 4.820 10 50 JJCA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1cc(Cl)ccc1O)CC2 14743413 LNIKSSHXVHQNFZ-UHFFFAOYSA-N 499.055 4.718 10 50 JJCA NS(=O)(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(Cl)cc4)N=C3C(F)(F)F)o2)cc1 22288946 DRMBCDGPDAYZEI-BOPFTXTBSA-N 495.866 4.596 10 50 JJCA CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C(=O)NC2=S)c1 9065686 QXNNSBOSHDRNKI-ATVHPVEESA-N 497.916 4.738 10 50 JJCA CCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccc(Br)cc4)cc3)C(=O)N=C2S1 9425529 YUBMLVPOTCFOQR-HORDIMCOSA-N 499.390 4.936 10 50 JJCA CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O 26503157 JDIRFGIVSDSSAP-RGEXLXHISA-N 482.631 4.624 10 50 JJCA Cc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 1180173 CYCGDWJGGTWCBM-JWGURIENSA-N 450.629 4.678 10 50 JJCA COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)ccc2OC)c1C 16213443 XTDCQDMHFNSBOX-HMAPJEAMSA-N 460.530 4.877 10 50 JJCA COc1ccc(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)cc1OC 3130496 DSSABUUCAKPBFI-UHFFFAOYSA-N 456.498 4.904 10 50 JJCA Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCCCC4)nc4c(C)cccn4c3=O)SC2=S)cc1 33313306 GSOCQYDGMFBVPQ-RCCKNPSSSA-N 490.654 4.703 10 50 JJCA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2c(O)cccc2OC)CC1 12151779 QERJOGYFLHAUHU-NDEPHWFRSA-N 489.660 4.768 10 50 JJCA CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1 44075889 SGKGZXUAHWJTIA-ZGGJALHESA-N 491.573 4.624 10 50 JJCA Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1C 96318803 ZMVBTOCURJLSMO-RJGXRXQPSA-N 485.923 4.652 10 50 JJCA CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3cccc4ccccc34)C[C@H]2c2ccccc2O)n1 655526 DDHXAPCCOMTKHJ-NRFANRHFSA-N 455.474 4.662 10 50 JJCA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O 1832506 KNJGIJBMFHFMMJ-UYPHOHSBSA-N 464.616 4.787 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)ccc1OCc1cccc(C)c1 15799210 KMXOHLZGTUYVLE-CIAFOILYSA-N 487.468 4.998 10 50 JJCA CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)cc1 8997107 JHXYFAOMDJSEPQ-REUBFRLUSA-N 463.622 5.000 10 50 JJCA biogenic Cc1cccc(C(=O)Oc2cccc(/C=C3/C(=N)N4N=C(COc5ccccc5)SC4=NC3=O)c2)c1 16247294 RWOJDDFKHUGJIX-FSWFDUBRSA-N 496.548 4.912 10 50 JJCA Cc1cc(N2CCCC2)ccc1/C=C1/C(=O)NC(=S)N(c2ccc(Cl)cc2Cl)C1=O 16282060 OMCARBNRSQPWJU-BOPFTXTBSA-N 460.386 4.733 10 50 JJCA COc1ccccc1-c1nnc(SCC(=O)NCc2c(C)c(Cl)cc(C(C)C)c2O)o1 1125419 CTGWINJZZRMVHV-UHFFFAOYSA-N 461.971 4.945 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1ccc(F)cc1 8452949 LQFLJDMXQYTALF-GXMOOAJBSA-N 452.511 4.688 10 50 JJCA CCOc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccco1 16267572 QRLSKTPZVHEVIS-UNOMPAQXSA-N 455.513 4.892 10 50 JJCA CCOC(=O)N1CCc2c(sc(NCc3cccnc3)c2C(=O)Nc2ccc(OC)cc2OC)C1 1142040 BSCOUEUGUCVZLE-UHFFFAOYSA-N 496.589 4.539 10 50 JJCA COc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4cccc(F)c4)c(OC)c3)C2=O)cc1 1202119 KNAGUFDQYARBAW-FYJGNVAPSA-N 476.460 4.929 10 50 JJCA COC(=O)c1ccc(N/C(C)=C2\C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 100280776 MYMIVTGCQRRSBM-WJDWOHSUSA-N 460.437 4.734 10 50 JJCA CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1 3832278 QTQMRBZOBKYXCG-HHHXNRCGSA-N 495.579 4.936 10 50 JJCA biogenic,in-vitro CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 226977687 RYIRWLSHRZQQGU-OYUWMTPXSA-N 463.537 4.957 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)ccc1OCc1ccc(C)cc1 16156323 LMCGFGOFJOZFDO-FYJGNVAPSA-N 487.468 4.998 10 50 JJCA Cc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 1140514 ZTUXWDNFOFFXIZ-LSHDLFTRSA-N 477.498 4.968 10 50 JJCA O=C(Nc1cccc(N2CCC(NCCOc3cccnc3)CC2)c1)c1cccc(C(F)(F)F)c1 11786260 JIEBBEMXRHHJHT-UHFFFAOYSA-N 484.522 4.990 10 50 JJCA CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1 12382774 ZKMSSENWKAKVKA-KQWNVCNZSA-N 474.586 4.629 10 50 JJCA CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)C(=O)N=C2O)ccc1OCc1ccccc1 16156530 BQAGCZOHPAPPRZ-KGENOOAVSA-N 486.480 4.869 10 50 JJCA COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C(F)(F)F)o2)c1 2996489 YNUOKRCJNDKNNK-PDGQHHTCSA-N 484.386 4.780 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1ccc(C(=O)O)cc1 13810513 SQUODJLRYQHEDO-UDWIEESQSA-N 490.443 4.618 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1 19912598 RXOFZHDSQIVZEG-XSFVSMFZSA-N 