smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1cc(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C)c(Br)cc1OC 671209 VFRLPGSMPNRWSP-YVLHZVERSA-N 429.314 4.971 10 50 IJCA CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=C/c1ccc(N(C)C)cc1 8435421 VSUNGBQYACGMKK-YBFXNURJSA-N 433.493 4.590 10 50 IJCA COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)OCc4ccccc4)ccc23)cc1 2106846 GVDQCJUZFDCECM-UHFFFAOYSA-N 430.456 4.899 10 50 IJCA biogenic Cc1ccc(N2C(=O)C(=Cc3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(C)cc3)C2=O)cc1 3130499 RUMBACIZYSZUSH-UHFFFAOYSA-N 441.443 4.795 10 50 IJCA CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCc3ccccc3)C2=O)cc1 8836883 BYHACMAKZXSDNZ-FXBPSFAMSA-N 438.618 4.589 10 50 IJCA CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)SC1=S 1118990 DBTRGUZQLOZTLS-SXGWCWSVSA-N 438.343 4.998 10 50 IJCA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CC[C@H](c1ccccc1)C2 4643921 XWRKLBVHUOQXMV-GVDBMIGSSA-N 441.549 4.637 10 50 IJCA COCCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)SC1=S 2305889 KWVGXJHNAXATND-ZHZULCJRSA-N 429.563 4.512 10 50 IJCA O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(F)cc4)C3=O)o2)ccc1Cl 9144632 ZQEFZKJGUJIKLG-ZDLGFXPLSA-N 440.814 4.530 10 50 IJCA O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S 13562569 GEGZJEMAKPWCJQ-ZSOIEALJSA-N 428.318 4.929 10 50 IJCA COc1cccc(/C=C2/SC(=S)NC2=O)c1OCCCOc1ccc(C)cc1C 15857075 HWUKDIXTAQXVEA-CPNJWEJPSA-N 429.563 4.649 10 50 IJCA O=C1/C(=C\c2cc([N+](=O)[O-])ccc2N2CCCCC2)SC(=S)N1c1ccccc1 9310345 LIYSUJUXSIMVQO-XMHGGMMESA-N 425.535 4.991 10 50 IJCA Cc1ccc(-n2c(C)ccc2C)c(C(=O)NC[C@@H](O)COc2cccc(C(F)(F)F)c2)c1 1465905333 KDCWNOFIKFCEAC-LJQANCHMSA-N 446.469 4.591 10 50 IJCA CCCN1C(=O)/C(=C2\SC(=S)N([C@H](C)CC)C2=O)c2cc(Br)ccc21 16730298 MQGFJPYREDCVNT-ZEIZSXSISA-N 439.400 4.576 10 50 IJCA COc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc(Br)c1O 16194988 DHRLIFVOLKRCEF-AUWJEWJLSA-N 440.315 4.708 10 50 IJCA CCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4cc(C)cc(C)c4)cc3)C(=O)N=C2S1 13895241 WULUADBZGNAVBV-FTNSYOLJSA-N 448.548 4.790 10 50 IJCA Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccccc1Br 14010172 JIOFJPKCRVKJBL-CPNJWEJPSA-N 436.309 4.954 10 50 IJCA Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cccn2C(C)(C)C)C(O)=NC1=S 32666587 YKRNUDIGCKTCPT-RVDMUPIBSA-N 446.370 4.986 10 50 IJCA O=C1c2ccccc2C(=O)c2c1ccc(C(=O)Nc1cccc(Cl)c1Cl)c2[N+](=O)[O-] 12377239 WSXBDDOXPPWNHB-UHFFFAOYSA-N 441.226 4.929 10 50 IJCA CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 16671960 CGHOWXZPGKBUGQ-KQWNVCNZSA-N 446.532 4.514 10 50 IJCA Cc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1C 1085320 YAAXUHJNAMBOHV-XDHOZWIPSA-N 431.404 4.978 10 50 IJCA CCOc1cccc(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)c1O 20909114 XJKHKNPRUMUPLT-HXUWFJFHSA-N 438.597 4.591 10 50 IJCA Cc1c(CCNCc2cc3ccccc3nc2N2CCOCC2)c2cccc3c2n1CCC3 952987772 JOZTUCBOKXZGKX-UHFFFAOYSA-N 440.591 4.613 10 50 IJCA O=C1C(=CNc2cc(Cl)ccc2O)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 6974329 OBRQBBSTFVDIGI-UHFFFAOYSA-N 445.947 4.798 10 50 IJCA Cc1csc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)n1 17137781 OAFJDAWRWMPEIA-ZROIWOOFSA-N 437.999 4.725 10 50 IJCA Cn1c(CSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)nnc1-c1ccccc1 760312330 ULRHFLHITAQGAI-FQEVSTJZSA-N 431.565 4.817 10 50 IJCA CN(C)c1ccc(/C=C/CN2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccccc2)cc1 14991022 BZYMQXMRNZWJHP-DICASGCDSA-N 431.624 4.617 10 50 IJCA CCCCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CCC(=O)OCC)SC1=S 32609535 WNWJHNBBPFZTKW-ICFDZUSXSA-N 448.635 4.938 10 50 IJCA CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(CC)cc3)SC2=S)cc1 1218284 FWTNGYBQESUAMV-HKWRFOASSA-N 440.590 4.878 10 50 IJCA COc1ccc(NC(=O)CCC2CCN(Cc3cc(Cl)ccc3O)CC2)c(OC)c1 11873435 AGUWHWYLPAGHTM-UHFFFAOYSA-N 432.948 4.694 10 50 IJCA CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 13139046 JLTGEHTYNHUIRG-ZRJLEYOISA-N 435.612 4.840 10 50 IJCA CCN(CC)c1ccc(/C=C2\C(=N)N3N=C(COc4cccc(C)c4)SC3=NC2=O)cc1 16265910 LMDYXSNTDFPKBE-ONWPUYBOSA-N 447.564 4.539 10 50 IJCA COc1cccc(/C=C2\SC(=S)NC2=O)c1OC(=O)c1ccc(Cl)cc1Cl 16225394 CHMALFJKIBGUAY-AUWJEWJLSA-N 440.329 4.710 10 50 IJCA Nc1c(Cl)cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1Cl 856459 BWQDNNSZFDAFIK-JSRAGOMMSA-N 435.310 4.972 10 50 IJCA Cc1ccc(COc2ccccc2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cc1 32694337 POGWOOCABJPIAY-CPNJWEJPSA-N 427.547 4.640 10 50 IJCA O=S(=O)(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(F)cc1Br 170643612 HDARJIPAOVDMEJ-UHFFFAOYSA-N 431.283 4.652 10 50 IJCA O=C1N=C(O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc(F)cc1 17027901 GXBPWSJCWMGQNR-HMAPJEAMSA-N 430.435 4.907 10 50 IJCA COc1ccc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)c(OC)c1OC 8723391 LMNXSQSIQZSREJ-QFIPXVFZSA-N 431.492 4.871 10 50 IJCA Cc1c(O)c(CN(C)C)cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc12 1162331 FCRUIJAPVVTMHI-UHFFFAOYSA-N 443.425 4.740 10 50 IJCA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCCCC2)c1O 1099034 LSWPGBQTBQUIMB-UHFFFAOYSA-N 431.536 4.909 10 50 IJCA biogenic Oc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1O 1168894 QCJPLCFPJBXWOW-NRFANRHFSA-N 430.489 4.745 10 50 IJCA CCN1C(=O)/C(=C/c2ccc(OCCOc3cc(C)cc(C)c3)c(OC)c2)SC1=S 2977490 ZRQVYUFAEXYWNY-STZFKDTASA-N 443.590 4.991 10 50 IJCA CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 16183670 HKUNLARQBVZYLX-WOJGMQOQSA-N 445.862 4.598 10 50 IJCA CCOc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(C)C 2998193 FILBLUFJVPLGAG-CXUHLZMHSA-N 449.334 4.888 10 50 IJCA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(N(CC)CC)cc1 684272 KREZUXCDHBGJHE-HSZRJFAPSA-N 449.580 4.941 10 50 IJCA CCc1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)cc1 2882377 DPOMRCIIFLQDFC-RCCKNPSSSA-N 443.590 4.937 10 50 IJCA CCCCCN1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S 16805413 CODMQALNUOOLQA-PFONDFGASA-N 439.400 4.577 10 50 IJCA O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 2935123 NNIWBABHLNDVQI-ZSOIEALJSA-N 428.318 4.929 10 50 IJCA COc1cccc(O)c1CN1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)nc1 23580656 QCTZALXUMBFNQX-OAQYLSRUSA-N 433.508 4.581 10 50 IJCA Cc1cc(=O)oc2c(C)c(O)c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)cc12 409414700 UUDAXKLUEGYIIP-VRKOAZSQSA-N 434.580 4.510 10 50 IJCA biogenic COc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCCC4)c(O)ccc3c2=O)cc1OC 706868 DTAFBYSMFUZQKM-UHFFFAOYSA-N 449.425 4.797 10 50 IJCA biogenic O=C(Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)c3ccccc3)cc1C2=O)c1ccccc1 19800163 BEGIKIVKUQSREV-UHFFFAOYSA-N 446.462 4.967 10 50 IJCA O=C(Nc1cccc(N2CCC(N3CCSCC3)CC2)c1)c1cccc(C(F)(F)F)c1 15072295 DJWRUNUIHIMQRT-UHFFFAOYSA-N 449.542 4.975 10 50 IJCA CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl 1133525 FBJXYPDPVXJRRY-CLXYIWAZSA-N 426.900 4.801 10 50 IJCA O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)N1CCC[C@@]2(CC=CCC2)C1 170626917 CLMIYGMIMRQVER-QFIPXVFZSA-N 437.506 4.574 10 50 IJCA CCCOc1c(/C=C2/C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(Cl)cc1OC 13914379 WKSMVCCYEODPEA-WOJGMQOQSA-N 428.872 4.642 10 50 IJCA CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S 1179602 SLXZFONTVKPKBC-RGEXLXHISA-N 426.563 4.624 10 50 IJCA CC(/C=C1\SC(=S)N(CCC(=O)NCCc2ccccc2)C1=O)=C\c1ccccc1 12342796 ZHVCCXFJTHDMMB-MELVWCACSA-N 436.602 4.583 10 50 IJCA N=C1/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N=C2SC(c3ccccc3)=NN12 15800405 GSJSAMKINPRTOA-HTWVIFJXSA-N 438.512 4.933 10 50 IJCA COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c1C 16183205 ZZMOWIYWMSOANR-BKUYFWCQSA-N 430.464 4.817 10 50 IJCA O=[N+]([O-])c1ccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c2c1 257101384 SXYCCJAPZKHOLS-UHFFFAOYSA-N 439.405 4.975 10 50 IJCA CCOc1cc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C)cc([N+](=O)[O-])c1O 15837718 RFKVAGJLPHVGKQ-TVPGTPATSA-N 436.251 4.812 10 50 IJCA COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1cc(C)cc(C)c1 22229142 YTZYHVLZGFQSPI-MOSHPQCFSA-N 429.563 4.601 10 50 IJCA CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccccc1I 1857524818 MUJBGEDKIHGHRI-UHFFFAOYSA-N 437.668 4.663 10 50 IJCA O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc(Cl)ccc1O 2454567 YQWFKYYRDBSGCV-XNTDXEJSSA-N 438.983 4.727 10 50 IJCA Cc1ccccc1N1C(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N(c2ccccc2C)C1=O 977714 DNLMOJMZTDXRHS-UHFFFAOYSA-N 439.515 4.953 10 50 IJCA O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1c1ccc(F)cc1 2832636 AMCHKGJUJGJDOW-NTEUORMPSA-N 441.290 4.836 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3=C(C)C)[C@H]2C(=O)O)sc2c1CCCCC2 239235666 WLTDVBVMEOWHQV-ILRDRHFLSA-N 445.581 4.825 10 50 IJCA COc1cccc([C@@H]2Nc3c(C(=O)O)cc(Br)cc3[C@H]3C=CC[C@@H]32)c1OC 36057483 FVVYCRYJKIXAPC-ZJNRKIDTSA-N 430.298 4.991 10 50 IJCA COc1ccc(/C=C/C(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc1 17095949 IJMYKKUHENZLAV-CXUHLZMHSA-N 428.532 4.636 10 50 IJCA Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 8714024 QGCWDBKKBREGMC-AQTBWJFISA-N 441.534 4.523 10 50 IJCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCc4ccccc4C3)CC2)c1 11787277 YAKOFYSABDWONA-UHFFFAOYSA-N 441.575 4.975 10 50 IJCA CN(C)c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 9019306 JMMDAFZLKZJYIL-QHCPKHFHSA-N 439.968 4.946 10 50 IJCA Cc1ccc(N2C(=O)N=C(O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1C 33315623 HEHOUWPJYCTCCK-MOSHPQCFSA-N 430.420 4.509 10 50 IJCA O=C1c2ccccc2C(=O)c2c1ccc(C(=O)Nc1ccc(Cl)c(Cl)c1)c2[N+](=O)[O-] 12377237 LBUUYUNHPGJDEE-UHFFFAOYSA-N 441.226 4.929 10 50 IJCA CCc1ccc(OCCCOc2cccc(/C=C3/C(=N)N4C=CSC4=NC3=O)c2)cc1 16192793 JJXPMYRAOKXEDI-XTWWCNPXSA-N 433.533 4.874 10 50 IJCA CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1 9311345 OXSCLINYQUQDIN-UYRXBGFRSA-N 445.431 4.645 10 50 IJCA COc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccco1 1455266 VVGINANEOKGBEW-WOJGMQOQSA-N 441.486 4.502 10 50 IJCA CCCCCCN1C(=O)/C(=C2\SC(=S)N(C)C2=O)c2cc(Br)ccc21 16731851 WOXQJURSWQTXQN-PFONDFGASA-N 439.400 4.577 10 50 IJCA CSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C/c2cccs2)SC1=S 9241681 RTMQQODYMJEKEQ-PTNGSMBKSA-N 445.616 4.751 10 50 IJCA CCOc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1 15723344 SVDFVBJFWZLLGQ-AQTBWJFISA-N 447.403 4.760 10 50 IJCA COc1ccccc1OCCOc1ccc(Cl)cc1/C=C1/SC(=S)N(C)C1=O 13943542 DCGSTHMABJQKGJ-LDADJPATSA-N 435.954 4.637 10 50 IJCA Cc1ccc(C2=NN(C(=O)Cn3nc(C(F)(F)F)cc3C)[C@@H](c3ccccc3O)C2)cc1 653933 NXZKCBWTGRGBDB-LJQANCHMSA-N 442.441 4.602 10 50 IJCA Nc1c(Cl)cc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl 856456 BWQDNNSZFDAFIK-TZWRJOPASA-N 435.310 4.972 10 50 IJCA COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cccc(Cl)c1Cl 1163335 UCMGATASUZZKCY-BOPFTXTBSA-N 432.303 4.875 10 50 IJCA CC(C)N1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S 2688782 YBDZTKQVSPMNBY-ZCXUNETKSA-N 428.966 4.867 10 50 IJCA Cc1cccc(-n2c(C)cc(/C=C3\C(=O)N(Cc4ccco4)C(=S)N=C3O)c2C)c1C 22478501 KOSQEONECIXINJ-NDENLUEZSA-N 433.533 4.971 10 50 IJCA COc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCCC4)c(O)ccc3c2=O)cc1 19789776 OFEGDFLQKILYSR-UHFFFAOYSA-N 435.398 4.914 10 50 IJCA biogenic Cc1cc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C 15659837 OOPIEWKXPZBABX-WQRHYEAKSA-N 437.839 4.586 10 50 IJCA CN(C)c1ccc([C@@H]2CC(c3ccccc3Cl)=NN2S(=O)(=O)c2ccccc2)cc1 408525570 CJQLONOAOOTTQA-QHCPKHFHSA-N 439.968 4.946 10 50 IJCA Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)C(O)=NC2=S)cc1C 8738444 RHIRJISTFRLDJB-CIAFOILYSA-N 430.533 4.778 10 50 IJCA CCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 2668141 SVGYPOIYTBLTHF-HNENSFHCSA-N 426.538 4.744 10 50 IJCA COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 2959972 ZZYYVYVMNCWOAH-LDADJPATSA-N 449.981 4.946 10 50 IJCA Cc1ccc(OCC(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc1C 17097053 PZDNPSCFQNZNRP-UHFFFAOYSA-N 430.548 4.610 10 50 IJCA O=C(O)CN(Cc1cc(Cl)ccc1O)C(=O)OCC1c2ccccc2-c2ccccc21 725241004 REZVAMOMQVTKNB-UHFFFAOYSA-N 437.879 4.881 10 50 IJCA CC(=O)Oc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1 16267629 SNCQXVLYGIRYJD-YBEGLDIGSA-N 434.336 4.780 10 50 IJCA CCc1ccc(OCCOc2c(Cl)cc(/C=C3\SC(=S)NC3=O)cc2OC)cc1 22358337 HFXVSEPUCSQANA-PDGQHHTCSA-N 449.981 4.858 10 50 IJCA Cc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1C 1811594 DCVKRSLTTUOGFO-NXVVXOECSA-N 445.363 4.794 10 50 IJCA O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC(=S)N1Cc1ccco1 2688790 VFDPJBCUFLUEOB-VXPUYCOJSA-N 432.526 4.598 10 50 IJCA CC(=O)Oc1ccc(/C=C2/SC(N(C(C)=O)c3ccccc3C)=NC2=O)cc1Cl 13914323 WTGDICFOIZBLQM-YBFXNURJSA-N 428.897 4.597 10 50 IJCA O=C1/C(=C/c2c[nH]c3ccccc23)C(O)=NC(=S)N1c1ccc(Br)cc1 1206496 BLPFROWCILVEIZ-OQLLNIDSSA-N 426.295 4.602 10 50 IJCA O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1nc2ccccc2s1 8764017 XZZBBBRFVYRPOA-RVDMUPIBSA-N 445.616 4.978 10 50 IJCA O=C(O)COc1ccc(/C=C2\SC(=S)N(CCC3CCCCC3)C2=O)cc1Cl 1146525 HCXFXQKGRPTKOS-BOPFTXTBSA-N 439.986 4.975 10 50 IJCA CCCCN(CCCC)CCNc1ccc(/N=N/c2c[nH]c(=O)[nH]c2=O)c2ccccc12 71767014 BESKSKWDCREGNA-ZQHSETAFSA-N 436.560 4.946 10 50 IJCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 22358256 KTARCLURIDYOMG-JCMHNJIXSA-N 444.462 4.634 10 50 IJCA O=C1Nc2ccc(Br)cc2/C1=C1\C(=O)N(Cc2ccccc2)c2ccccc21 32665405 SWZUARMHEMRHGN-QZQOTICOSA-N 431.289 4.859 10 50 IJCA Cc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1C 263619085 WVAJQFQUROJYCT-UHFFFAOYSA-N 430.957 4.736 10 50 IJCA COc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1 17045034 ZDZJDRCPSRMRIC-UNOMPAQXSA-N 447.403 4.679 10 50 IJCA CCN(CC)c1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(O)c1 1167628 PVPUHJADUOWRBY-NDENLUEZSA-N 428.579 4.648 10 50 IJCA Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1 408647021 RATYYHSVOJWASE-UHFFFAOYSA-N 441.325 4.961 10 50 IJCA Cn1c(CSc2ncc(-c3ccccc3)n2C[C@H]2CCCO2)nnc1-c1ccccc1 760312331 ULRHFLHITAQGAI-HXUWFJFHSA-N 431.565 4.817 10 50 IJCA CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1c(C)nn(-c2ccc(Cl)cc2)c1O 1857524935 RQWPOQSYOJOYLX-UHFFFAOYSA-N 427.291 4.999 10 50 IJCA COc1cccc(C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc23)c1 15821732 PKSIKHBJVYBDEX-XMMPIXPASA-N 428.444 4.982 10 50 IJCA CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl 1155077 NGDAMMOUBBFTKW-LZNAANCOSA-N 426.900 4.801 10 50 IJCA O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1 793993 ZERAQHWOQSYHGE-UHFFFAOYSA-N 430.338 4.568 10 50 IJCA Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O 299861658 LUGQBJDYUPNAQQ-UHFFFAOYSA-N 440.499 4.584 10 50 IJCA COC(=O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@@H]1CC=C[C@@H]21 13389239 YOIPCGLGFSOBCT-SCLGINMFSA-N 428.282 4.791 10 50 IJCA CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc1Cl 1160703 WKYOADGFRDMZIU-QAEAHILHSA-N 442.968 4.965 10 50 IJCA O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S 1452592 RIPDHZYJCDNKQN-RGEXLXHISA-N 449.557 4.605 10 50 IJCA CN(C)c1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1 101081076 UPTSLJFZMCAAPQ-PRSOWQFUSA-N 436.555 4.928 10 50 IJCA COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C 16225663 AFHDAYSQBMTACC-QRVIBDJDSA-N 445.494 4.501 10 50 IJCA O=C(NN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=S)c1ccccc1O 1210291 PBAYWIFVQBZAFS-AUWJEWJLSA-N 425.318 4.881 10 50 IJCA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCCC4)cc3)C2=O)cc1C 6432339 YAWJRKHQTNARFY-KGENOOAVSA-N 435.549 4.579 10 50 IJCA O=c1c(-c2ccccc2Cl)c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc12 19791515 ADJJEQLHBFTACL-UHFFFAOYSA-N 439.817 4.670 10 50 IJCA biogenic CCCCc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)s1 1806887 VEPUYJTWNUTUOJ-SQFISAMPSA-N 446.623 4.501 10 50 IJCA CCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)N(C(C)=O)c1ccccc1-2 2978132 GEAMJMVZDUFZKN-QHCPKHFHSA-N 449.580 4.941 10 50 IJCA CCOc1cccc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1O 20909117 XJKHKNPRUMUPLT-FQEVSTJZSA-N 438.597 4.591 10 50 IJCA O=C1/C(=C/c2cnn(-c3ccccc3)c2)C(O)=NC(=S)N1c1cccc(C(F)(F)F)c1 1132184 YMBISPOZQZCXQC-RQZCQDPDSA-N 442.422 4.563 10 50 IJCA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3cc(Cl)ccc3O)C2)cc(OC)c1 12595055 XRMQLAZMHZQMNR-INIZCTEOSA-N 432.948 4.694 10 50 IJCA CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(CN2CCCC[C@H]2C)c1O 9075319 SPTAAUCMDXSGHU-MRXNPFEDSA-N 435.520 4.874 10 50 IJCA O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1 16677482 VEDVWEPQEGSNAP-AUWJEWJLSA-N 426.397 4.725 10 50 IJCA CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 5157033 JLTGEHTYNHUIRG-IEUSDUHPSA-N 435.612 4.840 10 50 IJCA CCCCOc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 13590640 FLXLUQZBQCTJCE-XNTDXEJSSA-N 435.307 4.642 10 50 IJCA Cc1ccc(COc2cccc(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)c2)cc1 32694340 AUVXTBQXMMMOHW-CPNJWEJPSA-N 427.547 4.640 10 50 IJCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 16156248 ZWUNLHAMQQZBOA-HAHDFKILSA-N 429.451 4.649 10 50 IJCA CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2)cc1 16247507 MDSONVLEFKVVKU-HAVVHWLPSA-N 440.499 4.665 10 50 IJCA O=C1/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1 1187660 IYSMXLJBJZZJJI-DHDCSXOGSA-N 435.324 4.759 10 50 IJCA CCCCN1C(=O)/C(=C2/C(=O)N(CCC)c3ccc(Br)cc32)SC1=S 16732212 ZBXHXPFXMGBONW-PFONDFGASA-N 439.400 4.577 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 239439306 ZSQKXDMCMBONPL-LGEZUQEUSA-N 447.597 4.761 10 50 IJCA O=C(O)CN1[C@@H](c2ccccc2O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 6473966 FQKAXELYARETAI-YADHBBJMSA-N 439.309 4.755 10 50 IJCA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCC[C@H]2C)c1O 8816928 AXUDSCZCBZMENI-MRXNPFEDSA-N 431.536 4.989 10 50 IJCA biogenic COc1ccc2c3c(n(-c4cnc5ccccc5c4)c(=O)c2c1OC)-c1ccccc1C3=O 824764652 WYBDWWBFHNZWSM-UHFFFAOYSA-N 434.451 4.768 10 50 IJCA biogenic CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)cc1 678109 IWNZDTHYJGZOCW-STZFKDTASA-N 444.443 4.628 10 50 IJCA CCN1C(=O)/C(=C\c2ccccc2OCCOCCOc2ccc(C)cc2)SC1=S 15768578 GKFJADSTPBXHMZ-LTGZKZEYSA-N 443.590 4.691 10 50 IJCA CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1 22589675 XDEDWBSZPTVWPY-QGOAFFKASA-N 442.313 4.802 10 50 IJCA O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2cccc(Br)c2)o1 1185275 PFYWRDMNWMLGTL-UHFFFAOYSA-N 425.234 4.891 10 50 IJCA CCOC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc(N(C)C)cc1 25763086 ZLNBCBAEJXUTSZ-ZZYBJKIGSA-N 433.552 4.552 10 50 IJCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 716397 JDQXHMBPXWGODK-DEDYPNTBSA-N 435.936 4.579 10 50 IJCA CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cccc4ccccc34)c2C)C1=O 6378724 JRSMKJQIXCBAAC-FYJGNVAPSA-N 434.517 4.847 10 50 IJCA CCN(CC)c1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccccc2)cc1 11790923 VIJKKUMBEYOIJC-SANMLTNESA-N 433.640 4.884 10 50 IJCA COc1cccc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)c1OCc1ccccc1 33334025 ARFRUENRCVAUGT-PXLXIMEGSA-N 442.471 4.779 10 50 IJCA CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC 1172339 IBLBBFFBCXTDGG-UHFFFAOYSA-N 442.471 4.677 10 50 IJCA COc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(C)cc4)C(=O)N=C3O)o2)c([N+](=O)[O-])c1 15722963 HGOGYWAEMZQSRU-WQRHYEAKSA-N 447.403 4.679 10 50 IJCA CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC1=S 9046500 DYCQAMZWHGPUDS-RIYZIHGNSA-N 439.312 4.838 10 50 IJCA CCOc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3O)SC2=S)cc1 33908243 CEJQTDMDBITKLA-MHWRWJLKSA-N 436.352 4.959 10 50 IJCA COc1cccc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc3sc(C)nc3c2)c1O 11911050 OINWSMUZHHWJSC-GOSISDBHSA-N 437.565 4.560 10 50 IJCA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3cc(OC)ccc3O)C2)cc1 11933610 QTHDLGHZWHGHEX-FQEVSTJZSA-N 446.547 4.927 10 50 IJCA Cc1ccc(-n2c(C)ccc2C)c(C(=O)NC[C@H](O)COc2cccc(C(F)(F)F)c2)c1 1465905332 KDCWNOFIKFCEAC-IBGZPJMESA-N 446.469 4.591 10 50 IJCA CC1=[N+](C)N(c2ccccc2)C(=O)C1=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 13764060 BAFNTIJAINLLOZ-UHFFFAOYSA-N 439.583 4.686 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 239287399 CRXDHJKXZWBNDQ-LGEZUQEUSA-N 445.581 4.537 10 50 IJCA CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(OCC)c1 1143652 VRCIYTFQDVGTKY-NDENLUEZSA-N 429.563 4.894 10 50 IJCA CCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)N=C2S1 9333908 MHJMYUIDYQTSLW-JLZHIMPBSA-N 429.845 4.537 10 50 IJCA O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2 217683463 HDDVJUMMISFTBQ-LLGFUMIMSA-N 430.426 4.736 10 50 IJCA O=C1/C(=C\c2ccc(N3CCOCC3)cc2)SC(=S)N1c1ccc(F)c(Cl)c1 1123679 MLHYOILKGFTXCT-WOJGMQOQSA-N 434.945 4.722 10 50 IJCA COc1cccc(OCCCOc2ccc(Cl)cc2/C=C2/SC(=S)NC2=O)c1 2882418 WUHBHSKCZHJIJY-WOJGMQOQSA-N 435.954 4.685 10 50 IJCA Cc1sc(NS(=O)(=O)c2ccc(F)cc2Br)nc1-c1ccc(F)cc1 170643643 XSNZUFCEUDUBHT-UHFFFAOYSA-N 445.310 4.960 10 50 IJCA CCCCOc1ccc(/C=C2/SC(N3CCN(c4cccc(C)c4)CC3)=NC2=O)cc1 2313822 LCCPLOHZKRHPHM-PTGBLXJZSA-N 435.593 4.966 10 50 IJCA O=C(O)CN1[C@H](c2ccccc2O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 6473969 FQKAXELYARETAI-FGZHOGPDSA-N 439.309 4.755 10 50 IJCA O=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2cccc3ccccc23)SC1=S 1416023 VVAMWDXTVMNAHS-UDWIEESQSA-N 435.526 4.705 10 50 IJCA COc1ccc([C@H]2CC(=O)Oc3c2c2nc4ccccc4nc2c2ccccc32)cc1CO 217845742 GGHPJKNNUMQAME-LJQANCHMSA-N 436.467 4.878 10 50 IJCA biogenic Cc1cccc(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)C(=O)N(c3cccc(C)c3)C2=O)c1 3129876 ZLJUHWJKPLLVNW-UHFFFAOYSA-N 441.443 4.795 10 50 IJCA CSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)Nc1ccc(Br)cc1-2 683664 IOJYUWOASGRMKU-KRWDZBQOSA-N 444.358 4.592 10 50 IJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)N=C2S1 15837858 WQISOYDPIAJEKI-JTKJEDPUSA-N 437.481 4.973 10 50 IJCA COc1ccccc1NC(=O)CCN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S 11847532 MIGRLCPSTXWCEL-GEZYKDBCSA-N 438.574 4.872 10 50 IJCA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N=C2O)o1 17196777 GOQBXZRZDJIQSE-SFQUDFHCSA-N 449.444 4.535 10 50 IJCA Cc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)n1-c1ccc(Cl)cc1Cl 1133361 SZQDEDQUDRUKPU-GIDUJCDVSA-N 441.361 4.687 10 50 IJCA CCCCN1C(=O)/C(=C2\SC(=S)N(CCC)C2=O)c2cc(Br)ccc21 16731925 NUQCTHKIJFPVBE-PFONDFGASA-N 439.400 4.577 10 50 IJCA O=C(O)c1ccc(Cl)c(-c2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)o2)c1 14257299 DOLGBNSHCVNTMI-VCHYOVAHSA-N 440.814 4.530 10 50 IJCA CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1 22228774 YDXMSQHVOYUYNR-CPNJWEJPSA-N 426.563 4.575 10 50 IJCA O=C1/C(=C\c2ccnn2-c2ccccn2)SC(=S)N1Cc1cccc(C(F)(F)F)c1 1875309738 LHMFXEKSYATHEP-LFIBNONCSA-N 446.479 4.688 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc2c1CC[C@H](C(C)(C)C)C2 239287401 CRXDHJKXZWBNDQ-PUMWCKSCSA-N 445.581 4.537 10 50 IJCA CN(C)c1ccc(CNC(=O)C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 22184744 XSESFAXVYODCDX-UHFFFAOYSA-N 429.347 4.612 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)sc2c1CCCCC2 169619991 WLTDVBVMEOWHQV-SAKMYQHLSA-N 445.581 4.825 10 50 IJCA Cc1ccccc1C1=NN2C(=N)/C(=C/c3cc(Cl)c(O)c(Cl)c3)C(=O)N=C2S1 15837854 QYKZXYURCNJAKO-NBUXHNBQSA-N 431.304 4.675 10 50 IJCA COc1ccc(N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1 655733 RLAFJUODDXXFDT-UHFFFAOYSA-N 438.531 4.510 10 50 IJCA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc1[N+](=O)[O-] 826390 FAJRTUZIKDOXNC-UHFFFAOYSA-N 432.436 4.730 10 50 IJCA CCc1ccc(OCCCOc2ccc(/C=C3/SC(=S)NC3=O)cc2OC)cc1 15857137 JHYDUPGJWNHSED-XSFVSMFZSA-N 429.563 4.594 10 50 IJCA COc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(C)C2=O)cc1 2977394 MCJPXZLGGSVTKO-PDGQHHTCSA-N 435.954 4.637 10 50 IJCA O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21)N1CCOCC1 8740512 PQWMZFKKGXLRIV-BBTUJRGHSA-N 439.353 4.748 10 50 IJCA biogenic COc1cc(Br)cc(/C=C2/SC(Nc3ccccc3Cl)=NC2=O)c1O 16182971 WKRAWGFUKRDPMA-VGOFMYFVSA-N 439.718 4.899 10 50 IJCA CCCCOc1ccccc1/C=C1/SC(N2CCN(c3ccccc3C)CC2)=NC1=O 2311065 GMGNRZUOEVFOGE-PTGBLXJZSA-N 435.593 4.966 10 50 IJCA CC(C)(C)c1cc([C@@H](c2cc3c(cc2O)OCO3)N2CCOCC2)cc(C(C)(C)C)c1O 31771971 XNARHFDDQALZPZ-QHCPKHFHSA-N 441.568 4.843 10 50 IJCA O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S 13343418 GEGZJEMAKPWCJQ-RIYZIHGNSA-N 428.318 4.929 10 50 IJCA O=C1/C(=C\c2cc(Br)ccc2F)SC(=S)N1c1cccc([N+](=O)[O-])c1 13546277 WAXDLRFQFMPUTA-VGOFMYFVSA-N 439.287 4.902 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3=C(C)C)[C@H]2C(=O)O)sc2c1CCCCC2 239235667 WLTDVBVMEOWHQV-STEAMIEHSA-N 445.581 4.825 10 50 IJCA COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1 1162570 UBUWIVVGCAIMOJ-HAHDFKILSA-N 429.472 4.731 10 50 IJCA O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 1175764 DXNVVUNVNKTWDM-LDADJPATSA-N 442.327 4.615 10 50 IJCA O=C1c2ccccc2C(=O)C1(Nc1ccc(I)cc1)c1ccccc1 1187501 JZQDQGDHIQMJDT-UHFFFAOYSA-N 439.252 4.678 10 50 IJCA COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 640850 XZOKBYBJEHKFAE-UDWIEESQSA-N 448.906 4.697 10 50 IJCA O=C1/C(=C\c2ccc(Cl)cc2Cl)SC(=S)N1C(=O)c1cccc([N+](=O)[O-])c1 408822194 IHPWMEXRGGJFAX-VGOFMYFVSA-N 439.301 4.943 10 50 IJCA O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)c1 8765757 AQXLBLUOMOKDDC-UHFFFAOYSA-N 436.445 4.627 10 50 IJCA COc1cccc(C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc23)c1 15821728 PKSIKHBJVYBDEX-DEOSSOPVSA-N 428.444 4.982 10 50 IJCA COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(N(C)C)cc3)C2)c1 170615696 PMPVFSLBJHNNSP-QFIPXVFZSA-N 435.549 4.823 10 50 IJCA Cc1cc(C(=O)N[C@H](c2ccccc2)c2c(O)ccc3ccccc23)c2c(C)nn(C)c2n1 247845780 SDIQHNWDQRZZNZ-RUZDIDTESA-N 436.515 4.963 10 50 IJCA CCOC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(N(C)C)cc1 102279233 ZLNBCBAEJXUTSZ-SGZYIOGWSA-N 433.552 4.552 10 50 IJCA CC(=O)N1CCN(c2ccc(CNC(=O)c3cc(-c4ccccc4)ccc3Cl)cc2)CC1 170604664 GHBWAKZTKQXCMA-UHFFFAOYSA-N 447.966 4.606 10 50 IJCA O=C(COc1ccccc1)N[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12 1169890 CFBFOZIOIWMQQJ-RUZDIDTESA-N 428.444 4.738 10 50 IJCA O=C(/C=C/c1ccc(Br)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O 8432512 IASFBDKJUIFODF-JLHYYAGUSA-N 432.273 4.876 10 50 IJCA CCOc1cc(/C=C2\C(=O)N(c3ccc4ccccc4c3)N=C2C)ccc1OCC(=O)O 15016329 QBTQEHFHCSBNMB-MTJSOVHGSA-N 430.460 4.508 10 50 IJCA COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2C)c1C 14009237 DWCZXGFAGVCRSU-MQXJPVLKSA-N 448.563 4.563 10 50 IJCA O=C1/C(=C/NCc2ccc(F)cc2)C(c2ccccc2)=NN1c1nc2ccccc2s1 100567657 RCSUAGJPKJQJLP-XDJHFCHBSA-N 428.492 4.860 10 50 IJCA COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(O)=NC2=S)cc1 2302247 LMADXHKGRZXCOQ-SFQUDFHCSA-N 449.444 4.535 10 50 IJCA O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1 1176629 LSNWHTDMYCBWSC-GZTJUZNOSA-N 442.855 4.890 10 50 IJCA COc1ccccc1[C@H](NC(=O)C1CCCCC1)c1cc([N+](=O)[O-])c2cccnc2c1O 16225509 SYSRZIFLYNKDGZ-NRFANRHFSA-N 435.480 4.643 10 50 IJCA CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1ccccc1C 2966201 AOPDETDJYAUNFQ-XSFVSMFZSA-N 429.563 4.683 10 50 IJCA CCCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(C(=O)O)cc2)N=C1C 13915017 XTRCZEARULAHHS-LDADJPATSA-N 443.297 4.742 10 50 IJCA CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)C1=O 6378718 OSRBIRBOSKHUBP-UDWIEESQSA-N 426.538 4.817 10 50 IJCA CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 13139044 JLTGEHTYNHUIRG-WYMJOSIYSA-N 435.612 4.840 10 50 IJCA CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OCCCOc1ccccc1C 15857081 MPRJVXGUTWFSPQ-XSFVSMFZSA-N 429.563 4.730 10 50 IJCA COCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S 19833464 VDOSKXGHMQUGMN-HMMYKYKNSA-N 435.574 4.777 10 50 IJCA CCCCOc1ccc(/C=C2/SC(N3CCN(c4ccccc4C)CC3)=NC2=O)cc1 2314162 QWMRPNJDRPBCPE-PTGBLXJZSA-N 435.593 4.966 10 50 IJCA CCOc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)ccc1OC 22109423 HESPMUWNVZIAII-RCCKNPSSSA-N 443.459 4.837 10 50 IJCA CCN1C(=O)/C(=C\c2ccc(-c3ccc(I)cc3)o2)SC1=S 6470595 FENZKTBTKXVYOA-NTEUORMPSA-N 441.315 4.772 10 50 IJCA N=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N=C2SC(COc3ccccc3)=NN12 