479.583 4.614 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(Sc3ccccc3)nc12 13648359 BXMAJOFIWHGJLQ-YZYPPFLQSA-N 495.651 4.534 10 50 JJCA O=C1[C@H]2[C@@H](c3cc(Br)ccc3O)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Cl 138070509 TUTOBFTYNPYTLB-PWRODBHTSA-N 499.748 4.859 10 50 JJCA CC(=O)Oc1cccc2c1N1[C@H](C(C)=O)[C@@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]1C=C2 229995101 FONIOBIYPHOURF-JIMJEQGWSA-N 495.506 4.773 10 50 JJCA CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc12 1186331 BOLISTACNLOSFB-XDHOZWIPSA-N 465.303 4.667 10 50 JJCA CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)ccc1O[C@@H](C)c1ccccc1 16193570 FZHUBMGLNQNEAB-LKZQPVPRSA-N 470.525 4.887 10 50 JJCA N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN12 30828565 HRSRGODOQCOGFY-HFUGBDTNSA-N 476.901 4.966 10 50 JJCA CC(C)CC1=NN2C(=N)/C(=C/c3cccc(OCCOc4ccc([N+](=O)[O-])cc4)c3)C(=O)N=C2S1 12382187 NOENVBVNGYSIAG-FTNSYOLJSA-N 493.545 4.718 10 50 JJCA O=C1N=C(O)/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1 16156432 YVUURMPJESQIFD-DEDYPNTBSA-N 461.405 4.820 10 50 JJCA CN(C)c1ccc(CN2CCN(Cc3ccc(N(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1 19321327 HDQYASUIPBUCDA-UHFFFAOYSA-N 457.666 4.901 10 50 JJCA COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1 12382178 COOCSPBMPYAJRR-XSBGCYDXSA-N 480.521 4.719 10 50 JJCA CCOc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1 32694336 HVHAFOFNWIMEKV-XDHOZWIPSA-N 477.991 4.994 10 50 JJCA COc1ccc(I)cc1/C=C1/SC(=S)N(Cc2ccccc2)C1=O 13914581 BZPBZDJKIUGZMC-MHWRWJLKSA-N 467.353 4.701 10 50 JJCA CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1 15987945 VWZDTZHYRYPGHC-XMHGGMMESA-N 454.573 4.567 10 50 JJCA CN(C)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(N(C)C)cc2)N2NC=NC2=N3)cc1 6135996 CJNBKOGEAQOCCM-SVBPBHIXSA-N 464.573 4.623 10 50 JJCA CN(CCc1ccccn1)Cc1ccc2c(c1)CN(Cc1ccc(N3CCCC3)cc1)CCO2 12246728 KYAWAVFCRQLINW-UHFFFAOYSA-N 456.634 4.751 10 50 JJCA CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1c(C)nn(-c2cccc(C)c2)c1O 55429771 FWOITCNVYVKRKU-UNOMPAQXSA-N 451.324 4.763 10 50 JJCA CCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O 2390607 NRIDKMDGMVEXCB-ZHZULCJRSA-N 478.643 4.925 10 50 JJCA CCOc1ccc(NC(=O)CN2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1 15746355 ZVHNSCDBTYRZCU-GZTJUZNOSA-N 477.405 4.688 10 50 JJCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@H]23)cc1 100414990 FOHKZZTYFWSEOG-SDHOMARFSA-N 479.532 4.814 10 50 JJCA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 238901349 LMCZNLCTHQTFPL-SMIHKQSGSA-N 461.949 4.766 10 50 JJCA CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCCOc2ccc(Cl)cc2)SC1=S 6574794 ZEWILKWLEOTJHV-LDADJPATSA-N 464.952 4.927 10 50 JJCA COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 1050209 YEUZVAJMHOIFNV-UHFFFAOYSA-N 496.006 4.811 10 50 JJCA CCCCN1C(=O)/C(=C2\SC(=S)N(CCCOCC)C2=O)c2cc(Br)ccc21 2695492 VRBPAIBKBQPXLX-MSUUIHNZSA-N 483.453 4.594 10 50 JJCA O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 2989811 CRRCUTMKVXWPIX-GZTJUZNOSA-N 471.307 4.680 10 50 JJCA N=C1/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N=C2SC(c3ccccc3)=NN12 7017999 DCQBBKSQGJJCPL-NSDVAZHGSA-N 468.538 4.812 10 50 JJCA Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)CC1 8932157 VNRIXIKDKVUORN-XQNSMLJCSA-N 474.542 4.956 10 50 JJCA COc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c(O)c1 12212840 DIKBJBUDHQYTPF-UHFFFAOYSA-N 482.009 4.954 10 50 JJCA COc1cc(/C=C2/C(=O)N(Cc3ccccc3)C(=O)N=C2O)ccc1OCc1ccc(F)cc1 16212249 UBLIFNJDAKOIQP-FYJGNVAPSA-N 460.461 4.916 10 50 JJCA O=C(COC(=O)c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21)c1ccc([N+](=O)[O-])cc1 713200 ZQMRKDKGGFLAHB-VURPSTOHSA-N 456.498 4.788 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCSc4ccccc4)c4ccccc34)[C@@H]21 888090763 RVDOYDZOHIINFL-MUUNZHRXSA-N 496.636 4.697 10 50 JJCA COc1ccc(N2CCN(C(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)CC2)cc1 247991108 ATGZTMKICUIFNQ-UHFFFAOYSA-N 450.539 4.506 10 50 JJCA O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S 13343567 VOZLCCPWWFCIQS-XNTDXEJSSA-N 452.351 4.775 10 50 JJCA COc1cc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OC(=O)c1cccc(C)c1 2388420 OALOOMXFNNQLRV-LANLRWRYSA-N 469.584 4.603 10 50 JJCA CC1(C)CC(N/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)CC(C)(C)N1 19771433 GTXGSZGEUVXCAA-KNTRCKAVSA-N 459.619 4.830 10 50 JJCA CCOc1cc(/C=C2/C=C(c3ccc(OC)cc3)OC2=O)cc(I)c1OC 13371374 ZAPZXMGRWILKNI-DHDCSXOGSA-N 478.282 4.688 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1F 16265175 SEYKVBKYECIZQZ-YWCAOALCSA-N 492.576 4.767 10 50 JJCA O=C(O)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC1=S 2703425 ALOGGYZHEGISPI-YBFXNURJSA-N 461.524 4.571 10 50 JJCA Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=C2\SC(=S)N(C)C2=O)cc1 13896666 WDHKRGFGXZYPNE-NVNXTCNLSA-N 474.412 4.901 10 50 JJCA CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2cc(Br)ccc21 16730977 LHYJKBVHTNFAMN-MSUUIHNZSA-N 483.453 4.594 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(NCc3ccco3)nc12 1155309 OBLUKYXGOJYHII-UYRXBGFRSA-N 480.615 4.742 10 50 JJCA CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2cc(C)cc(C)c2)SC1=S 2977284 IRHHNWUMYZQPLZ-MOSHPQCFSA-N 458.561 4.891 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)ccc1OCc1ccc(C(=O)O)cc1 8742473 CGPBDIKUCQOWOH-FYJGNVAPSA-N 486.480 4.788 10 50 JJCA O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc2ccccc12 195529574 DMRDWXZVPTTZTC-ISJGIBHGSA-N 473.484 4.535 10 50 JJCA Cc1ccc(OCCOCCOc2ccc(Br)cc2/C=C2/SC(=S)NC2=O)cc1 2958357 OFMOJFRTFVRYIU-CPNJWEJPSA-N 494.432 4.721 10 50 JJCA COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccccc32)S1 8386985 PQXLOSGSOGOANM-UHFFFAOYSA-N 491.656 4.934 10 50 JJCA aggregator O=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S 8763372 SGFZMSYVLVUOLX-TVNWYLLRSA-N 466.496 4.882 10 50 JJCA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3O)[C@H]2C(=O)N1c1ccccc1Cl 18207518 TUTOBFTYNPYTLB-NJDAHSKKSA-N 499.748 4.859 10 50 JJCA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(N(C)C)cc4)N(c4ccccc4C)O[C@H]3C2=O)cc1 100709873 JLZYOXVPSOBRAM-JIMJEQGWSA-N 471.557 4.511 10 50 JJCA O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(c2ccc(Cl)cc2)C1=O 1820969 CZVVREKAIMVMID-YPKPFQOOSA-N 451.754 4.831 10 50 JJCA CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccc(Br)cc2)SC1=S 6574796 PRQRYLGGFGAONB-GZTJUZNOSA-N 495.376 4.646 10 50 JJCA CN(C)c1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1 33818255 VEXHTWCGMXVYEO-FQEVSTJZSA-N 472.705 4.996 10 50 JJCA CC[C@@H](C)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S 2695438 SSEOCFIYIBGCBI-YSGBTYPNSA-N 486.018 4.695 10 50 JJCA O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCCOc2ccccc2)c2ccccc12 16265850 XNCNOCXXMMGGHR-KQWNVCNZSA-N 485.565 4.530 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4[N+](=O)[O-])cc3)C(=O)N=C2S1 15855902 XVAFATWNNWXQMC-SDWZUDADSA-N 463.519 4.983 10 50 JJCA COc1cccc(CN2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)c1O 22241853 BIDZQZMLGMXZDF-UHFFFAOYSA-N 499.655 4.547 10 50 JJCA O=C(C1=CN(c2cccc(OC(F)(F)F)c2)c2cc(F)ccc2S1(=O)=O)N1CCCCC1 263615734 DYQCNGNXJHYFCY-UHFFFAOYSA-N 470.444 4.504 10 50 JJCA CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc12 1184271 GOCWWIFAZAAIPO-CPNJWEJPSA-N 465.303 4.667 10 50 JJCA CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1 18181061 MNVNKWBDLWRIBB-SGNDLWITSA-N 483.495 4.644 10 50 JJCA COCCCN1C(=O)/C(=C/c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)c(OC)c2)SC1=S 13810242 YUVBGQVMZNJTGZ-PQDRHWHSSA-N 499.610 4.560 10 50 JJCA CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)ccc1OC(=O)c1cccs1 22289163 ODQKSXDFRYPYQM-UYRXBGFRSA-N 476.510 4.870 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4ccc(F)cc4)c4ccccc34)[C@H]21 1775970765 CJGICSDGZIEFGP-NDEPHWFRSA-N 482.559 4.634 10 50 JJCA CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(I)c1O 16156220 NPXPGJSTJOMITF-OVCLIPMQSA-N 482.705 4.855 10 50 JJCA COCCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)SC1=S 2976821 QWUQOKDNZNKOCQ-WQRHYEAKSA-N 464.952 4.675 10 50 JJCA O=S(=O)(O)c1ccc2c(/N=N/c3cccc4ccccc34)c(O)c(S(=O)(=O)O)cc2c1 3954012 AIOLRLMFOWGSPL-QURGRASLSA-N 458.473 4.607 10 50 JJCA in-vitro CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1C 19912577 PUYYKYHFODSMQI-KGENOOAVSA-N 493.610 4.922 10 50 JJCA COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N/C=C1/C(=O)N(c2ccccc2)N=C1C 13575717 GYQJCADMBAXLMJ-LTGZKZEYSA-N 476.558 4.523 10 50 JJCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NC1C2CC3CC(C2)CC1C3 