30904715 VQLYWNIUWOAHKZ-JLFKZYKSSA-N 446.463 4.784 10 50 IJCA Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1[N+](=O)[O-] 4181551 IRSVBKHBPBOYSM-UHFFFAOYSA-N 430.869 4.588 10 50 IJCA COc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C 15800356 XNAUNWSVHNXHHQ-WQRHYEAKSA-N 449.981 4.912 10 50 IJCA O=C1/C(=C\c2cc3c(cc2Br)OCO3)SC(=S)N1Cc1ccccc1 4511031 GMDJNRHUAYGPNT-FRKPEAEDSA-N 434.336 4.579 10 50 IJCA O=C1N=C(O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1Cc1ccco1 15800101 MNKXVHNPZQAWAW-DHDCSXOGSA-N 441.783 4.604 10 50 IJCA COc1ccc(N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1 1776002876 JYAMEULZDBCYBK-UHFFFAOYSA-N 446.576 4.675 10 50 IJCA Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 1183975 PLEAUXRLRMZOFR-YBEGLDIGSA-N 436.480 4.854 10 50 IJCA CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)cc1 1182703 ASRUIQFFCGFIKA-RGEXLXHISA-N 426.563 4.624 10 50 IJCA COc1cccc(/C=C2/SC(=S)NC2=O)c1OCCCOc1cc(C)ccc1C 2878228 XUKWBTKSVGTTRM-CPNJWEJPSA-N 429.563 4.649 10 50 IJCA CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(C)cc3C)c(OC)c2)SC1=S 2977452 XHQFRQUTKGHCAW-STZFKDTASA-N 443.590 4.991 10 50 IJCA O=C(COc1ccccc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12 2981953 RZZOQYINOUFZEI-VWLOTQADSA-N 428.444 4.738 10 50 IJCA O=C1N=C(N2CCCCCC2)S/C1=C1\C(=O)N(Cc2ccc(F)cc2)c2ccccc21 13799689 ZMMNBXMWPPMJDX-MRCUWXFGSA-N 435.524 4.589 10 50 IJCA N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(C3CCCCC3)=NN12 13944002 GPCYKHCHVIFLKK-XKVLWOBQSA-N 448.504 4.844 10 50 IJCA COc1cccc(/C=C2/SC(=S)N(C)C2=O)c1OCCCOc1cc(C)ccc1C 2878597 CSUNIYQUWGCKTL-XSFVSMFZSA-N 443.590 4.991 10 50 IJCA CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCCOc1ccc(C)cc1C 15800480 NFFQAIZFYRZKBH-MOSHPQCFSA-N 429.563 4.649 10 50 IJCA Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=O)N=C2O)o1 16182832 NFWQSKBWNQUKIA-LFIBNONCSA-N 434.379 4.599 10 50 IJCA CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(Br)cc1 8872509 IHHGQOUISHSSAZ-UYRXBGFRSA-N 442.309 4.725 10 50 IJCA CCn1c(/C=C/c2c[nH]c3ccccc23)nc2ccc(I)cc2c1=O 9334454 DXZSOYJAFCJHBL-JXMROGBWSA-N 441.272 4.673 10 50 IJCA COc1ccc([C@H](NC(=O)CCc2ccccc2)c2ccc3cccnc3c2O)cc1OC 801022 ZAAFQAWOULZVHU-VWLOTQADSA-N 442.515 4.796 10 50 IJCA COC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1ccc(C(=O)O)cc1 2178321 RUMVLQZQRDRARF-IDUWFGFVSA-N 432.259 4.569 10 50 IJCA COc1ccc(N2CCN(C(=O)c3nc(-c4ccccc4Cl)sc3C)CC2)cc1 11866083 TZEJHPJILQPIEO-UHFFFAOYSA-N 427.957 4.743 10 50 IJCA O=C1/C(=C\c2ccccc2Cl)SC(=S)N1CCC(=O)N1CCCc2ccccc21 13482517 YLNZNACDUZDMCT-XMHGGMMESA-N 442.993 4.911 10 50 IJCA aggregator CN(C)c1ccc([C@H]2CC(c3ccccc3Cl)=NN2S(=O)(=O)c2ccccc2)cc1 408525569 CJQLONOAOOTTQA-HSZRJFAPSA-N 439.968 4.946 10 50 IJCA O=C(Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O)c1ccc([N+](=O)[O-])cc1Cl 4020452 JJJOAYSJWROKDF-UHFFFAOYSA-N 441.226 4.929 10 50 IJCA CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)ccc4O)CC3)ccc21 19841285 KDSCIMDJGIBZJT-UHFFFAOYSA-N 429.564 4.846 10 50 IJCA COc1ccc(/C=C2/SC(N3CCN(c4cccc5ccccc45)CC3)=NC2=O)cc1 1182693 IPQZXDGDZSFZJQ-HAVVHWLPSA-N 429.545 4.641 10 50 IJCA COCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)SC1=S 1828530 IEVMLZQHVQQOEF-XSFVSMFZSA-N 435.574 4.695 10 50 IJCA COc1ccccc1NCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S 6427368 QWSMVGJKFHYZAO-MHWRWJLKSA-N 435.368 4.729 10 50 IJCA COc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 15800448 ULLBGOIUFVBQNS-WQRHYEAKSA-N 449.981 4.912 10 50 IJCA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3C4=C(C)C)c2C(=O)OC)C1 239229154 UUGNDKWKQVSABA-SHWDVBDTSA-N 445.581 4.681 10 50 IJCA CCc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c2C)cc1 8450653 ZQMNLWWZLHZGKS-HGXBTZLZSA-N 445.470 4.838 10 50 IJCA CN(C)c1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1 101081074 UPTSLJFZMCAAPQ-LFUWJKOASA-N 436.555 4.928 10 50 IJCA COC(=O)C1=C(C)N([C@H](C)c2ccccc2)C(=O)/C1=C\c1cccc(Br)c1 1160941 SLKVWHCVHVPJEC-RMENWYJGSA-N 426.310 4.883 10 50 IJCA CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(CN2CCCC[C@@H]2C)c1O 9075318 SPTAAUCMDXSGHU-INIZCTEOSA-N 435.520 4.874 10 50 IJCA Cc1c(C)c2ccc(O)c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)c2oc1=O 886025173 BLPXUQYFGJKFFY-WXAIXHMISA-N 434.580 4.510 10 50 IJCA COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c1C 16156164 LXSCQEJIDHMDDA-BKUYFWCQSA-N 430.464 4.817 10 50 IJCA Cc1cc(N2C(=S)NC(C)(C)C[C@@]2(C)c2ccc(O)cc2O)ccc1Br 16667659 NQSSGIRYLZCZDC-FQEVSTJZSA-N 435.387 4.947 10 50 IJCA COc1ccc(N2CCN(C(=O)c3ccc4ncn(-c5ccc(Cl)cc5)c4c3)CC2)cc1 1776002833 GQFYFNJOTYEKTD-UHFFFAOYSA-N 446.938 4.650 10 50 IJCA O=C1NC(=S)S/C1=C\c1ccccc1OCCOc1cccc(C(F)(F)F)c1 16193506 FEFLKCMQFZPQEC-YBEGLDIGSA-N 425.453 4.652 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)sc2c1CCCCC2 169619992 WLTDVBVMEOWHQV-LNMJFAINSA-N 445.581 4.825 10 50 IJCA Cc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3)C(=O)N(c3ccccc3)C2=S)cc1C 13563173 HIWQAFNHXBDDNM-PXLXIMEGSA-N 428.513 4.757 10 50 IJCA CCN(CC)c1ccc(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 13713695 DHZKFUXNBBDWOX-NDENLUEZSA-N 426.563 4.663 10 50 IJCA COc1ccc(N2CCC(N3CCC[C@@H](CCC(=O)Nc4ccccc4F)C3)CC2)cc1 39461138 UMOMRCIRNYZQBB-FQEVSTJZSA-N 439.575 4.934 10 50 IJCA CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCCCC2)c1O 16115368 TZOQMSJGYOOZOX-UHFFFAOYSA-N 429.520 4.900 10 50 IJCA COc1ccc(N2CCN(C(=O)c3ccc(COc4ccc5c(c4)CCC5)cc3)CC2)cc1 9557753 AXWAUAWMBMNANS-UHFFFAOYSA-N 442.559 4.725 10 50 IJCA O=C(NC1CCCC1)c1ccc(OC2CCN(Cc3ccccc3O)CC2)c(Cl)c1 12578521 JQQSWBQTCPVJAF-UHFFFAOYSA-N 428.960 4.761 10 50 IJCA Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21 1168775 QDOOIEIYDROOML-HAHDFKILSA-N 435.483 4.664 10 50 IJCA CCOc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O 1786668 FJBMISFCELXADP-YBEGLDIGSA-N 436.352 4.959 10 50 IJCA O=C1N=C(O)/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1c1ccccc1F 8737892 BVCGEJZBGDARKR-ACCUITESSA-N 448.435 4.953 10 50 IJCA Oc1ccccc1CN1CCN(Cc2ccccc2O)C1c1c(O)ccc2ccccc12 19332356 ZWSYTWUZDWRHIQ-UHFFFAOYSA-N 426.516 4.973 10 50 IJCA O=C1/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(F)cc1 2991778 QRBCWLRVHMPRDT-LDADJPATSA-N 425.466 4.930 10 50 IJCA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1cc(Cl)ccc1O)CC2 12158372 TWPNEQSMPPUWEF-RPWUZVMVSA-N 442.987 4.565 10 50 IJCA CCN(CC)c1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1 2874334 JFCVVGAXFXJOAU-JOCHJYFZSA-N 435.553 4.551 10 50 IJCA OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 28643021 NJMYODHXAKYRHW-BLLMUTORSA-N 434.527 4.602 10 50 IJCA world COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)cc1F 1130773 LSWBYFSPXXCFQP-WQRHYEAKSA-N 425.510 4.518 10 50 IJCA O=C(O)CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 13092541 VXJIMNKBGXBACU-LDADJPATSA-N 447.965 4.985 10 50 IJCA CCOC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 102279225 ZLNBCBAEJXUTSZ-ZTUFANDCSA-N 433.552 4.552 10 50 IJCA CCOc1cc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc(Cl)c1O 1166026 DPFMJGRATHCDPS-YVLHZVERSA-N 435.954 4.854 10 50 IJCA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3cc(OC)ccc3O)C2)cc1 11933609 QTHDLGHZWHGHEX-HXUWFJFHSA-N 446.547 4.927 10 50 IJCA CC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 32694371 FCZRPILUJKPSST-AUUUKSDWSA-N 447.965 4.983 10 50 IJCA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 2094218 JXTHBCDGFFAWGG-QHCPKHFHSA-N 449.580 4.941 10 50 IJCA CCN(CC)c1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)cc1 16183160 DDXUDIIFUIRZQD-JLPGSUDCSA-N 442.588 4.711 10 50 IJCA CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 2916119 QRRUQWCNLYEORX-CPNJWEJPSA-N 436.920 4.723 10 50 IJCA COc1ccc(N2C(=O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)SC2=S)cc1 6405211 JIJCXQVXVDNJTH-CPNJWEJPSA-N 437.502 4.800 10 50 IJCA CCc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1 19793031 DSHZUULMCHPHBG-UHFFFAOYSA-N 449.425 4.704 10 50 IJCA CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc(Br)c1O 15684734 DEULKUSFNRNTGK-GDNBJRDFSA-N 436.352 4.959 10 50 IJCA CCCCSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 2094216 JXTHBCDGFFAWGG-HSZRJFAPSA-N 449.580 4.941 10 50 IJCA CCc1ccc(OCCCOc2c(/C=C3/SC(=S)NC3=O)cccc2OC)cc1 2878360 DWFIMFVSDWDFJS-XMHGGMMESA-N 429.563 4.594 10 50 IJCA N=C1S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)N1c1nccs1 8867280 PSYPAVVACJZRSK-RKPSFQJFSA-N 431.882 4.810 10 50 IJCA COc1cccc(/C=C2/SC(=S)N(C)C2=O)c1OCCCOc1ccc(C)c(C)c1 2874126 WJGZJAWYOYVVGI-XSFVSMFZSA-N 443.590 4.991 10 50 IJCA O=C(O)CCCCCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 1805124 ISZWGXLIHWYIEC-SFQUDFHCSA-N 446.506 4.701 10 50 IJCA O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)c1 2971481 RXBGVKDLDKITDY-ATVHPVEESA-N 426.350 4.993 10 50 IJCA CCCCN(CCCC)C[C@@H]1C(=O)N(C(=O)c2ccc(C)cc2)N=C1c1ccccc1O 19863905 KVBFMUCZUOFVSM-QFIPXVFZSA-N 435.568 4.606 10 50 IJCA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 10646120 HFDJOPXLDFENQV-UHFFFAOYSA-N 426.255 4.786 10 50 IJCA CCCCC[C@H](O)/C=C/[C@@H]1c2cc(CCCCC(=O)O)n(-c3ccccc3)c2C[C@H]1O 4217320 CZIIGGQJILPHEU-HCHVXQBBSA-N 425.569 4.773 10 50 IJCA in-man CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc2c1CC[C@@H](C(C)(C)C)C2 100631407 CRXDHJKXZWBNDQ-MIMASFHYSA-N 445.581 4.537 10 50 IJCA CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 8843028 KAISSFWKQPAQLD-NDENLUEZSA-N 431.404 4.668 10 50 IJCA O=C(COc1ccccc1[N+](=O)[O-])N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12 942625 KRSLSKISTKSWFC-VWLOTQADSA-N 428.444 4.738 10 50 IJCA Cc1ccc(OCCOc2ccc(Cl)cc2)c(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1 16225395 IRLRMOGSOFLRHS-CJLVFECKSA-N 448.906 4.568 10 50 IJCA CCOc1ccc(C2=C/C(=C/c3cc(Br)c(OC)cc3OC)C(=O)O2)cc1 1202133 PXJJLXIFIODEOT-DHDCSXOGSA-N 431.282 4.846 10 50 IJCA COC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c2C)c1 9260626 PDGHYDGZEFBMQD-CIAFOILYSA-N 449.894 4.631 10 50 IJCA O=C1N=C(N2CCN(c3cccc4ccccc34)CC2)S/C1=C/c1cccc([N+](=O)[O-])c1 9071497 KIOLNMLJXMPYLK-CJLVFECKSA-N 444.516 4.541 10 50 IJCA COc1ccc(O)c(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1 19229203 NGDQYYIGVCUDOO-QFIPXVFZSA-N 433.508 4.581 10 50 IJCA CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1 979843 VCMXSDXEKZCKMM-UDWIEESQSA-N 441.509 4.686 10 50 IJCA CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCCOc1cc(C)cc(C)c1 22228903 LBKAFSALDBEBRN-MOSHPQCFSA-N 429.563 4.649 10 50 IJCA COc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 1181211 QLWBADZPYAJESM-AQTBWJFISA-N 446.981 4.969 10 50 IJCA Cc1cc(C(=O)NCc2nc(C(C)(C)C)cs2)c(C)n1-c1ccc2c(c1)OCCO2 170621605 XUNPTVOSVICOTC-UHFFFAOYSA-N 425.554 4.549 10 50 IJCA COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCOc1cccc(C)c1C 2874218 DWJQXBNJXBYWOS-KGENOOAVSA-N 443.590 4.991 10 50 IJCA O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Br)c2)o1 2901056 LHNLKPLVQNWGME-BOPFTXTBSA-N 443.684 4.824 10 50 IJCA Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 1150404 IFAQWIDFWBAVOW-ODLFYWEKSA-N 439.518 4.997 10 50 IJCA CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC 1153447 MXKFVVAUJDGKLK-NGWPFTMJSA-N 442.899 4.501 10 50 IJCA CN1CCN(c2ccc(CNC(=O)N3c4ccccc4Sc4ccccc43)cc2)CC1 65363536 YVAHCGLAAMIDBU-UHFFFAOYSA-N 430.577 4.951 10 50 IJCA Cc1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C1/C(=O)N(c2ccc(Cl)cc2)C(=S)N=C1O 16213547 BRHLIYZLRAGMCP-CXUHLZMHSA-N 440.868 4.710 10 50 IJCA CCOc1ccccc1/C=C1/SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O 1182816 SZKRISUKTXRDOR-XSFVSMFZSA-N 427.957 4.531 10 50 IJCA N=C1/C(=C/c2ccc(OCCCOc3ccccc3Cl)cc2)C(=O)N=C2SC=CN12 22310295 IEKVVVMIODQUSC-GETDDEKSSA-N 439.924 4.965 10 50 IJCA Cc1ccc(NC(=S)NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl 12339777 KSJVAYBCXSURMQ-UHFFFAOYSA-N 449.798 4.797 10 50 IJCA in-vitro N=C1/C(=C/c2ccccc2OCCCOc2ccccc2Cl)C(=O)N=C2SC=CN12 16193106 GBIICZHVXJWNJN-PFLWBNNRSA-N 439.924 4.965 10 50 IJCA Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(C(C)(C)C)cc3)C2=O)ccc1Br 1211885 PKLPIRIZQONDCC-SFQUDFHCSA-N 441.325 4.721 10 50 IJCA Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 16156380 NFTICIRNEDXIIJ-HYARGMPZSA-N 446.890 4.894 10 50 IJCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1C1CC1 1015518 KIBHAMIZIAJHAZ-NTEUORMPSA-N 434.348 4.578 10 50 IJCA O=C(O)COc1ccccc1[C@H](Nc1ccccn1)c1cc(Cl)c2cccnc2c1O 8685283 VMEDTSNKTYMQLG-NRFANRHFSA-N 435.867 4.654 10 50 IJCA O=C(O)CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S 32694333 NBOSYINUPJUXCU-GZTJUZNOSA-N 433.938 4.595 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCCCCC2 239235266 VRBIPJVKMDFXNW-LBTBCDHLSA-N 433.570 4.659 10 50 IJCA COc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1O 1136094 MASLKHTWMHYHNX-NVNXTCNLSA-N 441.452 4.834 10 50 IJCA CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 1781788 AROOLTXGDLOMKW-UHFFFAOYSA-N 435.501 4.805 10 50 IJCA COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCCCOc1cc(C)ccc1C 2878650 WIJZXJPWXHAZHE-DEDYPNTBSA-N 429.563 4.649 10 50 IJCA Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 4618357 VAKVZBZFEDRNJB-DJKKODMXSA-N 435.867 4.574 10 50 IJCA N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(c3ccccc3)=NN12 7018019 WTJOAGHHLBJSTO-ZTHFNACSSA-N 443.444 4.522 10 50 IJCA N=C1/C(=C/c2ccccc2OCc2ccccc2)C(=O)N=C2SC(c3ccccc3)=NN12 15800423 XKXNOEPRQJTRDK-ARJKYRGMSA-N 438.512 4.933 10 50 IJCA COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 16188902 AIEMODGXUZLCOA-OCKHKDLRSA-N 443.590 4.648 10 50 IJCA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(N(C)C)cc1 16671682 ZLNBCBAEJXUTSZ-DGOZJYIMSA-N 433.552 4.552 10 50 IJCA N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(c3ccccc3)=NN12 7018028 GILAWEGZRHETSF-ZTHFNACSSA-N 443.444 4.522 10 50 IJCA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CC[C@H](c1ccccc1)C2 15746630 XWRKLBVHUOQXMV-BBWFWOEESA-N 441.549 4.637 10 50 IJCA CCCCOc1ccc(/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1 13535092 UYOGFYOPHHQNPR-PTGBLXJZSA-N 435.593 4.654 10 50 IJCA