888103995 RTBNCQTYNVFACB-UHFFFAOYSA-N 478.596 4.515 10 50 JJCA CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c(C)nn(-c2cccc(C)c2)c1O 1857666489 FWOITCNVYVKRKU-UHFFFAOYSA-N 451.324 4.763 10 50 JJCA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc(OC)c2O)CC1 12152746 OTASOKXBDZEIJL-NDEPHWFRSA-N 489.660 4.768 10 50 JJCA CN(C)c1ccc(/C=C2\c3cc([N+](=O)[O-])cc(C(=O)O)c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 100518553 KLCMJCGHEHRSAA-FRKPEAEDSA-N 476.401 4.745 10 50 JJCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NCc3ccccc3)nc12 1166988 UZUUDTBEBIYEOL-MOSHPQCFSA-N 488.594 4.609 10 50 JJCA CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCOC)C2=O)c2cc(Br)ccc21 16731807 WIVRAFHEACASNV-MSUUIHNZSA-N 483.453 4.594 10 50 JJCA CN(C)c1ccc(C=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 33354954 JFVRHDOPTKSMJF-UHFFFAOYSA-N 477.389 4.955 10 50 JJCA CCCCCCc1c(C)c2ccc(O)c(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2oc1=O 409414473 RHWMYOSFCKBTMU-UXHICEINSA-N 462.590 4.711 10 50 JJCA biogenic CCc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S 1145474 CVTQKCDIBKMDNC-MOSHPQCFSA-N 454.573 4.598 10 50 JJCA O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S 2418325 RDUVWTFQUMZLIG-PDGQHHTCSA-N 469.975 4.869 10 50 JJCA COc1ccc(OCc2cccc3ccccc23)c(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1 16213563 VTYIQSHMWCPPIQ-KOEQRZSOSA-N 450.494 4.889 10 50 JJCA Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C3CCCCC3)C2=O)c2ccccc21 16731660 ISGFVBOBYPNSEZ-FCQUAONHSA-N 491.638 4.884 10 50 JJCA O=C(CCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccccc1O 22171178 PWMXEJYXIUQWEX-SFQUDFHCSA-N 477.405 4.775 10 50 JJCA COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(N(C)C)cc1)N1NC=NC1=N2 638009 JVJUKJLDUWZDFU-CLJLJLNGSA-N 451.530 4.565 10 50 JJCA COC(=O)c1ccccc1-n1c(C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1C 9259944 WSXVHGAVTAAGPJ-NDENLUEZSA-N 491.931 4.509 10 50 JJCA COc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)ccc1OC(=O)c1ccco1 1136715 CQEULQZLZDSYKJ-MOSHPQCFSA-N 467.524 4.922 10 50 JJCA CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(OC)c(OC)c1 100208081 POBGEBOAHHHEOC-PDGQHHTCSA-N 472.335 4.734 10 50 JJCA CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 245324850 ALABFLUHXVUNGN-UBFVSLLYSA-N 458.514 4.622 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(O)=NC2=S)cc1 2279146 KXCUHYAVWNZYHS-XDHOZWIPSA-N 463.471 4.843 10 50 JJCA CCOC(=O)c1oc2c(CN3CCCC[C@@H]3C)c(O)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 6492476 XVOXEKUSJDKXBC-INIZCTEOSA-N 481.545 4.734 10 50 JJCA biogenic COc1ccc(N/C(C)=C2\C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)c(OC)c1 18250824 VDPIFHZIENTMGI-BOPFTXTBSA-N 462.453 4.965 10 50 JJCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCC(c2ccccc2)CC1 888103929 LROGZUSQEUWFSU-UHFFFAOYSA-N 488.591 4.981 10 50 JJCA O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)c1 13602669 FHJSNWHGKXTGFY-WQRHYEAKSA-N 452.469 4.959 10 50 JJCA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCOC)C2=O)cc1 15798920 IJLDDKLUTPOEST-QNGOZBTKSA-N 465.600 4.786 10 50 JJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4cccs4)c(OC)c3)C(=O)N=C2S1 15855790 XACMCSMCFRLRAD-HCQBZFMKSA-N 468.560 4.785 10 50 JJCA CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)ccc1OC(=O)/C=C/c1ccc(OC)cc1 16115048 HTQBUHVEIZUCOC-PQDRHWHSSA-N 499.610 4.560 10 50 JJCA COc1ccc(-c2c(C(F)(F)F)oc3c(CN4C[C@H](C)O[C@H](C)C4)c(O)ccc3c2=O)cc1OC 12418020 HPYXCGBMURJEMX-OKILXGFUSA-N 493.478 4.811 10 50 JJCA biogenic Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1 13799996 XORJVFUSEWASLO-MOSHPQCFSA-N 463.584 4.832 10 50 JJCA O=C(CCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)Nc1nc2ccccc2s1 16156256 YVWGFKUHVVLXLI-WOJGMQOQSA-N 483.596 4.645 10 50 JJCA COC(=O)CN1[C@H](c2ccccc2O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 239432841 WPFWCSCBLRIAOG-DHIUTWEWSA-N 453.336 4.843 10 50 JJCA Cc1cnc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)s1 1772501698 ZOIBYWKRSUSLMG-XMMPIXPASA-N 471.586 4.582 10 50 JJCA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccccc3O)CC2)c1 12243581 BSTHTAJODJYUNI-HSZRJFAPSA-N 480.634 4.632 10 50 JJCA Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O 229977012 PWQXOIODGMEKMN-TZRRMPRUSA-N 461.949 4.766 10 50 JJCA Cc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=S)N=C2O)c(C)n1-c1cccnc1 8743505 UDKLCDPQEKSSHM-VXLYETTFSA-N 481.375 4.923 10 50 JJCA CC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S 8763404 XCTMUWMKPHBVIO-NCPSJORJSA-N 452.351 4.774 10 50 JJCA Cc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N=C2O)c(C)n1-c1ccc(N2CCOCC2)cc1 15769648 JLWSSUKYVCSRAD-JJIBRWJFSA-N 486.597 4.602 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1F 33928337 SEYKVBKYECIZQZ-GOVKSTLWSA-N 492.576 4.767 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4ccc(F)cc4)c4ccccc34)[C@@H]21 1775970762 CJGICSDGZIEFGP-MUUNZHRXSA-N 482.559 4.634 10 50 JJCA O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 1107447 OSPKETKWSIKRRR-FNQVVVRFSA-N 474.412 4.642 10 50 JJCA O=C1/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC(=S)N1C[C@H]1CCCO1 16266900 SWEMPJNLHYGITJ-MVZUJROASA-N 471.003 4.637 10 50 JJCA CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl 22298636 OOWSJPSYSSDHEV-SEJMYLSOSA-N 477.742 4.946 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1C 100414274 WUODJBGZKIXOMF-VABKMULXSA-N 485.923 4.652 10 50 JJCA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCc4ccccc43)C2=O)cc1OC 1167344 ILEQSSBQLTWFJZ-JWGURIENSA-N 482.627 4.665 10 50 JJCA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)c(C)c1 12621485 YADNMKXGWDGXJQ-ULJHMMPZSA-N 488.613 4.939 10 50 JJCA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Br)c2)o1 1213462 LFKWHOZPEUOXAL-BOPFTXTBSA-N 488.135 4.933 10 50 JJCA COc1ccc(OCCCOc2c(Cl)cc(/C=C3/SC(=S)NC3=O)cc2OC)cc1 2874187 JFASZUGEABMNLY-LDADJPATSA-N 465.980 4.694 10 50 JJCA COc1ccc(C(=O)Oc2ccccc2/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1 10039416 LJDOXTIQVRNGIK-JCMHNJIXSA-N 457.442 4.629 10 50 JJCA COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3nc4ccccc4s3)C2=O)cc1OC 16156139 ZADNHPWBOVHKSE-CPNJWEJPSA-N 499.639 4.934 10 50 JJCA CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)CC1 8915468 HIJFHRJUMZJJQF-TVJQZGFISA-N 490.654 4.893 10 50 JJCA COc1cccc(C[C@H](C2CCN(Cc3cc(OC)ccc3O)CC2)N(C)C(=O)c2ccco2)c1 12054156 FNQSXLOCKCOMDH-RUZDIDTESA-N 478.589 4.598 10 50 JJCA CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S 16731900 WEBJLYKRUDHFRH-MSUUIHNZSA-N 459.390 4.587 10 50 JJCA Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(Br)c3)C2=O)cc1 13809702 WVCYZFRGXWEKNW-BOPFTXTBSA-N 461.406 4.988 10 50 JJCA Cc1cccc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)n1 1772501429 VLWUVOFGLZRUJN-HHHXNRCGSA-N 465.557 4.520 10 50 JJCA CCN(CC)c1ccc(C=C(c2nnnn2-c2ccc(C)cc2)c2nnnn2-c2ccc(C)cc2)cc1 8433099 MRINYYMELJKLED-UHFFFAOYSA-N 491.603 4.690 10 50 JJCA CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 239235335 VUAKJIPZLVFSSE-RBZQAINGSA-N 465.505 4.505 10 50 JJCA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)c1 15073951 YYQKQILYJQWSHF-OAQYLSRUSA-N 450.579 4.766 10 50 JJCA COc1ccc(CNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)cc1 1772500533 HQXGHWYELGTDIC-GDLZYMKVSA-N 494.595 4.503 10 50 JJCA CN(Cc1ccccc1O)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 59322748 TVGLJYCAIBFLML-UHFFFAOYSA-N 451.983 4.946 10 50 JJCA O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 15799883 QPBIJCIODGKORW-GZTJUZNOSA-N 455.239 4.515 10 50 JJCA CN1C(=O)C(=Cc2ccc(OCCOc3ccc(C4CCCCC4)cc3)cc2)C(=O)N(C)C1=O 4108341 KMZJFKFVGARRPU-UHFFFAOYSA-N 462.546 4.626 10 50 JJCA COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(Cl)c1OC 15799897 MSVIJNUANTYOAL-WZUFQYTHSA-N 489.233 4.696 10 50 JJCA COC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(c5ccccc5C)SC4=NC3=O)o2)cc1 15837849 CDEATRVDNVXGST-CCHDUMJESA-N 470.510 4.709 10 50 JJCA Cc1ccccc1C1=NN2C(=N)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)N=C2S1 2828134 PDMULJOTACTIOJ-WPTKKBASSA-N 457.471 4.831 10 50 JJCA O=C1C[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)[C@@H]1Sc1ccccc1Cl 299819927 GLDDJXYFHWRGPI-NOZRDPDXSA-N 499.057 4.732 10 50 JJCA Cc1cc(C)n(C[C@@H](O)c2ccc(-n3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)cc2)n1 825148912 ITAWIUZSNDMTLS-RUZDIDTESA-N 461.521 4.749 10 50 JJCA CCCN1C(=O)/C(=C2\SC(=S)N(C3CCCC3)C2=O)c2cc(Br)ccc21 16731995 QFYKKZKYIUAHEM-NXVVXOECSA-N 451.411 4.720 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCc4cccc(F)c4)c4ccccc34)[C@H]21 