N=C1/C(=C\c2cn(CCOc3ccccc3Cl)c3ccccc23)C(=O)N=C2SC=NN12 16265712 OOCFOPWIZGKVBK-FNSVQNJISA-N 449.923 4.623 10 50 IJCA CC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 1181341 NJWGNQOTQZYZGW-PDGQHHTCSA-N 444.965 4.773 10 50 IJCA O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 15799389 QFHXRKSDIWGJDO-UHFFFAOYSA-N 438.395 4.883 10 50 IJCA O=C1c2ccccc2C(=O)c2c(NC(=O)c3cccc4c3C(=O)c3ccccc3-4)cccc21 27496395 UUHKEGIGDGEZPH-UHFFFAOYSA-N 429.431 4.926 10 50 IJCA COc1ccc(C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)c2c(O)ccc3ccccc23)cc1 2979542 CCMOXPUDDKHJET-XMMPIXPASA-N 428.444 4.982 10 50 IJCA O=C(COc1ccccc1)N[C@H](c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12 2981954 RZZOQYINOUFZEI-RUZDIDTESA-N 428.444 4.738 10 50 IJCA CCOc1cc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)ccc1OC(C)=O 13389573 GJLVKXMZIAQXSP-MHWRWJLKSA-N 429.266 4.754 10 50 IJCA C[C@H](NCc1ccc(NC(=O)c2ccncc2)cc1)c1cc(Br)ccc1O 756511240 MOJKKLMAXODAFV-AWEZNQCLSA-N 426.314 4.653 10 50 IJCA COc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S 1182970 OKUHSDVSEMZWJS-AQTBWJFISA-N 446.981 4.969 10 50 IJCA Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Sc3nc(C)cc(C)n3)c2)cc1 948876 NAPVDTGICJATMX-UHFFFAOYSA-N 435.958 4.713 10 50 IJCA COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)Nc3cc(C)c(C)cc32)S1 8425623 CLEMIBUGLHUXLH-UHFFFAOYSA-N 435.592 4.584 10 50 IJCA COC(=O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@@H]1CC=C[C@H]21 8926966 YOIPCGLGFSOBCT-YZRASEIHSA-N 428.282 4.791 10 50 IJCA CCOc1cccc(CN(CC)C[C@H]2CCCN(CCc3cccc(OC)c3)C2)c1O 11812771 ZRWDGOQXUOJAHZ-JOCHJYFZSA-N 426.601 4.576 10 50 IJCA Cc1c([C@H](C)NC2CCN(c3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(Cl)cc1 952881216 ZFJUVJBHXUOBAA-INIZCTEOSA-N 438.959 4.882 10 50 IJCA O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2cccc(Br)c2)o1 1215351 BFALLFKMZIWRHO-BOPFTXTBSA-N 443.684 4.824 10 50 IJCA CC(C)C1=NN2C(=N)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)N=C2S1 8739385 WGBIZGWGQDHFJQ-XUTOWMMVSA-N 443.872 4.783 10 50 IJCA CCOC(=O)CCNc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1ccccc1C2=O 4420497 NZMKDYJEQWCXQX-UHFFFAOYSA-N 428.488 4.879 10 50 IJCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1 1218572 JCFBAKRIZVPZRL-UYRXBGFRSA-N 440.590 4.850 10 50 IJCA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc(N(C)C)cc1 16671680 ZLNBCBAEJXUTSZ-AUZKHBMFSA-N 433.552 4.552 10 50 IJCA COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OCc1ccccc1 1162399 IZACBFSGCBGGMK-LZAZYHHXSA-N 441.574 4.654 10 50 IJCA CC[C@H](C1=NN2C(=N)/C(=C\c3ccc(Br)o3)C(=O)N=C2S1)c1ccccc1 13897058 SHXFWSCQKGJCEF-FILFYKKMSA-N 443.326 4.855 10 50 IJCA Cc1ccc2[nH]c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)cc2c1 1128084 OYYDNXCESURZKE-ZDLGFXPLSA-N 426.950 4.891 10 50 IJCA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NCCc1ccccc1 8763444 CFAXLSKZDBSOKL-KNTRCKAVSA-N 444.647 4.869 10 50 IJCA O=C1c2ccccc2C(=O)c2c1ccc(C(=O)Nc1ccc(Cl)cc1Cl)c2[N+](=O)[O-] 12377238 IEDOSCRLXGZVCN-UHFFFAOYSA-N 441.226 4.929 10 50 IJCA Cc1nn(-c2ccccc2)c(O)c1C(c1ccc[nH]1)c1c(C)nn(-c2ccccc2)c1O 2325809672 WENMPYQKDZNBTB-UHFFFAOYSA-N 425.492 4.594 10 50 IJCA COc1ccc(C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc23)cc1 2978811 MPODPTVQPUEVBE-XMMPIXPASA-N 428.444 4.982 10 50 IJCA CC(C)c1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)c1 263618248 RYFNFGLLBWGRQY-UHFFFAOYSA-N 428.529 4.728 10 50 IJCA COc1cccc([C@@H]2Nc3c(C(=O)O)cc(Br)cc3[C@@H]3C=CC[C@@H]32)c1OC 4199905 FVVYCRYJKIXAPC-FHSNZYRGSA-N 430.298 4.991 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 239287400 CRXDHJKXZWBNDQ-OXQIDUKASA-N 445.581 4.537 10 50 IJCA Oc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1O 1168893 QCJPLCFPJBXWOW-OAQYLSRUSA-N 430.489 4.745 10 50 IJCA O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 13092539 IHTPFJBSJOWBMX-GZTJUZNOSA-N 433.938 4.595 10 50 IJCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S 1800611 RBOAQQXBDLTPHZ-HVVQPJKBSA-N 438.357 4.891 10 50 IJCA COC(=O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@H]1CC=C[C@H]21 8926964 YOIPCGLGFSOBCT-RZZGRXHGSA-N 428.282 4.791 10 50 IJCA O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(C(=O)C(=O)c2ccccc2)cc1 1777644 YBMWKPLUMCVBTM-UHFFFAOYSA-N 431.429 4.522 10 50 IJCA CCSc1nnc2c(n1)O[C@H](c1ccc(N(CC)CC)cc1)N(C(C)=O)c1ccccc1-2 2978133 GEAMJMVZDUFZKN-HSZRJFAPSA-N 449.580 4.941 10 50 IJCA CCCCn1c(C)c(C(=O)OCC)c2c(CN3CCCC3)c(O)c(Br)cc21 12411002 SSQCSLXWPZJWTQ-UHFFFAOYSA-N 437.378 4.990 10 50 IJCA O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1cc(Cl)ccc1O 1186188 JMCGWYTVASJIND-VIZOYTHASA-N 439.345 4.539 10 50 IJCA CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc1 1180387 SGTCGIPUSZNWRO-GZTJUZNOSA-N 439.587 4.699 10 50 IJCA CSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)Nc1ccc(Br)cc1-2 683665 IOJYUWOASGRMKU-QGZVFWFLSA-N 444.358 4.592 10 50 IJCA CC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1 1053945 QPBIGMGYPHHOGQ-UHFFFAOYSA-N 427.298 4.882 10 50 IJCA CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1cnn(-c2ccc(C)c(C)c2)c1 8752791 ILMULYUJJINOJQ-OCKHKDLRSA-N 434.883 4.647 10 50 IJCA O=C(O)CCCN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S 1476406 PQZAUPJDUAIPNR-LDADJPATSA-N 447.965 4.985 10 50 IJCA COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCOc1ccc(C)c(C)c1 2878450 PFLQAVZICCKRRM-KGENOOAVSA-N 443.590 4.991 10 50 IJCA Cc1csc(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)n1 9472089 VZSQMHKFKGQYIF-GXDHUFHOSA-N 437.637 4.913 10 50 IJCA CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1 16676166 AUSITNIKNSDZLJ-LFIBNONCSA-N 448.375 4.671 10 50 IJCA C[C@H](NC(=O)N(Cc1ccco1)Cc1cccs1)c1ccc(N2CCOCC2)cc1 920869508 QCZXTMHBTNWUOW-SFHVURJKSA-N 425.554 4.651 10 50 IJCA O=C(C1=CN(c2cccc(Cl)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCCCC1 263619609 ZNZNKAYOAXKATF-UHFFFAOYSA-N 437.348 4.773 10 50 IJCA CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc1Cl 3463242 WKYOADGFRDMZIU-VUVCFOEZSA-N 442.968 4.965 10 50 IJCA Cc1cccc(C)c1-n1nnnc1CSc1ncc(-c2ccccc2)n1CC(F)(F)F 109624434 XSBXXXLZZWCJRR-UHFFFAOYSA-N 444.486 4.997 10 50 IJCA Cc1cc(N2CCCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2Cl)C1=O 1151571 VJLWOUUSNKLGRQ-GZTJUZNOSA-N 444.318 4.568 10 50 IJCA COc1cc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc(OC)c1OC 18190454 GLZASMPNEJWGLZ-JOCHJYFZSA-N 431.492 4.871 10 50 IJCA O=C(O)CCCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S 32694339 OYQACIRPZHCDFO-LDADJPATSA-N 447.965 4.985 10 50 IJCA O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 15798964 OPKWXWIBCQQLQL-UHFFFAOYSA-N 438.395 4.883 10 50 IJCA CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1Cl 1163980 OZEYBNDGKWKXOM-LZNAANCOSA-N 442.968 4.965 10 50 IJCA Cc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1cccnc1 8689987 KVYQGOLKVLYRGT-YBFXNURJSA-N 436.518 4.803 10 50 IJCA CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C)c3ccccc32)S1 3878846 PDAYAPPMXVVSAQ-UHFFFAOYSA-N 449.619 4.771 10 50 IJCA COc1ccc(N2C(=O)/C(=C\c3cccc(OC(=O)c4ccco4)c3)SC2=S)cc1 6645268 POIKSXABNNNCCL-CPNJWEJPSA-N 437.498 4.913 10 50 IJCA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)NC(=O)N=C2O)cc1 8914501 JYBGWTOGFIYFET-UHFFFAOYSA-N 444.491 4.554 10 50 IJCA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)C1 239203288 SBSDHMDWIGXSBG-ZCHQSPEWSA-N 433.570 4.514 10 50 IJCA O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S 26771452 VWXBSOHZORYZQU-GZTJUZNOSA-N 433.938 4.595 10 50 IJCA Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)cc1C 1153544 XETVCRMIEMVFSH-WOJGMQOQSA-N 437.839 4.586 10 50 IJCA O=C1/C(=C/c2cccs2)SC(=S)N1CCCC(=O)N1CCCc2ccccc21 1218243 QSUKPSXQLXEAKX-JXAWBTAJSA-N 428.604 4.709 10 50 IJCA CCc1ccc(OCCCOc2c(/C=C3/SC(=S)N(C)C3=O)cccc2OC)cc1 15857122 IXUAGQOUWJTOIV-HMMYKYKNSA-N 443.590 4.937 10 50 IJCA COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCOc1cc(C)cc(C)c1 15857059 OPRYXADAYKWCHT-KGENOOAVSA-N 443.590 4.991 10 50 IJCA COc1ccccc1N1C(=O)/C(=C\C=C\c2ccccc2)C(=O)N(c2ccccc2)C1=S 22781696 YHUWIRJGTSQDEW-AEWULRIBSA-N 440.524 5.000 10 50 IJCA CCCn1cc(NC(=O)c2cc(C)n(-c3ccccc3Br)c2C)ccc1=O 919845115 MDDGPUINOGEVEA-UHFFFAOYSA-N 428.330 4.681 10 50 IJCA Cc1cccc(OCC2=NN3C(=N)/C(=C\c4ccc(-c5ccccc5)o4)C(=O)N=C3S2)c1 16265929 FIYAEKVVTIIDOI-GNMKNICSSA-N 442.500 4.953 10 50 IJCA N=C1/C(=C/c2ccc(Br)o2)C(=O)N=C2SC(SCc3ccccc3)=NN12 1095222 NWCLRVLWZNFJFF-GHZHVEGCSA-N 447.339 4.552 10 50 IJCA CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OCC)c(OC)c3)SC2=S)cc1 1150369 HXWUBUXKTIKLKV-UYRXBGFRSA-N 443.546 4.676 10 50 IJCA COc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1Br 1166859 SVGHABMTNCREGU-ATVHPVEESA-N 434.380 4.902 10 50 IJCA COc1ccc(CN[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cccn1 12297499 SFDIBBSIRICWBQ-DEOSSOPVSA-N 441.579 4.910 10 50 IJCA O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21)N1CCOCC1 101789138 PQWMZFKKGXLRIV-LVCYWYKZSA-N 439.353 4.748 10 50 IJCA biogenic O=C(O)COc1ccccc1[C@H](Nc1cccnc1)c1cc(Cl)c2cccnc2c1O 6457189 SWHHACCWYGBABA-NRFANRHFSA-N 435.867 4.654 10 50 IJCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@H](C)c3nccs3)CC2)c1 14984084 DVGBQGZXSWICJX-QGZVFWFLSA-N 436.581 4.724 10 50 IJCA COc1ccc(-n2c(C)cc(/C=C3\C(=O)N(c4ccccc4)N=C3C)c2C)c([N+](=O)[O-])c1 22276400 XEUCZZVKBLJNGD-BKUYFWCQSA-N 430.464 4.817 10 50 IJCA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1 657193 HNEKPSVKTUSSRZ-UHFFFAOYSA-N 429.567 4.867 10 50 IJCA CCCN1C(=O)/C(=C/c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)SC1=S 1143028 DHFPHGAEDCLYMQ-KOAZRBSPSA-N 439.558 4.925 10 50 IJCA Cc1ccc(N2C(=O)N=C(O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1C 1121862 YHGVXMJYNWZEII-DEDYPNTBSA-N 430.420 4.509 10 50 IJCA Cc1cccc(OCCCOc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(C)C2=O)c1 2844027 AFPFXSXLNQOUKR-CPNJWEJPSA-N 444.534 4.582 10 50 IJCA COc1cccc(C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(O)ccc3ccccc23)c1 1169210 MPALDTBORCFTCJ-DEOSSOPVSA-N 428.444 4.982 10 50 IJCA COc1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(C)cc34)CC2)cc1 17102327 BOIVAANKIUGVRH-UHFFFAOYSA-N 438.531 4.576 10 50 IJCA COc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OC[C@@H](C)COc1ccccc1 2856385 SKPPWZMHSUYYSZ-SGPNVBEDSA-N 449.981 4.931 10 50 IJCA COc1cccc(/C=C2/SC(=S)NC2=O)c1OCCCOc1cc(C)cc(C)c1 2874076 KWUKXSZLGOCHGD-CPNJWEJPSA-N 429.563 4.649 10 50 IJCA CCC(=S)/C=C1\Sc2cc(OC)c3ccsc3c2N1CCCS(=O)(=O)O 13574268 MCUSHSFDXZTKOD-DHDCSXOGSA-N 429.610 4.721 10 50 IJCA CCN1C(=O)/C(=C/c2ccc(OCCOc3cc(C)ccc3C)c(OC)c2)SC1=S 22229045 HVHHKKLAFHVTLH-STZFKDTASA-N 443.590 4.991 10 50 IJCA COc1ccc(CCN2C(=O)/C(=C/c3c(F)cccc3Cl)SC2=S)cc1OC 1087690 QSZJAKVZUNODTQ-WQRHYEAKSA-N 437.945 4.940 10 50 IJCA CC[C@@H](C)Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2cccc(Cl)c2C)C1=O 1131410 AEZMDQRSHKVWCS-MLDYKZIASA-N 428.941 4.657 10 50 IJCA CCN1C(=O)/C(=C\c2ccc(OCCCOc3cccc(OC)c3)cc2)SC1=S 6470573 HNZGFLIDEYBBPN-XSFVSMFZSA-N 429.563 4.764 10 50 IJCA O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1 1161809 GZLFLIDEBMNGEG-LDADJPATSA-N 438.892 4.746 10 50 IJCA N=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(c3ccco3)=NN12 16193450 HOLAMPJJXISLAT-NWSLSDTJSA-N 446.463 4.665 10 50 IJCA Cc1cccc(C2=NN3C(=N)/C(=C\c4cc(Cl)c(O)c(Cl)c4)C(=O)N=C3S2)c1 16193476 XZSCFDZXGBABPK-HTHQTCOQSA-N 431.304 4.675 10 50 IJCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCc3ccc(C)cc3)C2=O)cc1 16212538 NQOPDRWUFLTGMG-KQWNVCNZSA-N 440.499 4.803 10 50 IJCA O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(OC(F)(F)F)cc2)o1 1444508 OEAXWIUFYPJSIT-SFQUDFHCSA-N 442.349 4.512 10 50 IJCA Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)o1 9233796 DBXNRMKMCHSRRI-ODLFYWEKSA-N 438.530 4.909 10 50 IJCA COc1cccc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)c1 1183436 DYZJQSRCGHEDCE-CPNJWEJPSA-N 426.563 4.624 10 50 IJCA O=C(Nc1cccc(N2CCC(NC3CCOCC3)CC2)c1)c1cccc(C(F)(F)F)c1 12133697 ZONWDKFSPOKNPN-UHFFFAOYSA-N 447.501 4.695 10 50 IJCA O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(F)(F)F)c1 13799050 UVACUEQNLVXGHS-GXDHUFHOSA-N 442.509 4.997 10 50 IJCA CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 8780880 JCTVUDASHGXKBS-UNOMPAQXSA-N 445.431 4.976 10 50 IJCA Cc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1 8452945 SQRDUYLBUVTAIU-VHARHKTESA-N 448.548 4.728 10 50 IJCA Cc1cccc(Cn2cc(/C=C3\C(=O)NC(=O)N(c4ccccc4C)C3=O)c3ccccc32)c1 1161607 ACFOULJHDBVAGU-HZHRSRAPSA-N 449.510 4.973 10 50 IJCA COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)SC1=S 2953670 DMPPYHJEYJCRNM-WQRHYEAKSA-N 437.945 4.906 10 50 IJCA Cc1[nH]c2ccccc2c1/C=C1/C(=N)N2C(SCc3ccccc3)=NSC2=NC1=O 13750326 CXLSLQDFGRNNIL-MQIWZSEOSA-N 431.546 4.986 10 50 IJCA O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1 15799961 MWIHTMWFYCLZNE-ZROIWOOFSA-N 431.231 4.508 10 50 IJCA COc1cc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc(OC)c1OC 18190456 GLZASMPNEJWGLZ-QFIPXVFZSA-N 431.492 4.871 10 50 IJCA COc1cccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1O 12308620 DAGAVIDSVGJBFC-OAQYLSRUSA-N 433.508 4.581 10 50 IJCA CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccccc2)cc1 5157031 JLTGEHTYNHUIRG-OIKPOIBNSA-N 435.612 4.840 10 50 IJCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC(=O)O)nc1-c1cc2ccccc2o1 9581147 HWMIAHSADQSGDC-MOSHPQCFSA-N 440.459 4.577 10 50 IJCA COc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S 1181503 OGUBFOGHNMHPGL-RGEXLXHISA-N 426.563 4.624 10 50 IJCA COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCCCOc1cc(C)cc(C)c1 2874087 NMOXAMSYXQYDLH-DEDYPNTBSA-N 429.563 4.649 10 50 IJCA O=C(O)c1cc2ccccc2c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O 3861030 MVQBFZXBLLMXGS-GHVJWSGMSA-N 438.417 4.765 10 50 IJCA Cc1cccc(Cn2cc(/C=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)c1 16193442 GHTZCVUOHVVIIZ-BUVRLJJBSA-N 449.510 4.660 10 50 IJCA O=C(O)CCCCCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S 2381888 MOEAXKBUCKZZJK-SFQUDFHCSA-N 446.506 4.701 10 50 IJCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S 1800614 