1775972021 SNIOFKJLERBTCL-NDEPHWFRSA-N 482.559 4.634 10 50 JJCA Cc1ccc(Cn2cc(/C=C3/C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 15012838 DTGWGPWVNAIYEY-UCQKPKSFSA-N 469.541 4.968 10 50 JJCA COc1cc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)ccc1O 1205932 VFGAMFFHDCEDNU-UHFFFAOYSA-N 458.539 4.766 10 50 JJCA CCCCN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 2510407 NNZJDULCSCGHOG-JXAWBTAJSA-N 451.573 4.797 10 50 JJCA COc1cccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1O 12040047 AQDHKSRWTBCSKG-HSZRJFAPSA-N 494.661 4.691 10 50 JJCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(N3C[C@@H](C)C[C@@H](C)C3)nc12 13646193 MFDKMMPDBCXAKC-ZAYKHXHNSA-N 482.675 4.629 10 50 JJCA CC(C)(C)OC(=O)N1CCN([C@H](c2ccc(Br)s2)c2ccccc2O)CC1 16123896 BEACPFZMAYGLRW-SFHVURJKSA-N 453.402 4.858 10 50 JJCA CCOC(=O)C1=C(C)N(NC(=O)c2cccc(Br)c2)[C@H](c2ccc(N(C)C)cc2)S1 25557960 VKABOSJQXXGYCV-NRFANRHFSA-N 490.423 4.702 10 50 JJCA O=C1NC(=O)N(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1c(OCc2ccccc2)ccc2ccccc12 1149423 WMWIKZVWDYPYGU-LFVJCYFKSA-N 492.487 4.783 10 50 JJCA COCCn1c(C)cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)C(=S)N=C2O)c1C 2174864 WXICQOMXGQOLDM-OQLLNIDSSA-N 452.363 4.730 10 50 JJCA CCCCCCN1C(=O)/C(=C/c2c(N3CCC[C@H](C)C3)nc3ccccn3c2=O)SC1=S 2520484 DBBZRSGMXKCRDJ-STZPCZCHSA-N 470.664 4.712 10 50 JJCA CCOc1cc(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C)cc(I)c1OC 13914962 RUIBFXOTDSDCBD-YVLHZVERSA-N 476.314 4.813 10 50 JJCA CCc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 8398118 YXFBPOCDYLARAW-RJGXRXQPSA-N 485.923 4.598 10 50 JJCA CN(C1=NC(=O)/C(=C2/C(=O)N(C)c3ccc(Br)cc32)S1)c1ccc(Cl)cc1 2122452 ZYYXUNBKFZDOFO-NXVVXOECSA-N 462.756 4.556 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1Cl 9322179 FMMPCJXTEZNEOX-MTJSOVHGSA-N 490.899 4.592 10 50 JJCA COc1ccc([C@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1OC 1142725 JNVZCKKYTSILNB-QFIPXVFZSA-N 465.506 4.652 10 50 JJCA COC(=O)CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S 1218878 HWVUJBLCKGJSSE-UNOMPAQXSA-N 477.991 4.692 10 50 JJCA COc1cccc(C[C@H](C2CCN(Cc3cccc(OC)c3O)CC2)N(C)C(=O)c2ccco2)c1 14888172 ZEFCCPWJCIIJNS-XMMPIXPASA-N 478.589 4.598 10 50 JJCA COc1cc(/C=C2\C(=O)N(c3ccccc3F)C(=O)N=C2O)ccc1OCc1ccc([N+](=O)[O-])cc1 15836096 ZUHOLYUHIAWSIT-PDGQHHTCSA-N 491.431 4.828 10 50 JJCA CCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Cl)c3)C(=O)c3ccccc3C2=O)cc1 239287382 CRJUXXBANOISED-ZRBLBEILSA-N 485.923 4.598 10 50 JJCA COc1ccc(O)c(CN2CCC([C@H](Cc3ccc(F)cc3)N(C)Cc3cn(C)nc3C)CC2)c1 12325785 HAWWMSFRGKBLIN-MHZLTWQESA-N 480.628 4.537 10 50 JJCA Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1C 239235827 WUODJBGZKIXOMF-YTFSRNRJSA-N 485.923 4.652 10 50 JJCA Cc1ccc(CNc2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C(C)C)C2=O)cc1 2390545 MVNDBWNXNOMWGJ-ODLFYWEKSA-N 464.616 4.533 10 50 JJCA O=C1/C(=C/c2ccc(O)c(I)c2)SC(=S)N1CCCc1ccccc1 2812593 IPEZVSBIJXWIHO-ATVHPVEESA-N 481.380 4.831 10 50 JJCA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cc(OC)ccc2O)CC1 11947693 CBTXTMNPUNAKKV-UHFFFAOYSA-N 451.485 4.808 10 50 JJCA Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3Cl)C(=O)c3ccccc3C2=O)c1C 101195666 ZMVBTOCURJLSMO-ZRBLBEILSA-N 485.923 4.652 10 50 JJCA COc1ccc(O)c(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1 12037551 ULEQXKPVCQKXCH-XMMPIXPASA-N 494.661 4.691 10 50 JJCA CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3cccc4ccccc34)C[C@@H]2c2ccccc2O)n1 655524 DDHXAPCCOMTKHJ-OAQYLSRUSA-N 455.474 4.662 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N4CCCCCC4)c4ccccc34)[C@H]21 1775972350 XORDORFGZCEEKR-MHZLTWQESA-N 456.590 4.581 10 50 JJCA CCOC(=O)COc1ccc(/C=C2/C(=O)N(c3cccc(Cl)c3Cl)C(=S)N=C2O)cc1 1176767 PHZGGHYHCRQGGL-GXDHUFHOSA-N 479.341 4.607 10 50 JJCA O=C1/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(O)=NC(=S)N1c1ccccc1F 1182367 SFMKVZLKCKSHQV-CPNJWEJPSA-N 477.473 4.985 10 50 JJCA COc1ccc(O)c(CN2CCC([C@H](Cc3ccccc3F)N(C)Cc3cn(C)nc3C)CC2)c1 15008846 GOOBOKJDMDTNTP-MHZLTWQESA-N 480.628 4.537 10 50 JJCA COCCCN1C(=O)/C(=C/c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)SC1=S 22258540 JXMVFSPUQDATHB-KZZSXQBXSA-N 469.584 4.552 10 50 JJCA COc1cc(/C=C2/C(=O)N(c3cccc(C(=O)O)c3)N=C2C)ccc1OCC(=O)Nc1ccc(C)cc1 13914756 FMRHHYLNGLZXRV-YDZHTSKRSA-N 499.523 4.525 10 50 JJCA Cc1cc(/C=C2\C(=O)N(Cc3ccco3)C(=O)N=C2O)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1 15800133 KQPGNFVVUOWKAT-MFOYZWKCSA-N 468.853 4.751 10 50 JJCA CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Br)c1OCc1cccc(F)c1 16225653 OSPVJJFVWGYGKL-ZDLGFXPLSA-N 493.354 4.672 10 50 JJCA CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S 1900123 NGVSSRPDHRTXBO-DQRAZIAOSA-N 479.627 4.742 10 50 JJCA COC(=O)c1c(C)sc(C(c2ccc(OC)cc2)c2sc(C)c(C(=O)OC)c2O)c1O 12372133 MTTFOBDDUMNIJB-UHFFFAOYSA-N 462.545 4.600 10 50 JJCA COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC(C)=O)c(OC)c3)SC2=S)cc1Cl 1136024 VVGHBRVUCJWJKG-NVMNQCDNSA-N 479.963 4.697 10 50 JJCA O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 7003450 XGAPMFLSMNOPPE-PDGQHHTCSA-N 495.850 4.633 10 50 JJCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 13616186 FGZVKLOLDOMUHP-YBEGLDIGSA-N 471.252 4.618 10 50 JJCA N=C1/C(=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)C(=O)N=C2SC(c3ccco3)=NN12 16247061 XGGQEEHDQVQJOQ-LTEIZOIMSA-N 476.901 4.820 10 50 JJCA CCc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 18107622 CRJUXXBANOISED-RJGXRXQPSA-N 485.923 4.598 10 50 JJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)cc1 25581211 PMEPCZYVNJEKKK-XOWGOQOESA-N 477.611 4.928 10 50 JJCA CCOc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1OCc1cccc(Cl)c1 2852009 YAJXIXJEUXUIJT-SXGWCWSVSA-N 481.799 4.768 10 50 JJCA COc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)c1C 16213810 PQZGWNLHTQSMSA-YXBAXSDQSA-N 461.572 4.832 10 50 JJCA CS(=O)(=O)Oc1c(Cl)cc(Cl)cc1/C=C1\SC(=S)N(c2ccccc2)C1=O 16192775 XSXQVUANGUNMPQ-ZSOIEALJSA-N 460.385 4.738 10 50 JJCA Oc1ccc(Br)c(C2N(Cc3ccccc3O)CCN2Cc2ccccc2O)c1 19333548 WGYBWUJKMJCUET-UHFFFAOYSA-N 455.352 4.583 10 50 JJCA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 169616071 LMCZNLCTHQTFPL-SGNDLWITSA-N 461.949 4.766 10 50 JJCA CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1 2826231 GFLJAQRCDHNBSP-JWGURIENSA-N 464.363 4.925 10 50 JJCA O=[N+]([O-])c1ccc(N2CCN(Cc3c(O)ccc4ccccc34)CC2)cc1NCc1ccco1 16425723 COIFESHLDVDNBH-UHFFFAOYSA-N 458.518 4.981 10 50 JJCA CCC1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4ccc(Cl)cc4)c(OC)c3)C(=O)N=C2S1 8768673 SNEWHWBQYLGZIO-WTZVULCFSA-N 468.922 4.597 10 50 JJCA COc1cccc(O)c1CN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 11869457 JEOIYSOVTMVVSM-MHZLTWQESA-N 485.628 4.924 10 50 JJCA Cc1ccc(C)c(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)cc2)c1 8952076 BMMUDTPIUHGKKP-KBUZEUCASA-N 488.491 4.943 10 50 JJCA O=C(COc1ccccc1)N[C@H](c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1O 1169901 QIYPSJBTWQBWJK-JOCHJYFZSA-N 463.877 4.787 10 50 JJCA Cc1cccc(N2CCN(C3=NC(=O)/C(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)S3)CC2)c1 1074009 KODGMYLLGUZELS-KQWNVCNZSA-N 474.542 4.956 10 50 JJCA COc1cc(Br)c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1OC 1164631 AGQOJAVANOGJNV-WQRHYEAKSA-N 464.406 4.910 10 50 JJCA CCCCCCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c2ccccc21 1808698 BIYJXGWKBLXQKI-VXPUYCOJSA-N 465.600 4.530 10 50 JJCA Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 2978873 JNTKBQPAXXMRQN-UHFFFAOYSA-N 472.371 4.641 10 50 JJCA Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1 1857195 DODZAPKQJHIRSC-IGCAKMCNSA-N 490.654 4.956 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3c(C)[nH]c4ccc(Br)cc34)C2=O)cc1C 1142661 LPSLJBHXALDWRJ-VCHYOVAHSA-N 452.308 4.522 10 50 JJCA O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cccc(F)c2)o1 1161030 DXXVEKVHJJNPEX-GZTJUZNOSA-N 471.307 4.680 10 50 JJCA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1 2381822 UCQNUKRINIYHNW-GHRIWEEISA-N 460.602 4.847 10 50 JJCA CCOc1ccc(C(=O)O)cc1/C=C1/C(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)N=C1O 15821918 JCLJFOCQHKZXOC-PXLXIMEGSA-N 486.480 4.869 10 50 JJCA O=C1/C(=C/c2ccc(I)cc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 16400270 PARJOEUMSPUNBF-ZROIWOOFSA-N 468.297 4.605 10 50 JJCA CCc1nc(NC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)sc1C 888103834 CMIYYRAWJVYSSQ-UHFFFAOYSA-N 469.570 4.540 10 50 JJCA CC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccccc1 102101805 DRAIHHFNTHMOND-VANSDEMISA-N 450.476 4.601 10 50 JJCA