RBOAQQXBDLTPHZ-AVIKPIRVSA-N 438.357 4.891 10 50 IJCA N=C1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(c3ccccc3)=NN12 15800622 HMNWUZRSBNSSLY-HTWVIFJXSA-N 438.512 4.933 10 50 IJCA Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)o2)cc1 15822951 MCIXODMMNYJSSK-KLMXXLHHSA-N 436.440 4.921 10 50 IJCA COc1ccc(N2CCN(CC(=O)N3c4ccccc4Sc4ccccc43)CC2)cc1 54172793 QBPHXDZERJABFE-UHFFFAOYSA-N 431.561 4.647 10 50 IJCA Cc1nn(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(O)c1/N=N\c1ccccc1 101147767 YMXFMCLSMMNPAB-VXPUYCOJSA-N 427.269 4.855 10 50 IJCA COC(=O)Cn1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 2993574 ODTDYOLJOWFVQL-VCHYOVAHSA-N 442.949 4.874 10 50 IJCA CCOC(=O)COc1ccccc1/C=C1\SC(=S)N(CCC2CCCCC2)C1=O 9296087 HKYUCNURVVPFFP-RGEXLXHISA-N 433.595 4.800 10 50 IJCA O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 1178104 KYDZEQVUYYPBMN-LDADJPATSA-N 442.327 4.615 10 50 IJCA CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 13838357 HEKJYZZSCQBJGB-XDHOZWIPSA-N 445.431 4.976 10 50 IJCA in-vitro CCC1=NN2C(=N)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)C(=O)N=C2S1 8837890 PHLACJXOOVIXIB-RQUXIJKASA-N 431.496 4.858 10 50 IJCA O=C1/C(=C\c2cc3c(cc2Br)OCO3)SC(=S)N1c1ccc(F)cc1 8867620 FIYRUBYAMIIVTH-GIDUJCDVSA-N 438.299 4.723 10 50 IJCA COc1cccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1OCc1ccc([N+](=O)[O-])cc1 100319622 NYSOXCBFONKQLW-PXLXIMEGSA-N 443.459 4.989 10 50 IJCA C/C(=C1/SC(=S)N(c2cccc(C(=O)O)c2)C1=O)c1cccc(Br)c1 2700343 LVRDGPKVTWCQLS-GDNBJRDFSA-N 434.336 4.943 10 50 IJCA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccc(N(C)C)cc3)C2=O)cc1C 6432327 RBMUAVZMRAMQLF-FZTLNYMGSA-N 435.549 4.601 10 50 IJCA O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 15800131 ODNFXBYEPPCGEM-DHDCSXOGSA-N 431.231 4.508 10 50 IJCA COCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S 2946710 JFXNCWMAPIYGGJ-UNOMPAQXSA-N 449.981 4.775 10 50 IJCA COc1cc2c(cc1OC)CN(Cc1c(O)ccc3occ(C(=O)c4ccco4)c13)CC2 253407248 JRFIKCCFQAPGKP-UHFFFAOYSA-N 433.460 4.538 10 50 IJCA biogenic Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1 8990085 MFTMURDZHULGMW-BKUYFWCQSA-N 433.895 4.722 10 50 IJCA CCCN1C2=S=C(CSc3nc4ccccc4n3CCC)C(=O)N2c2ccccc21 334157808 SOWPMJXJCHRIJU-UHFFFAOYSA-N 436.606 4.808 10 50 IJCA COc1ccc(C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(O)ccc3ccccc23)cc1 2979541 CCMOXPUDDKHJET-DEOSSOPVSA-N 428.444 4.982 10 50 IJCA CCN1C(=O)/C(=C\c2cccc(OCCCOc3ccc(OC)cc3)c2)SC1=S 6470610 CTMIJTRXRUZBQT-HMMYKYKNSA-N 429.563 4.764 10 50 IJCA Cc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1=O 16156479 KOCINMBXELVJJP-KGENOOAVSA-N 446.890 4.894 10 50 IJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCc1ccccc1 1180623 ILSUKWIANZRDED-CYVLTUHYSA-N 445.009 4.680 10 50 IJCA CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)ccc1O 1225764 LQXRFQFBPFCWQO-UHFFFAOYSA-N 444.512 4.539 10 50 IJCA O=C(O)CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S 32694332 XNXVUOIUCNEZEX-GZTJUZNOSA-N 433.938 4.595 10 50 IJCA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC)C1 239121250 JOFPCFCXVBWLKW-RBSFLKMASA-N 435.586 4.905 10 50 IJCA O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1nc2ccccc2s1 1798901 OCCZOTMJPWJRMV-UVTDQMKNSA-N 431.589 4.588 10 50 IJCA Nc1c(Cl)cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl 18270497 BWQDNNSZFDAFIK-ZAYGCWILSA-N 435.310 4.972 10 50 IJCA COc1cccc(O)c1CN1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2)nc1 23580658 QCTZALXUMBFNQX-NRFANRHFSA-N 433.508 4.581 10 50 IJCA COc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc2c1OCO2 1132604 SCALKZHHUDTLKW-VIZOYTHASA-N 439.436 4.849 10 50 IJCA CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(F)cc1 2812771 OZMNMVOXTIPBIH-ZDLGFXPLSA-N 448.903 4.563 10 50 IJCA CCN(CC)C(=O)[C@@H]1CCCN(Cc2cc(-c3cc(C)nc4ccccc34)ccc2O)C1 11786829 RSMJIMWGEFXVSU-OAQYLSRUSA-N 431.580 4.996 10 50 IJCA CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3\SC(N)=NC3=O)cc2OC)cc1 6573940 IBSMUBGYMWLVHM-JTMDUIFQSA-N 426.538 4.596 10 50 IJCA Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 1182728 XMJBBPPNNMAAPA-WOJGMQOQSA-N 446.981 4.974 10 50 IJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccc(O)c1 1182798 ZKDKIZCXJWQZDA-BOPFTXTBSA-N 432.954 4.666 10 50 IJCA COc1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(C)cc34)CC2)cc1 17102325 NRPUQFRYTSCTKZ-UHFFFAOYSA-N 438.531 4.576 10 50 IJCA COc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1 1200955 LVTHTCJJKUQDAE-UNOMPAQXSA-N 447.403 4.679 10 50 IJCA CCOc1cccc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(OC)c(Cl)c2)c1O 14879790 YMWMUQVIJPUZQN-GOSISDBHSA-N 444.959 4.694 10 50 IJCA COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1 1144749 OYAOSFAXSXBSOB-UHFFFAOYSA-N 428.282 4.711 10 50 IJCA Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nc4ccccc4s3)C2=O)cc1 1783872 NDPPYIKXKSFSSA-ATVHPVEESA-N 439.587 4.835 10 50 IJCA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C(=O)O)c2C(=O)OC(C)C)C1 239203287 SBSDHMDWIGXSBG-PUQNWLDYSA-N 433.570 4.514 10 50 IJCA O=c1cc(-c2ccccc2)oc2c(CN3CCCCC3)c(O)c(CN3CCCCC3)c(O)c12 20113084 GALAIDVEZCNHGT-UHFFFAOYSA-N 448.563 4.843 10 50 IJCA biogenic CCOc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC 15822007 YEFVDCLKNNAPJL-NVNXTCNLSA-N 435.307 4.561 10 50 IJCA CCCCOc1ccc(/C=C2/SC(N3CCN(c4ccc(C)cc4)CC3)=NC2=O)cc1 2315521 OZMXXCMPOFYXHH-PTGBLXJZSA-N 435.593 4.966 10 50 IJCA O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)SC1=S 2998187 KLLVSZKCWUHOGK-UDWIEESQSA-N 435.526 4.705 10 50 IJCA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(N(CC)CC)cc1 8453039 KREZUXCDHBGJHE-QHCPKHFHSA-N 449.580 4.941 10 50 IJCA CCOc1ccccc1N1CCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2O)CC1 23250288 SMIZUJASEWBJOW-UHFFFAOYSA-N 432.520 4.509 10 50 IJCA C[C@@H](NCc1ccc(NC(=O)c2ccncc2)cc1)c1cc(Br)ccc1O 756511243 MOJKKLMAXODAFV-CQSZACIVSA-N 426.314 4.653 10 50 IJCA COc1ccc(C=C2C(=O)N(c3cccc(C)c3)C(=O)N(c3cccc(C)c3)C2=O)cc1 2559371 XDXJUUHNJODLNM-UHFFFAOYSA-N 426.472 4.895 10 50 IJCA COc1ccccc1OCCCOc1ccc(Cl)cc1/C=C1/SC(=S)NC1=O 2878665 PEEMLHJMSQDXEL-LDADJPATSA-N 435.954 4.685 10 50 IJCA COc1ccc(CN[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cccn1 12297498 SFDIBBSIRICWBQ-XMMPIXPASA-N 441.579 4.910 10 50 IJCA O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1nc2ccccc2s1 15799902 IHFSOWOVASNCNU-OQLLNIDSSA-N 445.978 4.790 10 50 IJCA COc1ccc(O)c(CN2CCc3ccc(NC(=O)CCc4ccccc4OC)cc3C2)c1 12028823 MUAQUXCBVKQNNB-UHFFFAOYSA-N 446.547 4.539 10 50 IJCA COc1ccc(N/C(C)=C2/C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 100363146 BYWIPJKWNNUQKI-LFIBNONCSA-N 432.427 4.956 10 50 IJCA CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1 1186865 QKPGVFIZIPUVRN-XMHGGMMESA-N 426.563 4.575 10 50 IJCA COc1cc(Br)cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O 23282228 JHGYBGUADRBDKM-UHFFFAOYSA-N 445.279 4.504 10 50 IJCA CC[C@@H](C)N1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)SC1=S 2811811 DPHIHZHGFLQFOF-RMENWYJGSA-N 427.547 4.914 10 50 IJCA COc1ccc([C@@H]2CC(=O)Oc3c2c2nc4ccccc4nc2c2ccccc32)cc1CO 217845669 GGHPJKNNUMQAME-IBGZPJMESA-N 436.467 4.878 10 50 IJCA biogenic COc1ccc(N2CCC(N3CCC[C@H](CCC(=O)Nc4ccccc4F)C3)CC2)cc1 39461137 UMOMRCIRNYZQBB-HXUWFJFHSA-N 439.575 4.934 10 50 IJCA COc1cccc(/C=C2/SC(=S)N(C)C2=O)c1OCCCOc1ccc(C)cc1C 2878463 ZGOCTRUGMRWTFT-XSFVSMFZSA-N 443.590 4.991 10 50 IJCA O=[N+]([O-])c1ccc2c(/N=N/c3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c2c1 4261856 SXYCCJAPZKHOLS-QURGRASLSA-N 439.405 4.975 10 50 IJCA in-vitro C[C@@H](NC(=O)N(Cc1ccco1)Cc1cccs1)c1ccc(N2CCOCC2)cc1 920869506 QCZXTMHBTNWUOW-GOSISDBHSA-N 425.554 4.651 10 50 IJCA CCOc1cccc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(OC)c(Cl)c2)c1O 14879791 YMWMUQVIJPUZQN-SFHVURJKSA-N 444.959 4.694 10 50 IJCA C/C(NCCc1ccccc1)=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F 18085262 LGIFSFAWWHPMTA-GHRIWEEISA-N 430.455 4.668 10 50 IJCA O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(F)(F)F)cc1)N2 217682954 KMFHFGWWJSQPCT-LLGFUMIMSA-N 430.426 4.736 10 50 IJCA COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3C)C(O)=NC2=S)cc1 8741335 AZKOZKZVNFNXQH-KGENOOAVSA-N 431.517 4.774 10 50 IJCA N=C1/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N=C2SC(COc3ccccc3)=NN12 1178197 VMVNLXTZUAPXKV-SDWZUDADSA-N 428.473 4.645 10 50 IJCA CN1/C(=C\C=C2/SC(=S)N(c3ccccc3)C2=O)Sc2ccc([N+](=O)[O-])cc21 3031106 LHMOTYVFTBWSRQ-ZAGBYUSBSA-N 427.532 4.927 10 50 IJCA COc1cccc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)c1O 15080122 NFNOEQQLPUMRGL-RUZDIDTESA-N 438.612 4.602 10 50 IJCA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1O 32694314 KQPRVMIZTHHGIG-GHRIWEEISA-N 432.592 4.854 10 50 IJCA CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(OC)c3)C2=O)cc1 22228669 JZCGKMDUIWESFN-XSFVSMFZSA-N 440.590 4.878 10 50 IJCA COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCO[C@H](c5ccccc5)C4)c23)cc1 218477824 INVCXROTAOKOJH-VWLOTQADSA-N 443.499 4.952 10 50 IJCA Cc1ccc(COc2ccc(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)cc2)cc1 32694341 VTQVNRXPENGWDY-CPNJWEJPSA-N 427.547 4.640 10 50 IJCA CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)c(C)c1 2958105 DSCMOBQUGPLDQS-KGENOOAVSA-N 443.590 4.991 10 50 IJCA Cc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 2988981 XQIRFZJAYBGQNJ-GIDUJCDVSA-N 441.361 4.687 10 50 IJCA O=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CCC(=O)N1CCCc2ccccc21 22288912 GWCWFLQRQMJXAI-CILZVWTGSA-N 434.586 4.814 10 50 IJCA CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226814586 FFNZMDGAQTWRCW-ISJGIBHGSA-N 441.531 4.584 10 50 IJCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 1166644 WEDREYDGIYBDFF-JLPGSUDCSA-N 425.488 4.819 10 50 IJCA COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCCCOc1ccccc1Cl 2878603 RZTOHWFVEFVAIE-LDADJPATSA-N 435.954 4.685 10 50 IJCA N=C1/C(=C/c2ccc(Br)cc2)C(=O)N=C2SC(c3ccccc3Cl)=NN12 4481084 IURPKEMSFAXFRT-NTNBEHHGSA-N 445.729 4.770 10 50 IJCA COc1cccc(/C=C2/SC(=S)NC2=O)c1OCCCOc1ccc(C)c(C)c1 2882379 KUOGDEIEQYCTQW-CPNJWEJPSA-N 429.563 4.649 10 50 IJCA CCc1cccc(C)c1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1C 1153538 LLMKJRBDEAVCTE-HZHRSRAPSA-N 441.531 4.940 10 50 IJCA O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1ccc(F)c(Cl)c1 1198643 UOYDIHSWRIBCSE-SXGWCWSVSA-N 438.908 4.848 10 50 IJCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C)c3C)C2=O)cc1 1218662 UTKNOSRPYKTUEW-UYRXBGFRSA-N 426.563 4.542 10 50 IJCA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3c(O)cccc3OC)C2)cc1 11842481 MEUGRFIGRQJCDH-HXUWFJFHSA-N 446.547 4.927 10 50 IJCA CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(Cl)c1OCc1ccccc1Cl 1175134 KAXLMWADXSNPKV-UHFFFAOYSA-N 435.263 4.561 10 50 IJCA CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 8843030 IBCCWAKXESZMEJ-UNOMPAQXSA-N 431.404 4.668 10 50 IJCA COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(N(C)C)cc3)C2)c1 170615697 PMPVFSLBJHNNSP-JOCHJYFZSA-N 435.549 4.823 10 50 IJCA CCCCC1(CC(=O)N2CCCCC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 9411544 QRMIJGVGSZMHFY-UHFFFAOYSA-N 433.552 4.561 10 50 IJCA O=C(O)CCCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S 32694338 YLCIGTAXKMTGLZ-LDADJPATSA-N 447.965 4.985 10 50 IJCA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1cccc2c1C(=O)c1ccccc1C2=O 100501029 FETWZXOUMJVCKK-MOSHPQCFSA-N 441.874 4.834 10 50 IJCA COc1ccc(O)c(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c1 64058455 HOLOVUPGABUFKF-UHFFFAOYSA-N 434.517 4.778 10 50 IJCA O=C(O)c1cc2ccccc2c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O 252438254 MVQBFZXBLLMXGS-UHFFFAOYSA-N 438.417 4.765 10 50 IJCA Cc1c(C)c2ccc(O)c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c2oc1=O 409413080 BLPXUQYFGJKFFY-VRKOAZSQSA-N 434.580 4.510 10 50 IJCA biogenic Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCc4ccccc43)C2=O)cc1 13810137 LNXXVTNCAMQJGQ-PGMHBOJBSA-N 436.602 4.956 10 50 IJCA CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1 1002972 WADWZPRADAYCDE-PDGQHHTCSA-N 431.535 4.517 10 50 IJCA COCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S 19800481 VEUJGPRZQFBCFA-CPNJWEJPSA-N 439.537 4.526 10 50 IJCA COC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)/C1=C\c1cccc(Br)c1 1160939 SLKVWHCVHVPJEC-QIQQCEGHSA-N 426.310 4.883 10 50 IJCA COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccco1 2055968 PXKGRQKSJSIVJX-CPNJWEJPSA-N 437.498 4.913 10 50 IJCA CCOc1cc2c3c(c1)/C(=C1/C(=O)N(c4ccccc4)N=C1C)C(=O)N3C(C)(C)C=C2C 30783297 GFPXTOXMHUFEMX-DQRAZIAOSA-N 427.504 4.804 10 50 IJCA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C(=O)O)c2C(=O)OC(C)C)C1 239203286 SBSDHMDWIGXSBG-AYMSOESYSA-N 433.570 4.514 10 50 IJCA CCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 3832805 ACRQVQOZHSSRMD-UHFFFAOYSA-N 449.528 4.832 10 50 IJCA COc1ccc(CN2CCc3ccc(NC(=O)CCc4ccccc4OC)cc3C2)c(O)c1 12708173 FNRAOLYQWHMYRT-UHFFFAOYSA-N 446.547 4.539 10 50 IJCA CCN1C(=O)/C(=C\c2cccc(OCCOCCOc3ccc(C)cc3)c2)SC1=S 15768558 INTLIJKXUMDMQM-LTGZKZEYSA-N 443.590 4.691 10 50 IJCA COc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S 1186473 FCOGGEYVKGCVIC-ATVHPVEESA-N 432.954 4.579 10 50 IJCA O=C(O)CCN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S 1454725 JZQFHGSMNZKGQN-GZTJUZNOSA-N 433.938 4.595 10 50 IJCA Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C(O)=NC2=S)c1 16193515 QACCIOUTGAIGRZ-XDHOZWIPSA-N 446.484 4.933 10 50 IJCA O=C(COc1ccccc1)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12 1169889 CFBFOZIOIWMQQJ-VWLOTQADSA-N 428.444 4.738 10 50 IJCA Cc1cc(C(=O)N2CCC(Nc3ccccc3F)CC2)c(C)n1-c1ccc2c(c1)OCCO2 2325736884 FZIFLEVCKFEBKA-UHFFFAOYSA-N 449.526 4.721 10 50 IJCA O=c1c2ccccc2nc(/C=C/c2cn(Cc3ccccc3)c3ccccc23)n1CCCO 6446447 BUZHOEPRVJYIBA-FOCLMDBBSA-N 435.527 4.952 10 50 IJCA COc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccccc2OC)C1=O 1136746 OQPUAYKIWXAMPG-YBEGLDIGSA-N 436.352 4.872 10 50 IJCA CCCOc1ccccc1/C=C1\SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O 16713510 VXZVFVAPWRCTNE-QNGOZBTKSA-N 443.590 4.937 10 50 IJCA O=c1ccc2cc(S(=O)(=O)Nc3nc(-c4cccc5ccccc45)cs3)ccc2[nH]1 751126232 JHZTWKPHQWVVJT-UHFFFAOYSA-N 433.514 4.606 10 50 IJCA CCCN1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C 8836809 SYYWPNCFTAGNOA-UHFFFAOYSA-N 449.619 4.771 10 50 IJCA CCc1cccc2c(/C=C3/C(=O)NC(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)c[nH]c12 16264995 VYRAUPRDDVXJJV-NVNXTCNLSA-N 444.343 4.868 10 50 IJCA CCOc1cc(C)c(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1C(C)C 3005344 MGEOMSKIRNRPFF-FYJGNVAPSA-N 436.577 4.965 10 50 IJCA O=C(Nc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O)c1ccccc1 4410897 SMYVNUCSIRQQNT-UHFFFAOYSA-N 446.462 4.967 10 50 IJCA O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NC12CC3CC(CC(C3)C1)C2 8765636 XVILZYVACIYEDE-GRSHGNNSSA-N 444.597 4.502 10 50 IJCA Cc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C(=O)NC2=S)cc1 9934519 GZJZLUIRNBLDTH-HMAPJEAMSA-N 446.503 4.544 10 50 IJCA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3C4=C(C)C)c2C(=O)OC)C1 239229156 UUGNDKWKQVSABA-ZBERQUOHSA-N 445.581 4.681 10 50 IJCA CCCOc1c(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(Cl)cc1OC 13914350 ABGNAGCPYPQKIX-WOJGMQOQSA-N 428.872 4.642 10 50 IJCA COc1cccc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc3sc(C)nc3c2)c1O 11911051 OINWSMUZHHWJSC-SFHVURJKSA-N 437.565 4.560 10 50 IJCA O=C1c2ccccc2C(=O)c2c1ccc(C(=O)Nc1cc(Cl)cc(Cl)c1)c2[N+](=O)[O-] 12377236 VDHSWNZZYYOWRM-UHFFFAOYSA-N 441.226 4.929 10 50 IJCA CN(Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C[C@@H]1CCCN2CCCC[C@H]12 409413312 HLQNQAXVUKKTSY-GBXCKJPGSA-N 432.564 4.862 10 50 IJCA biogenic COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1Oc1ccc([N+](=O)[O-])cn1 9261240 KQPMQTYISQIACF-UNOMPAQXSA-N 430.420 4.597 10 50 IJCA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)o1 843321 KJTKSYVQLRZGKR-LDADJPATSA-N 447.403 4.679 10 50 IJCA O=C(Oc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1)c1cccs1 1136178 DBIPWADMLAXYER-BOPFTXTBSA-N 427.528 4.962 10 50 IJCA COc1ccc(OC)c(-c2ccc(O)c(CN(C)Cc3nnc(-c4ccccc4)o3)c2)c1 12159858 HZJMFAUVUNEAMY-UHFFFAOYSA-N 431.492 4.758 10 50 IJCA Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1ccccc1 13898117 QSBMXGSNTSEFCU-OEMPCWLZSA-N 425.517 4.762 10 50 IJCA Cc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C2=O)cc1 1213758 SFFZGOOTOGPFSM-LDADJPATSA-N 431.404 4.978 10 50 IJCA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc(N(C)C)cc1 16671676 ZLNBCBAEJXUTSZ-MBCBVZJESA-N 433.552 4.552 10 50 IJCA COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1 2184830 KKPFLMOBHROYCH-UHFFFAOYSA-N 444.559 4.963 10 50 IJCA CCOC(=O)c1c(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)sc2c1CCCC2 15686391 RSLLSIIKDVVSHF-YBEGLDIGSA-N 446.619 4.700 10 50 IJCA Cc1cc(N2C(=S)NC(C)(C)C[C@]2(C)c2ccc(O)cc2O)ccc1Br 16667661 NQSSGIRYLZCZDC-HXUWFJFHSA-N 435.387 4.947 10 50 IJCA CCSc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc2c1C(=O)c1ccccc1C2=O 8856599 CUFSXZMOEOQYBI-UHFFFAOYSA-N 432.457 4.735 10 50 IJCA Cc1ccc(C)c(Oc2c(C(F)(F)F)oc3c(CN4CCOCC4)c(O)ccc3c2=O)c1 19793119 VFDSCEPCEVTQFR-UHFFFAOYSA-N 449.425 4.759 10 50 IJCA COc1ccc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1Br 13800590 ZQRUJQJPZTVFAU-AIPGXAOUSA-N 440.322 4.762 10 50 IJCA N=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(C(F)(F)F)=NN12 13896645 JCEGQKNWKHNHRA-ZCRFMAPOSA-N 448.401 4.586 10 50 IJCA Cc1ccc(N2C(=O)C(=Cc3ccc(O)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1 653757 NSNKXVDQRUQTRM-UHFFFAOYSA-N 428.513 4.757 10 50 IJCA COc1cccc(/C=C2/SC(=S)NC2=O)c1OCCCOc1cccc(C)c1C 2874015 SAGJMVLKVRYJIX-CPNJWEJPSA-N 429.563 4.649 10 50 IJCA CCOc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccc(OC)cc2)cc1 22258151 SYYJGKTUFWWKTG-XQNSMLJCSA-N 443.459 4.837 10 50 IJCA O=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21 3873988 WITKIIIPSSFHST-UHFFFAOYSA-N 429.431 4.981 10 50 IJCA biogenic COc1cc(/C=C2\SC(Nc3ccc(C)c(Cl)c3)=NC2=O)c([N+](=O)[O-])cc1OC 1082773 GJZHVYXXDYXZKP-IDUWFGFVSA-N 433.873 4.656 10 50 IJCA O=C(Nc1cccc(N2CCC(NCc3ccon3)CC2)c1)c1cccc(C(F)(F)F)c1 12245508 FWSMMEADHKSVHQ-UHFFFAOYSA-N 444.457 4.704 10 50 IJCA O=C1NC(=S)S/C1=C\c1ccccc1OCCOc1ccc(Cl)cc1Cl 16212492 DQSGZWHYHAGWKZ-SXGWCWSVSA-N 426.346 4.940 10 50 IJCA CCCC1=NN(c2nc3ccccc3s2)C(=O)/C1=C/NCCCNC1CCCCC1 100163448 LUYNGPPKPWOVKX-FBMGVBCBSA-N 425.602 4.585 10 50 IJCA CN1C[C@@H](C(=O)N[C@H](c2ccccc2)c2c(O)ccc3ccccc23)c2ccccc2C1=O 1875263581 UOZGJTOTEPPDOJ-ZEQKJWHPSA-N 436.511 4.620 10 50 IJCA CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)ccc1OCc1cccc(F)c1 15010751 UHDTYORPAYNKAB-MOSHPQCFSA-N 447.553 4.651 10 50 IJCA CCOc1cc(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1C(C)C 1151096 MCPTXVBFMIPMAH-XDHOZWIPSA-N 426.900 4.837 10 50 IJCA Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc1 1188207 CEYIWWOKLDZSLH-UHFFFAOYSA-N 430.323 4.789 10 50 IJCA CCOc1cccc(CN(CC)C[C@@H]2CCCN(CCc3cccc(OC)c3)C2)c1O 11812769 ZRWDGOQXUOJAHZ-QFIPXVFZSA-N 426.601 4.576 10 50 IJCA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(O)c1 26771441 JHNSPJRUHFAWIW-GHRIWEEISA-N 432.592 4.854 10 50 IJCA OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 29489118 NJMYODHXAKYRHW-DVZOWYKESA-N 434.527 4.602 10 50 IJCA world O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(C(F)(F)F)cc1)N2 217683035 KMFHFGWWJSQPCT-CBGDNZLLSA-N 430.426 4.736 10 50 IJCA CCOc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)O 2121686 JPKLQHJBICCPQZ-RQZCQDPDSA-N 449.937 4.608 10 50 IJCA Cc1ccc(C2=NN(C(=O)Cn3nc(C(F)(F)F)cc3C)[C@H](c3ccccc3O)C2)cc1 653935 NXZKCBWTGRGBDB-IBGZPJMESA-N 442.441 4.602 10 50 IJCA Cc1cccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)c1C 2869808 VRFUQKDMJDAJDV-NXVVXOECSA-N 445.363 4.794 10 50 IJCA CCOc1cc(Br)c(/C=C2/C(=O)N(c3cccc(C)c3)N=C2C)cc1OC 13914680 NEUYHKKFDLISDR-LICLKQGHSA-N 429.314 4.971 10 50 IJCA Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 2975725 LTVUJUOXZLRZOB-UCQKPKSFSA-N 448.954 4.906 10 50 IJCA COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(Br)c1O 16194985 KZMXZLLPDVNSFW-DHDCSXOGSA-N 436.352 4.565 10 50 IJCA CC(C)N1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S 2672174 NUVMFVZMCGYFFL-ZCXUNETKSA-N 428.966 4.867 10 50 IJCA COc1ccc(C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc23)cc1 2978810 MPODPTVQPUEVBE-DEOSSOPVSA-N 428.444 4.982 10 50 IJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccccc4)cc3)C(=O)N=C2S1 15855840 SNDSYQXEZGSKRY-ANPZMJKASA-N 448.548 4.954 10 50 IJCA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1c(C)nn(-c2ccc(Cl)cc2)c1O 1192130 RQWPOQSYOJOYLX-ODLFYWEKSA-N 427.291 4.999 10 50 IJCA O=C1/C(=C\c2cc(Br)ccc2F)SC(=S)N1c1ccc([N+](=O)[O-])cc1 9310388 LBWYLCGRROVMTH-RIYZIHGNSA-N 439.287 4.902 10 50 IJCA CN(C1=NC(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S1)c1ccc(Cl)cc1 15016151 LVEYBLWYSHBMNM-PFONDFGASA-N 448.729 4.532 10 50 IJCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(F)c(Cl)c4)o3)C2=O)cc1 16212619 VFVZJDWYMCUYAE-ATVHPVEESA-N 438.842 4.968 10 50 IJCA O=S(=O)(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(F)cc1Br 170643615 WTNGGYAWVOMTND-UHFFFAOYSA-N 449.273 4.791 10 50 IJCA CN(C)c1ccc(C(=C(Cl)Cl)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 4558583 GLFBOYJVASCRLD-UHFFFAOYSA-N 425.272 4.830 10 50 IJCA COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C 640840 MARBATGQZTXFPV-UDWIEESQSA-N 448.906 4.697 10 50 IJCA CCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1OC 1777297 JMGSXGRHOHFJRZ-WQRHYEAKSA-N 429.519 4.588 10 50 IJCA COc1cccc([C@@H]2Nc3c(C(=O)O)cc(Br)cc3[C@H]3C=CC[C@H]32)c1OC 16447851 FVVYCRYJKIXAPC-VEVIJQCQSA-N 430.298 4.991 10 50 IJCA Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=O)cc1C 6858414 NOSGFBSSLRLKCA-WQRHYEAKSA-N 437.839 4.586 10 50 IJCA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)cc(OC)c1 12595059 XRMQLAZMHZQMNR-MRXNPFEDSA-N 432.948 4.694 10 50 IJCA O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1Cc1ccc2c(c1)OCO2 1159903 DLFNNWVTOZZIHT-PXNMLYILSA-N 434.336 4.579 10 50 IJCA O=C1N=C(O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccco1 9312417 GDLDTMODUGFFIH-YBEGLDIGSA-N 441.237 4.804 10 50 IJCA Cc1nc(-c2cc([C@@H](C)NCc3ccc(N4CCC[C@@H](C(N)=O)C4)cc3)cs2)cs1 765255000 NVTILWLXMVBKJH-CRAIPNDOSA-N 440.638 4.733 10 50 IJCA CCN1C(=O)/C(=C/c2ccc(OC)c(COc3ccc([N+](=O)[O-])c(C)c3)c2)SC1=S 2771991 OIGUANJHOKIWMW-ODLFYWEKSA-N 444.534 4.712 10 50 IJCA CN1C(=O)/C(=C/c2ccc(OCCOc3cccc(C(F)(F)F)c3)cc2)SC1=S 3005365 GVJSNOSCOWPTID-BOPFTXTBSA-N 439.480 4.994 10 50 IJCA Cc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)n1-c1ccccc1 9720773 FIYSTKFJRAUHSI-VHDUERLVSA-N 439.544 4.956 10 50 IJCA O=C(CSc1nc2ccccc2s1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 9849498 HGGHTOJDYPKZLQ-UHFFFAOYSA-N 430.510 4.803 10 50 IJCA CCCCc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)cc1 263615042 AGISJMPMJRNLSZ-UHFFFAOYSA-N 442.556 4.948 10 50 IJCA CCCCOc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)cc1OC 33377509 LYFJKUHGLMYPDL-NBVRZTHBSA-N 437.583 4.720 10 50 IJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1O 1181028 WZFIGQOSCYOQSW-ATVHPVEESA-N 432.954 4.666 10 50 IJCA COC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1 9319927 LGMJVRBRPUZKOS-XNTDXEJSSA-N 434.336 4.642 10 50 IJCA CN1C[C@H](C(=O)N[C@@H](c2ccccc2)c2c(O)ccc3ccccc23)c2ccccc2C1=O 1875263580 UOZGJTOTEPPDOJ-OZXSUGGESA-N 436.511 4.620 10 50 IJCA CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cc(Cl)ccc3C)c2C)C1=O 8916692 CZDWQQXQFZUJSB-GIJQJNRQSA-N 432.929 4.655 10 50 IJCA COc1ccc(-n2cccc2/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=S)N=C2O)cc1 1174503 FNHNVZNDICOTEC-KGENOOAVSA-N 431.517 4.774 10 50 IJCA Cc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1C 19793916 RWRMAYUDBPXOPN-UHFFFAOYSA-N 449.425 4.759 10 50 IJCA COc1ccccc1N1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)SC1=S 1136125 GXSGRVYGNGGPMQ-BOPFTXTBSA-N 449.395 4.930 10 50 IJCA CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Br)c3)c2C)C(C(=O)OC)=C1C 1160646 HVJPPOGVQJQDKV-ODLFYWEKSA-N 443.341 4.549 10 50 IJCA CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)ccc1OCc1ccccc1 15010766 PALWYBNKIAJTQS-ZHZULCJRSA-N 429.563 4.512 10 50 IJCA O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 22228617 GWSNLKFSYGTTAJ-GZTJUZNOSA-N 426.856 4.570 10 50 IJCA O=C1N=C(O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Cl)cc1 2993304 FPFJVOBPCFMWHT-LDADJPATSA-N 436.811 4.546 10 50 IJCA COc1ccc(CCN2C(=O)/C(=C\c3c(F)cccc3Cl)SC2=S)cc1OC 8819065 QSZJAKVZUNODTQ-WOJGMQOQSA-N 437.945 4.940 10 50 IJCA CCN1C(=O)/C(=C\c2ccccc2OCCCOc2cccc(OC)c2)SC1=S 6470656 GKUKFTYAYWYCFP-XSFVSMFZSA-N 429.563 4.764 10 50 IJCA COc1cccc([C@@H]2Nc3c(C(=O)O)cc(Br)cc3[C@@H]3C=CC[C@H]32)c1OC 16447847 FVVYCRYJKIXAPC-SNUQEOBHSA-N 430.298 4.991 10 50 IJCA COc1cccc(C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)c2c(O)ccc3ccccc23)c1 1169211 MPALDTBORCFTCJ-XMMPIXPASA-N 428.444 4.982 10 50 IJCA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cc(OC)ccc3O)CC2)c1 12000059 CFSANIMPSXMYFH-UHFFFAOYSA-N 446.547 4.927 10 50 IJCA O=C(O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccccc1O 38197118 FQKAXELYARETAI-FCHUYYIVSA-N 439.309 4.755 10 50 IJCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C)cc3C)C2=O)cc1 1217769 YGUKYGDQMULRFJ-UYRXBGFRSA-N 426.563 4.542 10 50 IJCA CCN(CC)c1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccccc2)cc1 11790922 VIJKKUMBEYOIJC-AREMUKBSSA-N 433.640 4.884 10 50 IJCA O=C1/C(=C/c2ccccc2Cl)SC(=S)N1CC(=O)N1CCCc2ccccc21 1180408 SIORYBFWPMCVIX-PDGQHHTCSA-N 428.966 4.521 10 50 IJCA CCOc1cc(Br)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c1O 16676126 BVTABLAYQHEZDJ-OQLLNIDSSA-N 436.352 4.959 10 50 IJCA COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)c3ccc(Br)cc3)ccc12 2994299 LVLHWLPOQXRKEG-UHFFFAOYSA-N 439.261 4.979 10 50 IJCA O=C1N=C(O)/C(=C/c2ccc(Br)cc2)C(=O)N1c1cccc(C(F)(F)F)c1 9045571 GGOAEKREPFNFQG-ZSOIEALJSA-N 439.187 4.975 10 50 IJCA CN(C)c1ccc(/C=C/CN2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccccc2)cc1 14991020 BZYMQXMRNZWJHP-UWAOBNACSA-N 431.624 4.617 10 50 IJCA O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 13660701 UAFAIDWCGKMWBB-ZROIWOOFSA-N 431.231 4.508 10 50 IJCA O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21)N1CCOCC1 12660246 PQWMZFKKGXLRIV-DBXWQHBBSA-N 439.353 4.748 10 50 IJCA biogenic CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S 1181515 RFYKZCVNMZOIFG-AQTBWJFISA-N 446.981 4.969 10 50 IJCA CCN(CC)C(=O)[C@H]1CCCN(Cc2cc(-c3cc(C)nc4ccccc34)ccc2O)C1 11786831 RSMJIMWGEFXVSU-NRFANRHFSA-N 431.580 4.996 10 50 IJCA CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OC[C@@H](C)COc1ccccc1 22241893 HQRRYVRPFWBUDR-SLDJAQPHSA-N 429.563 4.668 10 50 IJCA COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCc1ccccc1 1162401 IZACBFSGCBGGMK-PKIWBCANSA-N 441.574 4.654 10 50 IJCA COc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)cc1 1183160 DQJLSEDAKJKAHD-XMHGGMMESA-N 426.563 4.624 10 50 IJCA COc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 8713998 YEXLXHBFFKLAFM-ATVHPVEESA-N 432.954 4.579 10 50 IJCA N=C1/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)C(=O)N=C2SC=CN12 16247617 MDYXJLMFOJRJOK-CSJJXSSWSA-N 444.299 4.989 10 50 IJCA COc1ccc(O)c(CN2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)c1 23338800 IGHFOBLTSHTJFU-MHZLTWQESA-N 445.607 4.751 10 50 IJCA O=C(O)COc1cccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c1 2121689 QOWSIQORRACASI-OVCLIPMQSA-N 439.436 4.575 10 50 IJCA CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OC[C@H](C)COc1ccccc1 22241896 HQRRYVRPFWBUDR-RVZJCZPVSA-N 429.563 4.668 10 50 IJCA O=C1N=C(O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1 1138157 YNMZZAMOCHSLDF-LDADJPATSA-N 436.811 4.546 10 50 IJCA COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)Nc1ccccc1 8453062 GYMDKMPTECUYCK-JCMHNJIXSA-N 441.487 4.519 10 50 IJCA CCN1C(=O)/C(=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 1091722 QHVJTZTZULAXNM-NXVVXOECSA-N 445.363 4.592 10 50 IJCA CC(C)CN(CCNc1ccc(/N=N/c2c[nH]c(=O)[nH]c2=O)c2ccccc12)CC(C)C 71767013 QLYIBNFNDZBQMO-ZQHSETAFSA-N 