Oc1ccc2c(oc3c(-c4cc(Br)cc5c4OCOC5)c4cn[nH]c4nc32)c1O 218429819 AYJZDHCJDZDEOT-UHFFFAOYSA-N 454.236 4.565 10 50 JJCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCc4cccc(F)c4)c4ccccc34)[C@@H]21 1775971263 HRKPYWLJHHUILL-GDLZYMKVSA-N 496.586 4.676 10 50 JJCA CCOc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)cc1 8495678 COIUEWSJYOQIDJ-ONAIEWRJSA-N 498.948 4.606 10 50 JJCA Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1C 101195669 ZMVBTOCURJLSMO-YTFSRNRJSA-N 485.923 4.652 10 50 JJCA Cc1cccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCc4cccc(C(=O)O)c4)cc3)C2=O)c1 8742942 KNQAAGVIZGLOPX-HYARGMPZSA-N 456.454 4.779 10 50 JJCA CCOc1c(Cl)cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc1Cl 16226233 LIAWXIIZRJKYHG-AWNIVKPZSA-N 450.234 4.807 10 50 JJCA CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)[C@H]1/N=N/c1cccc(CO)c1 100505186 HGPGYVKIDGLNEJ-FTGFMQHASA-N 470.352 4.940 10 50 JJCA O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccc(-c2ccccc2)o1 9065245 HYBCHEUJDAIENQ-CJLVFECKSA-N 460.515 4.647 10 50 JJCA O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2cccc([N+](=O)[O-])c2)N3)cc1 245240473 VYFPVLLDAYUNLQ-LGVFNWMJSA-N 491.525 4.920 10 50 JJCA COc1cccc([C@H]2SC[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1O 725240870 JAFOKKJEJIVBFZ-ZJSXRUAMSA-N 477.538 4.851 10 50 JJCA Cc1nc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)sc1C 1775972112 VRYMIHBZVQGIQG-VWLOTQADSA-N 485.613 4.890 10 50 JJCA COc1cc(OC)c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1Br 1164854 FWXAGNJSKLUJOU-WQRHYEAKSA-N 464.406 4.910 10 50 JJCA COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc(Br)c1O 1165905 HZYWQGZVXJXIJJ-WJDWOHSUSA-N 450.379 4.607 10 50 JJCA CC[C@@H](C)N1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3c(C)cccn3c2=O)SC1=S 16713854 JZPCUWPKMREXAB-VJOZSWGJSA-N 478.643 4.923 10 50 JJCA CCN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21 16730254 NSCNGPBRNFNAOU-ZCXUNETKSA-N 473.417 4.630 10 50 JJCA COc1ccc(NC2=NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)cc3)S2)cc1 208511873 UCQPHBUBLYNCKA-HAHDFKILSA-N 489.553 4.804 10 50 JJCA CCCCCCN1C(=O)/C(=C2\SC(=S)N(CC)C2=O)c2cc(Br)ccc21 16731812 LVRJHKKWOCGFHE-NXVVXOECSA-N 453.427 4.967 10 50 JJCA O=C(Nc1cccc(N2CCC(N3CCc4[nH]ncc4C3)CC2)c1)c1cccc(C(F)(F)F)c1 12151378 YKOAIHXHVAEREW-UHFFFAOYSA-N 469.511 4.708 10 50 JJCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1 9462152 QSCYCUQOUKLAKT-IWIPYMOSSA-N 494.507 4.827 10 50 JJCA CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)Nc1ccccc1OC 8400703 JDJMHOBQMNEATM-CJLVFECKSA-N 485.540 4.918 10 50 JJCA Cc1c(N2C(=O)/C(=C\c3ccc(Br)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C 9446103 AANHEBGVSCOHTO-SFQUDFHCSA-N 486.416 4.653 10 50 JJCA CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1Cl 1186523 IQASKLKSWGSKKS-AWNIVKPZSA-N 484.133 4.821 10 50 JJCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1Cl 9259965 YWLUZHJVNDHOSO-MTJSOVHGSA-N 491.887 4.802 10 50 JJCA O=C1/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 1816460 PMUROIMDPOQTME-CYANDVJASA-N 474.412 4.642 10 50 JJCA CCOc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 1089926 VSCSDIPLMSCTIY-NXVVXOECSA-N 461.362 4.576 10 50 JJCA C[C@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)C1 8837560 LNIIMAPVYXMTKD-PMOZRXSBSA-N 490.654 4.578 10 50 JJCA CN(C)c1ccc(/C=C2\SC(=O)N(C[C@@H](O)Cn3c4ccccc4c4ccccc43)C2=O)cc1 13125056 JZADFPFBJZYURE-FXONECCMSA-N 471.582 4.958 10 50 JJCA Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCCC4)C3=O)c3ccccc32)c1 2695570 NWOLFPCHAMJWJG-FCQUAONHSA-N 491.638 4.803 10 50 JJCA COc1ccc2ccc(OC)c(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)c2c1 2972882 UMXFTHYYYFHCNU-LFIBNONCSA-N 487.364 4.995 10 50 JJCA O=C1C[C@H](N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)C(=O)N1c1ccc(Cl)cc1 15304989 QDZYAHHBKWDCSG-HVVQPJKBSA-N 463.367 4.527 10 50 JJCA COc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC 8395915 VXEWBKBMAROXEI-RCCKNPSSSA-N 471.513 4.527 10 50 JJCA CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)/C=C/c1ccc(OC)cc1 16699700 SDOWANXAPLSQJB-ITZXJQBVSA-N 455.557 4.544 10 50 JJCA COc1ccc(-c2c(C(F)(F)F)oc3c(CN4C[C@@H](C)O[C@H](C)C4)c(O)ccc3c2=O)cc1OC 19791710 HPYXCGBMURJEMX-ZIAGYGMSSA-N 493.478 4.811 10 50 JJCA biogenic