436.560 4.658 10 50 IJCA COc1cccc(/C=C2/SC(=S)NC2=O)c1OCCCOc1ccccc1Cl 2878607 LQQDFKJEXJVBQO-SFQUDFHCSA-N 435.954 4.685 10 50 IJCA COc1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c1 1179589 AWYIYAAVBPCJDG-PDGQHHTCSA-N 446.981 4.969 10 50 IJCA Cc1ccnc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)c2C)c1 6430586 QIAHCGBAFBEUTC-UDWIEESQSA-N 448.504 4.942 10 50 IJCA CCCCOC(=O)c1cc(-c2ccc(C=C3C(=O)OC(C)(C)OC3=O)o2)ccc1Cl 2820377 CLXQPHISWSTKQX-UHFFFAOYSA-N 432.856 4.776 10 50 IJCA Cc1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])cc1C 15659718 BEVJIZIVAVBQIP-WQRHYEAKSA-N 437.839 4.586 10 50 IJCA COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCOc1ccccc1C 22257349 LHMXFMCYLDRQHH-XSFVSMFZSA-N 429.563 4.683 10 50 IJCA CC[C@H](C)N1C(=O)/C(=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)SC1=S 1164325 KQBJDCVCFROSHS-FHNWIRHTSA-N 442.518 4.814 10 50 IJCA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1 19800517 ZPMLJCGCTUVNQV-CPNJWEJPSA-N 449.557 4.524 10 50 IJCA Cc1cccc(N2C(=O)N=C(O)/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)c1 13785879 CZKCSHNWDVDXLK-XDHOZWIPSA-N 444.403 4.597 10 50 IJCA O=C1N/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 14009900 BEVJUNUVZAXNEF-WQRHYEAKSA-N 434.298 4.826 10 50 IJCA Cc1[nH]c2ccccc2c1/C=C1/C(=O)NC(=S)N(c2cc(Cl)cc(Cl)c2)C1=O 15836735 WDOQPBPTUUBRBZ-SXGWCWSVSA-N 430.316 4.614 10 50 IJCA Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 13939732 JTVGOFVPVXKEFJ-JMIUGGIZSA-N 449.894 4.569 10 50 IJCA O=C1/C(=C/c2cc3c(cc2Br)OCO3)SC(=S)N1CCc1ccccc1 1145579 YFNWCHMOEUKUEY-MFOYZWKCSA-N 448.363 4.622 10 50 IJCA CN1/C(=C/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)C(C)(C)c2ccccc21 4782589 JNKCSQFMRXPTGK-GDAWTGGTSA-N 436.558 4.945 10 50 IJCA CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCCOc1ccc(Cl)c(C)c1 22229027 QQAHHKJUAVZHBH-UNOMPAQXSA-N 449.981 4.994 10 50 IJCA O=C1S/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 1131843 GFQPHUXZXBOLCE-UNOMPAQXSA-N 427.457 4.571 10 50 IJCA COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCCCOc1cccc(C)c1C 2882495 MEISJOBDCRAUPU-DEDYPNTBSA-N 429.563 4.649 10 50 IJCA O=C(O)CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S 26771454 OVYYRYHHJOKZHZ-LDADJPATSA-N 447.965 4.985 10 50 IJCA CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 8713999 YOOBPKFXALNYDH-AQTBWJFISA-N 446.981 4.969 10 50 IJCA CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1F 1147785 ITVRPNZKSCUDIG-ZDLGFXPLSA-N 448.903 4.563 10 50 IJCA COc1c(Cl)cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)cc1Cl 15800484 AXHNQEMYMUPZDP-FQSQMWCKSA-N 431.304 4.669 10 50 IJCA Cc1ccc(OCCOCCOc2ccc(Cl)cc2/C=C2/SC(=S)NC2=O)cc1 2960967 FBIKLGGGDCERBH-CPNJWEJPSA-N 449.981 4.612 10 50 IJCA CCN1C(=O)/C(=C\c2cccc(OCCCOc3cccc(OC)c3)c2)SC1=S 6470614 OTOTXHWNUYAYBR-XSFVSMFZSA-N 429.563 4.764 10 50 IJCA CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nc(C)cs3)C2=O)cc1 13775160 NXJWCTYXTKCTPT-WJDWOHSUSA-N 431.608 4.634 10 50 IJCA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(Cc1ccc(N(C)C)cc1)C2 55036986 GYIXASUYDUBGPI-UHFFFAOYSA-N 448.563 4.840 10 50 IJCA O=C(Nc1cccc2c1C(=O)c1c(NC(=O)c3ccccc3)cccc1C2=O)c1ccccc1 16310911 MHIIKMFLEZGYPH-UHFFFAOYSA-N 446.462 4.967 10 50 IJCA Cc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1ccc(O)cc1 16156318 CMGTUOUHEXERBS-CIAFOILYSA-N 449.488 4.944 10 50 IJCA CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3OC)C2=O)cc1 1168497 GUDKEJLQNOKNMJ-HKWRFOASSA-N 440.590 4.878 10 50 IJCA CCOc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OC(=O)c1cccs1 16247161 MMNITURTNORELE-JYRVWZFOSA-N 425.940 4.508 10 50 IJCA N=C1/C(=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)C(=O)N=C2SC(c3ccco3)=NN12 16212464 ORPOHEUQQOOAED-CODZHWQESA-N 440.843 5.000 10 50 IJCA CCN1C(=O)/C(=C\c2cccc(OCCCOc3ccccc3OC)c2)SC1=S 6470617 MOLHYVXEUDZQRQ-HMMYKYKNSA-N 429.563 4.764 10 50 IJCA COc1ccc2c(c1)c(=O)oc1c(C)c(OCc3cc(OC)c(OC)c(OC)c3)ccc12 11866583 IPNDHBZONHLCAP-UHFFFAOYSA-N 436.460 4.868 10 50 IJCA biogenic Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)N=C2O)cc1C 17044634 YBMHZNCDKVHKCP-UDWIEESQSA-N 445.431 4.651 10 50 IJCA CN(C)/C=C1/C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 671882 GZKPFVAJNXJKKA-RVDMUPIBSA-N 428.970 4.890 10 50 IJCA Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 8714025 XQTGMYAYYBHLRU-AQTBWJFISA-N 441.534 4.523 10 50 IJCA COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccccc1Cl 2977688 AXTZMFSFBTWCGU-PDGQHHTCSA-N 435.954 4.637 10 50 IJCA COc1ccccc1[C@@H](NC(=O)C1CCCCC1)c1cc([N+](=O)[O-])c2cccnc2c1O 16225508 SYSRZIFLYNKDGZ-OAQYLSRUSA-N 435.480 4.643 10 50 IJCA Cc1nc(-c2cc([C@@H](C)NCc3ccc(N4CCC[C@H](C(N)=O)C4)cc3)cs2)cs1 765255002 NVTILWLXMVBKJH-QAPCUYQASA-N 440.638 4.733 10 50 IJCA CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccc(C(=O)OC)cc3)SC2=S)cc1 1209085 QCOSNGJVGLEOGW-RGEXLXHISA-N 426.563 4.725 10 50 IJCA Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)N(Cc3ccccc3)C(=O)N=C2O)o1 2965951 KUQNGQJZAKGXRF-XDHOZWIPSA-N 431.404 4.666 10 50 IJCA COc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)c(OC)c1 1053947 VIRLKKPNLSCYJA-UHFFFAOYSA-N 430.298 4.941 10 50 IJCA COc1cccc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)c1O 15080119 NFNOEQQLPUMRGL-VWLOTQADSA-N 438.612 4.602 10 50 IJCA Cc1ccc(COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2)cc1 22276422 KPNAINMBUBJDKX-IWIPYMOSSA-N 440.499 4.857 10 50 IJCA CCC(=O)Oc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OC 16265951 BLWLXNBJHRLXEX-PGMHBOJBSA-N 426.472 4.845 10 50 IJCA Cc1ccccc1NC(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 1217654 JANKVSXVYMXHHI-YBEGLDIGSA-N 447.379 4.597 10 50 IJCA CCCCOc1ccccc1/C=C1/SC(N2CCN(c3cccc(C)c3)CC2)=NC1=O 2312584 MZDXMHFIVVHDDC-PTGBLXJZSA-N 435.593 4.966 10 50 IJCA CCc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCCc4ccccc43)C2=O)cc1 15987817 IQEUGCAYORRWPO-LTGZKZEYSA-N 436.602 4.820 10 50 IJCA COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCc5ccccc5C4)c23)cc1OC 218074456 UADQLMGWPXCDJX-UHFFFAOYSA-N 443.499 4.945 10 50 IJCA biogenic COc1ccc(OC)c(-c2ccc(O)c(CN3CCN(C/C=C/c4ccccc4)CC3)c2)c1 19810417 CFGFFQDNTBXDKI-RMKNXTFCSA-N 444.575 4.907 10 50 IJCA O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 1185177 WFHRIOPOZXPDDI-UHFFFAOYSA-N 425.780 4.690 10 50 IJCA CCOC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc(N(C)C)cc1 33398732 ZLNBCBAEJXUTSZ-KTTBZFEWSA-N 433.552 4.552 10 50 IJCA CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(OC)cc3)cc2)SC1=S 6470571 JKUCHGWCWSWRRJ-HMMYKYKNSA-N 429.563 4.764 10 50 IJCA COc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OC[C@H](C)COc1ccccc1 13894287 SKPPWZMHSUYYSZ-HVOBPNNYSA-N 449.981 4.931 10 50 IJCA O=C1/C(=C/c2ccc(N3CCCC3)o2)C(O)=NC(=S)N1c1cccc(Cl)c1Cl 1180370 KKRHTXKERKBYCG-ZRDIBKRKSA-N 436.320 4.858 10 50 IJCA CCCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)C(=O)N=C2S1 32640988 HOAPUOPNDAJNED-OMLAYDHKSA-N 436.493 4.543 10 50 IJCA COC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(Br)cc1 1147667 XWYQGCVHSLHRPY-UHFFFAOYSA-N 428.282 4.711 10 50 IJCA c1ccc2c(C[C@@H]3COC[C@@H]3NC3CCN(c4ccc5c(c4)CCC5)CC3)ccnc2c1 1704326009 QUUBNTVLODXKQG-LXFBAYGMSA-N 427.592 4.540 10 50 IJCA O=C1/C(=C/c2ccc(I)o2)SC(=S)N1c1ccc(Cl)cc1 1210459 LZASMOFFLUUQDX-XFFZJAGNSA-N 447.706 4.943 10 50 IJCA O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 22215915 IXJPNVOGVZBOIO-GZTJUZNOSA-N 426.856 4.570 10 50 IJCA COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1O 16194978 QADPNGNORLMZQA-PDGQHHTCSA-N 449.304 4.998 10 50 IJCA CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl 1133527 FBJXYPDPVXJRRY-LZNAANCOSA-N 426.900 4.801 10 50 IJCA O=C(Oc1ccc2c(c1OC(=O)c1ccccc1)C(=O)c1ccccc1C2=O)c1ccccc1 4017310 LPSMBZPPQXBDRL-UHFFFAOYSA-N 448.430 4.900 10 50 IJCA CN(C)c1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 9196102 JMMDAFZLKZJYIL-HSZRJFAPSA-N 439.968 4.946 10 50 IJCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1 657190 DBHQRLUKJNFCPL-DEDYPNTBSA-N 435.936 4.579 10 50 IJCA CC[C@H](C)N1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)SC1=S 2811813 DPHIHZHGFLQFOF-QIQQCEGHSA-N 427.547 4.914 10 50 IJCA CC[C@@H](C)N1C(=O)/C(=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)SC1=S 1164323 KQBJDCVCFROSHS-NCUBORBFSA-N 442.518 4.814 10 50 IJCA CCCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C(=O)N=C2S1 9066370 XWOXZEHXZDUXPD-IFSHFEHQSA-N 434.521 4.693 10 50 IJCA CC(/C=C1\SC(=S)N(CCCC(=O)Nc2nccs2)C1=O)=C\c1ccccc1 12342800 LADVBHYUTGYQCV-QLKCLSONSA-N 429.592 4.710 10 50 IJCA COc1ccc(N2CCN(C(=O)c3ccc(OC)c(COc4cccc(C)c4)c3)CC2)cc1 655809 VWRGTMIQCDHROS-UHFFFAOYSA-N 446.547 4.554 10 50 IJCA CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3cccc(C)c3)cc2)SC1=S 15768917 LAXQWIJDNISQSO-LTGZKZEYSA-N 443.590 4.691 10 50 IJCA O=C1/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)SC(=S)N1C1CCCCC1 13940862 DPKSPQQUYUXLGF-ZROIWOOFSA-N 427.345 4.891 10 50 IJCA CCCN1C(=O)/C(=C2\SC(=S)N([C@@H](C)CC)C2=O)c2cc(Br)ccc21 16730295 MQGFJPYREDCVNT-PQJBRBTKSA-N 439.400 4.576 10 50 IJCA COc1ccc(-c2cc(C(=O)N(Cc3ccc(N(C)C)cc3)c3ccccn3)no2)cc1 28292515 JWKKXWOKKQGKAO-UHFFFAOYSA-N 428.492 4.658 10 50 IJCA CCN(CC)c1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1 2874333 JFCVVGAXFXJOAU-QFIPXVFZSA-N 435.553 4.551 10 50 IJCA CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(\C)NCCc1c(C)[nH]c2ccccc12 18187997 FQLVCNZBDVLHNO-PXLXIMEGSA-N 429.549 4.915 10 50 IJCA biogenic,in-vitro CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)cc1 1210275 DIYZMIOWCWMXKP-ZHZULCJRSA-N 428.579 4.956 10 50 IJCA CCCCCN1C(=O)/C(=C2\SC(=S)N(CC)C2=O)c2cc(Br)ccc21 16731936 IZNRGZXCJXTWLP-PFONDFGASA-N 439.400 4.577 10 50 IJCA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1c(C)nn(-c2cccc(Cl)c2)c1O 16672108 XQTJKRKMOGKJCK-WQRHYEAKSA-N 427.291 4.999 10 50 IJCA O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)N1CCC[C@]2(CC=CCC2)C1 170626918 CLMIYGMIMRQVER-JOCHJYFZSA-N 437.506 4.574 10 50 IJCA COc1ccc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)c(OC)c1OC 8723392 LMNXSQSIQZSREJ-JOCHJYFZSA-N 431.492 4.871 10 50 IJCA Cc1ccccc1N1C(=O)N=C(O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O 13080834 ADONLWIVXQRCAE-LDADJPATSA-N 444.403 4.597 10 50 IJCA COC(=O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@H]1CC=C[C@@H]21 1461873 YOIPCGLGFSOBCT-LOOLNKMNSA-N 428.282 4.791 10 50 IJCA COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2C)c1C 14009240 DWCZXGFAGVCRSU-QPHMKDBKSA-N 448.563 4.563 10 50 IJCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(O)cc1 1179847 ITHARBSRXLBIMP-ATVHPVEESA-N 432.954 4.666 10 50 IJCA O=C1c2ccccc2C(=O)C1(Cc1nc2ccccc2[nH]1)c1ccc(Br)cc1 1504355 VGZBRYRSTMAUHS-UHFFFAOYSA-N 431.289 4.885 10 50 IJCA COc1ccc(C=C2C(=O)N(c3ccc(C)cc3)C(=O)N(c3ccc(C)cc3)C2=O)cc1 1108087 PWIVYDOANUYVIR-UHFFFAOYSA-N 426.472 4.895 10 50 IJCA CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C 913471208 MQWQIVKDCNOKKV-UHFFFAOYSA-N 427.552 4.672 10 50 IJCA O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S 969703 DVXNLTYLSBEKLE-NTEUORMPSA-N 427.425 4.641 10 50 IJCA CCN1C(=O)/C(=C\c2ccccc2OCCCOc2ccccc2OC)SC1=S 6470661 JKRRILVIYWCISF-HMMYKYKNSA-N 429.563 4.764 10 50 IJCA COc1ccccc1C(=O)Nc1cccc(N2CCC(NCCc3cccs3)CC2)c1 11912906 QQZDCWDYVWDTOZ-UHFFFAOYSA-N 435.593 4.810 10 50 IJCA O=C(O)COc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 9296584 XJFRAEDSGSGUPC-OVCLIPMQSA-N 439.436 4.575 10 50 IJCA Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 13546242 KDGSKAJKUHNKGL-WOJGMQOQSA-N 425.491 4.811 10 50 IJCA COc1ccccc1/C=C1\SC(=S)N(CNc2cccc(Br)c2)C1=O 334160740 LIDMAOGHHBUVMF-SXGWCWSVSA-N 435.368 4.729 10 50 IJCA COc1cc(/C=C2\SC(=S)N(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC 1176058 YEGKEVSZCDBKQC-YVLHZVERSA-N 435.954 4.767 10 50 IJCA O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cc(Cl)ccc1O 16156534 GSRODGXDOBECJW-FLGOTCTISA-N 444.965 4.832 10 50 IJCA COc1cccc(CN2CCc3ccc(NC(=O)CCc4ccc(C)cc4)cc3C2)c1O 12594580 WFUVBRGSIBCGRK-UHFFFAOYSA-N 430.548 4.839 10 50 IJCA Cc1c([C@@H](C)NC2CCN(c3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(Cl)cc1 952881231 ZFJUVJBHXUOBAA-MRXNPFEDSA-N 438.959 4.882 10 50 IJCA COc1ccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)cc1Cl 6429200 LQAPDKKUQUXRCS-SRZZPIQSSA-N 435.936 4.526 10 50 IJCA CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)Nc3ccccc32)S1 3878849 PXVBEEKMIXKWJT-UHFFFAOYSA-N 435.592 4.747 10 50 IJCA COc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S 8713997 RVYHVDUIQCKSHI-ATVHPVEESA-N 432.954 4.579 10 50 IJCA O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1 16266409 RSFKYGJZTMILSH-ZROIWOOFSA-N 447.299 4.673 10 50 IJCA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 16851983 AFJBDNLDXMXUPT-AQTBWJFISA-N 446.981 4.969 10 50 IJCA CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCCOc1ccccc1Cl 15800658 XRMDXQMKHMQBIW-PDGQHHTCSA-N 435.954 4.685 10 50 IJCA Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)NC2=S)cc1 2306504 OLJHGXWRAHIUTB-FYJGNVAPSA-N 449.963 4.887 10 50 IJCA CN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2c2cc(C(=O)O)cc(C(=O)O)c2)cc1 4558652 QCHJVNPRNSILCD-HSZRJFAPSA-N 429.476 4.505 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 229856691 ZSQKXDMCMBONPL-PUMWCKSCSA-N 447.597 4.761 10 50 IJCA O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(O)=NC(=S)N1c1ccc(F)cc1 1139980 KKGYKUNXNSOSKX-LFIBNONCSA-N 437.408 4.666 10 50 IJCA N=C1/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N=C2SC=C(c3ccccc3)N12 32654839 PGHQBHPIVJYUDE-JLFKZYKSSA-N 441.468 4.949 10 50 IJCA O=C(C1CCN(Cc2ccccc2O)CC1)N(CCc1ccccc1)Cc1ccccc1 4599806 VOICOZXGZMWXBM-UHFFFAOYSA-N 428.576 4.876 10 50 IJCA CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2\SC(N)=NC2=O)cc1OC 6573881 GQLAIWGBYIDKMN-XWCAUFEOSA-N 426.538 4.596 10 50 IJCA O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1 15659680 UYYGRDKIWDLNDC-BOPFTXTBSA-N 443.684 4.824 10 50 IJCA CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1cc(C)ccc1C 15800431 NCFUUZFRVVUOJQ-STZFKDTASA-N 443.590 4.991 10 50 IJCA COc1ccc([C@H](NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 1169969 BPJFUFKLLCAQMG-QHCPKHFHSA-N 448.906 4.887 10 50 IJCA biogenic O=C(O)COc1ccccc1[C@@H](Nc1ccccn1)c1cc(Cl)c2cccnc2c1O 8685285 VMEDTSNKTYMQLG-OAQYLSRUSA-N 435.867 4.654 10 50 IJCA COc1ccc(OC)c(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)c1 9095705 CGECJGSCRFKJFP-UHFFFAOYSA-N 430.298 4.941 10 50 IJCA O=C1/C(=C\c2cc([N+](=O)[O-])ccc2O)SC(=S)N1c1cccc(C(F)(F)F)c1 16675594 DAALFCGATIHRRK-VGOFMYFVSA-N 426.397 4.725 10 50 IJCA O=C1/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)SC(=S)N1CCc1ccccc1 1167780 VDCPHYHNJOHNIC-HKWRFOASSA-N 435.530 4.829 10 50 IJCA O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@H]21)N1CCOCC1 1209753 PQWMZFKKGXLRIV-WAOWUJCRSA-N 439.353 4.748 10 50 IJCA biogenic O=S1(=O)N=C(N(Cc2ccccc2O)c2ccc3c4c(cccc24)CC3)c2ccccc21 1158584 AJFPAKCLGOFSDG-UHFFFAOYSA-N 440.524 4.800 10 50 IJCA CCC(=O)Oc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc1OC 16247989 ZSXZGIUXNXLQSS-LICLKQGHSA-N 443.297 4.579 10 50 IJCA O=C1NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C(=O)/C1=C/c1cccs1 1150521 YEQFGKSTECFBRK-LDADJPATSA-N 438.892 4.647 10 50 IJCA CCN1C(=O)/C(=C\c2ccccc2OCCCOc2ccc(OC)cc2)SC1=S 6470653 GSTGFGRFFBNAFA-HMMYKYKNSA-N 429.563 4.764 10 50 IJCA Cc1cc(C(=O)N[C@@H](c2ccccc2)c2c(O)ccc3ccccc23)c2c(C)nn(C)c2n1 247845781 SDIQHNWDQRZZNZ-VWLOTQADSA-N 436.515 4.963 10 50 IJCA CC(C)C1=NN2C(=N)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)C(=O)N=C2S1 9233878 MRBYOSMFDDDDPZ-OSZNWEDFSA-N 427.533 4.965 10 50 IJCA O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2 217683570 HDDVJUMMISFTBQ-CBGDNZLLSA-N 430.426 4.736 10 50 IJCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@@H](C)c3nccs3)CC2)c1 14984080 DVGBQGZXSWICJX-KRWDZBQOSA-N 436.581 4.724 10 50 IJCA Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 22358539 IRUKINRFZLQEAK-STZFKDTASA-N 439.943 4.932 10 50 IJCA Cc1ccc(N2C(=O)N=C(O)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1C 1161911 HEHOUWPJYCTCCK-DEDYPNTBSA-N 430.420 4.509 10 50 IJCA O=C1NC(=S)N=C(O)/C1=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 17197214 HUVZYCGFCLTPTE-UHFFFAOYSA-N 430.316 4.751 10 50 IJCA COc1cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc(Br)c1O 15012178 LFMVKIQAIACRBO-RIYZIHGNSA-N 440.315 4.708 10 50 IJCA CCc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2 8817265 CBDGHEAVSQDUPP-UHFFFAOYSA-N 435.592 4.529 10 50 IJCA O=C(COc1ccccc1[N+](=O)[O-])N[C@H](c1ccccc1)c1c(O)ccc2ccccc12 942626 KRSLSKISTKSWFC-RUZDIDTESA-N 428.444 4.738 10 50 IJCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S 8765665 ZUUHKQXYGKTAMQ-CCAPLTMGSA-N 438.357 4.891 10 50 IJCA CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OC(=O)c1cccc(OC)c1 1118636 DTBXRXJVMMEVMW-UNOMPAQXSA-N 443.546 4.534 10 50 IJCA Cc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 16676105 KKBMDVVBOMDLMV-FYJGNVAPSA-N 449.963 4.887 10 50 IJCA CC[C@@H](C1=NN2C(=N)/C(=C\c3ccc(Br)o3)C(=O)N=C2S1)c1ccccc1 9553635 SHXFWSCQKGJCEF-KBVNLKAHSA-N 443.326 4.855 10 50 IJCA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 1194766 PGENICDWAOQSFU-KGENOOAVSA-N 448.931 4.750 10 50 IJCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1C[C@@H]1CCCO1 2695312 RCZRGXKCCQVRPR-RUAJRXAUSA-N 447.585 4.920 10 50 IJCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1C[C@H]1CCCO1 2533126 RCZRGXKCCQVRPR-PLDFPGSMSA-N 447.585 4.920 10 50 IJCA N=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N=C2SC(c3ccccc3)=NN12 2977578 VZKGYRLPAYRLIN-OMLAYDHKSA-N 443.444 4.522 10 50 IJCA CCCCC1(C)OC(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)O1 22215669 XDDPJGFZOGDIPG-UHFFFAOYSA-N 425.437 4.564 10 50 IJCA CN1C[C@H](C(=O)N[C@H](c2ccccc2)c2c(O)ccc3ccccc23)c2ccccc2C1=O 1875263579 UOZGJTOTEPPDOJ-JYFHCDHNSA-N 436.511 4.620 10 50 IJCA O=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1 3953823 GDHWAXDSTKHEAZ-QURGRASLSA-N 439.405 4.975 10 50 IJCA in-vitro CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3OC)cc2)SC1=S 6470579 NWCHPLWOIBYKAJ-HMMYKYKNSA-N 429.563 4.764 10 50 IJCA O=C(O)c1ccc(Cl)c(-c2ccc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)o2)c1 8816296 XPKNKANDRAFQRK-VCHYOVAHSA-N 440.814 4.530 10 50 IJCA CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC 1153449 MXKFVVAUJDGKLK-FBJMNJBLSA-N 442.899 4.501 10 50 IJCA Cc1ccc(OCCOCCOc2cccc(/C=C3/SC(=S)N(C)C3=O)c2)cc1C 2964236 BUVCMCHJRHTNNJ-RCCKNPSSSA-N 443.590 4.609 10 50 IJCA CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 8780879 HEKJYZZSCQBJGB-UNOMPAQXSA-N 445.431 4.976 10 50 IJCA in-vitro CCN(CC)c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1 15722547 XGZAETIIGXZVSC-QGOAFFKASA-N 445.997 4.732 10 50 IJCA CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)cc1C 15800373 WSOJCTOUWHTXTQ-STZFKDTASA-N 443.590 4.991 10 50 IJCA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCC[C@@H]2C)c1O 8816927 AXUDSCZCBZMENI-INIZCTEOSA-N 431.536 4.989 10 50 IJCA biogenic CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)ccc2O)cc1 865273 XRYPNEYSRQPUQL-UHFFFAOYSA-N 435.520 4.773 10 50 IJCA biogenic CCCOc1ccc(Cl)cc1/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)N=C1O 16156278 UUOBATJTLOWNCR-LFIBNONCSA-N 429.816 4.544 10 50 IJCA COc1cccc(/C=C2/SC(=S)N(C)C2=O)c1OCCCOc1cccc(C)c1C 2878372 LHSUCCLZLCIWDX-XSFVSMFZSA-N 443.590 4.991 10 50 IJCA COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(OC)cc3Cl)SC2=S)cc1 1161506 MWNOAJZOHJDJHK-NVMNQCDNSA-N 435.954 4.767 10 50 IJCA CCCC1=NN2C(=N)/C(=C/c3ccc(-c4ccc(C(=O)OCC)cc4)o3)C(=O)N=C2S1 31849043 RPAAAWXDFODICB-OMLAYDHKSA-N 436.493 4.543 10 50 IJCA COc1ccc(O)c(CN2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)c1 23338798 IGHFOBLTSHTJFU-HHHXNRCGSA-N 445.607 4.751 10 50 IJCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C)C2=O)cc1F 33311435 LSWBYFSPXXCFQP-WOJGMQOQSA-N 425.510 4.518 10 50 IJCA Cc1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C1\C(=O)N(c2ccc(Cl)cc2)C(=S)N=C1O 34234693 BRHLIYZLRAGMCP-SXGWCWSVSA-N 440.868 4.710 10 50 IJCA O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1nc2ccccc2s1 11852874 OCCZOTMJPWJRMV-GXDHUFHOSA-N 431.589 4.588 10 50 IJCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCc3ccc(F)cc3)C2=O)cc1 22310499 OILVBQIHJVFTEW-JCMHNJIXSA-N 444.462 4.634 10 50 IJCA CC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc(Cl)cc(S(=O)(=O)O)c3O)c12 38186338 OLSGVCIHZISXLU-QURGRASLSA-N 435.845 4.525 10 50 IJCA in-vitro O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2Cl)cc1 1162139 IOLYJFNFNHKAIH-KGENOOAVSA-N 446.890 4.581 10 50 IJCA Cc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1C 15799521 RIJNKDOQMXZDEB-PDGQHHTCSA-N 431.404 4.978 10 50 IJCA Cc1ccccc1S(=O)(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 253425823 DVEUUUDISKSGTI-UHFFFAOYSA-N 430.323 4.789 10 50 IJCA CC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)cc1 1181297 YCWHUTSTGHWFOG-ZHZULCJRSA-N 438.574 4.818 10 50 IJCA O=C(O)CCCCCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S 2388384 HVDRFLLNGOSZLG-SFQUDFHCSA-N 446.506 4.701 10 50 IJCA O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)Nc1cc(Cl)ccc1Cl 8735686 PZAHJSQHHJBEEV-UHFFFAOYSA-N 432.284 4.570 10 50 IJCA Cc1ccc(Cl)cc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1 2080502 QLIIKULHWYCXJK-WQRHYEAKSA-N 440.883 4.879 10 50 IJCA O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Br)cc3)cc1)C2=O 2942672 YXCGWPAXJLHGSM-UHFFFAOYSA-N 438.233 4.740 10 50 IJCA COc1cccc(/C=C2/SC(=S)N(C)C2=O)c1OCCCOc1c(C)cccc1C 15857093 GBANYPVWPUQDQV-XMHGGMMESA-N 443.590 4.991 10 50 IJCA O=C1N=C(O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccco1 8974824 ACURLDLHVVVWOQ-BKUYFWCQSA-N 425.444 4.785 10 50 IJCA O=C1N=C(O)/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1 16156316 WNXLOHNYKSMDHN-KGENOOAVSA-N 443.415 4.681 10 50 IJCA COc1ccc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(Cl)c3)C(O)=NC2=S)cc1 981250 ZHTKEUIHBZHLAU-MHWRWJLKSA-N 430.913 4.807 10 50 IJCA COc1ccc(CN/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)cc1 100558455 UFLRSWNSNFHZEB-SILNSSARSA-N 440.528 4.730 10 50 IJCA CN(C)c1ccc([C@@H]2CC(c3ccccc3)=NN2c2cc(C(=O)O)cc(C(=O)O)c2)cc1 4558651 QCHJVNPRNSILCD-QHCPKHFHSA-N 429.476 4.505 10 50 IJCA COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)cc1C 22228868 XBRLXPUVENCPMH-MOSHPQCFSA-N 429.563 4.601 10 50 IJCA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4=C(C)C)[C@H]3C(=O)O)c2C(=O)OC)C1 239229155 UUGNDKWKQVSABA-SZQWKIALSA-N 445.581 4.681 10 50 IJCA CN(C1=NC(=O)/C(=C2/C(=O)Nc3c2cccc3C(F)(F)F)S1)c1ccc(Cl)cc1 15016787 PICQKHUYIDJPRA-SQFISAMPSA-N 437.830 4.788 10 50 IJCA O=C(C1=CN(c2ccc3c(c2)CCC3)c2cc(Cl)ccc2S1(=O)=O)N1CCCCC1 263616666 JZLQJKGLUPZNPK-UHFFFAOYSA-N 442.968 4.608 10 50 IJCA CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OCCCOc1ccc(CC)cc1 22257473 XZTVXJZOFFZQSG-RCCKNPSSSA-N 443.590 4.984 10 50 IJCA COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCO[C@@H](c5ccccc5)C4)c23)cc1 218477915 INVCXROTAOKOJH-RUZDIDTESA-N 443.499 4.952 10 50 IJCA CCN1C(=O)/C(=C/c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)SC1=S 1467385 UZSINCNIRZEOGN-ILPOUQNUSA-N 425.531 4.535 10 50 IJCA COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3c(F)cc(F)cc3C(C)=O)c2C)cc1 1458937431 XFFCAIRBRPPYSY-UHFFFAOYSA-N 441.430 4.623 10 50 IJCA COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)c3ccc(N4CCCC4)cc3)ccc12 1118521 ZXSZNBPCHPFCSE-UHFFFAOYSA-N 429.472 4.817 10 50 IJCA CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc([N+](=O)[O-])c1O 16226269 ULNAWSAHVAOHDF-UYRXBGFRSA-N 429.432 4.534 10 50 IJCA Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 13801640 KYJNZPJCXIFMCS-YVLHZVERSA-N 432.954 4.584 10 50 IJCA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 16671678 ZLNBCBAEJXUTSZ-PVLHQQRBSA-N 433.552 4.552 10 50 IJCA Cc1ccc(N2C(=O)N=C(O)/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1C 33308975 YHGVXMJYNWZEII-MOSHPQCFSA-N 430.420 4.509 10 50 IJCA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 239439307 ZSQKXDMCMBONPL-OXQIDUKASA-N 447.597 4.761 10 50 IJCA CC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S 32694370 FCZRPILUJKPSST-SZLZGVTBSA-N 447.965 4.983 10 50 IJCA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@H]4CC[C@@H](C4=C(C)C)[C@H]3C(=O)O)c2C(=O)OC)C1 239229153 UUGNDKWKQVSABA-IVGKVIEXSA-N 445.581 4.681 10 50 IJCA O=C(CC(c1ccccc1)c1ccccc1)NCc1ccc(N2CCC(CO)CC2)cc1 302923582 AJPIJSHOWZSDEO-UHFFFAOYSA-N 428.576 4.734 10 50 IJCA N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(Cc3ccccc3)=NN12 15855811 FDDYQNONOQADPL-RKJCFWPUSA-N 431.304 4.561 10 50 IJCA CN(C)c1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1 101081078 UPTSLJFZMCAAPQ-GCVRLMAESA-N 436.555 4.928 10 50 IJCA Cc1c(N2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c(=O)n(-c2ccccc2)n1C 1202883 WMRYPEWMRIJRJR-ATVHPVEESA-N 441.965 4.544 10 50 IJCA COc1ccc(OCCOc2ccc(Cl)cc2)c(/C=C2\SC(=S)N(C)C2=O)c1 2811889 AAMGLNUFIBQCPK-PDGQHHTCSA-N 435.954 4.637 10 50 IJCA Cc1nc(-c2cc([C@H](C)NCc3ccc(N4CCC[C@@H](C(N)=O)C4)cc3)cs2)cs1 765255001 NVTILWLXMVBKJH-MAUKXSAKSA-N 440.638 4.733 10 50 IJCA COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OCc1cccc2ccccc12 1125986 WHAHOCZQRKDPAR-XKZIYDEJSA-N 432.501 4.534 10 50 IJCA O=C1/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)SC(=S)N1c1cccc2ccccc12 13546286 ZYXNGBKMNDBZRW-DJKKODMXSA-N 436.470 4.883 10 50 IJCA CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O 22130673 HTOSRCXUKOUWCG-BKUYFWCQSA-N 446.466 4.688 10 50 IJCA CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(C)c(Cl)c3)C2=O)cc1 1149951 BIEXCSWLGYEKSI-DEDYPNTBSA-N 433.895 4.668 10 50 IJCA Cc1ccc(OCCOCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)cc1C 2959419 IIITXRLLMZBVSY-RCCKNPSSSA-N 443.590 4.609 10 50 IJCA Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2)c(C)c1 1200767 KQQVZYSORKSIBH-UHFFFAOYSA-N 444.578 4.522 10 50 IJCA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CC[C@@H](c1ccccc1)C2 12417721 XWRKLBVHUOQXMV-ZACQAIPSSA-N 441.549 4.637 10 50 IJCA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CC[C@@H](c1ccccc1)C2 12417725 XWRKLBVHUOQXMV-BRWVUGGUSA-N 441.549 4.637 10 50 IJCA COc1ccc(O)c(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1 19229202 NGDQYYIGVCUDOO-JOCHJYFZSA-N 433.508 4.581 10 50 IJCA CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(O)cc2)C1=O)=C\c1ccccc1 16661210 KVRAWKTVWVOQJW-GEZYKDBCSA-N 438.574 4.959 10 50 IJCA O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)NC12CC3CC(CC(C3)C1)C2 8764016 HXKIUMXBDMBWMG-VCHYOVAHSA-N 446.663 4.815 10 50 IJCA COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc(OC)c(OC)c2OC)cc1 9659591 TVLJZBCQYARVGQ-PGMHBOJBSA-N 444.487 4.556 10 50 IJCA CCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1OC 16225223 QWPPRUVJKXHWCL-UNOMPAQXSA-N 443.546 4.978 10 50 IJCA Cc1cccc(C)c1-n1nnnc1CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1 918715390 FQEWLVYREHBHTH-HXUWFJFHSA-N 446.580 4.614 10 50 IJCA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)C1 239203285 SBSDHMDWIGXSBG-AVKRCAIGSA-N 433.570 4.514 10 50 IJCA Cc1cc(S(=O)(=O)N(Cc2ccccc2O)C2CCCC2)cc(C)c1Br 1875342342 LYRQSFIDNHQSQW-UHFFFAOYSA-N 438.387 4.905 10 50 IJCA COc1ccc([C@@H](NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 1169970 BPJFUFKLLCAQMG-HSZRJFAPSA-N 448.906 4.887 10 50 IJCA biogenic O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 1184955 CLVGWIFOQAWMMN-UHFFFAOYSA-N 425.780 4.690 10 50 IJCA CCOc1ccc(/C=C2/SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1 1179791 MUNRUIAZQXCXFX-HMMYKYKNSA-N 427.957 4.531 10 50 IJCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S 9446110 ZUUHKQXYGKTAMQ-HEUOVEHFSA-N 438.357 4.891 10 50 IJCA Cc1nc(-c2cc([C@H](C)NCc3ccc(N4CCC[C@H](C(N)=O)C4)cc3)cs2)cs1 765255003 NVTILWLXMVBKJH-YJBOKZPZSA-N 440.638 4.733 10 50 IJCA Cc1ccc(N2C(=O)C(=Cc3ccc(N(C)C)cc3)C(=O)N(c3ccc(C)cc3)C2=O)cc1 3130495 SXQKIDLSNGUXPV-UHFFFAOYSA-N 439.515 4.953 10 50 IJCA COC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)c1 1139948 LHYQRQZIKLKMKW-UHFFFAOYSA-N 428.282 4.711 10 50 IJCA COC(=O)CC1CCN(Cc2c(O)ccc3occ(C(=O)c4ccc(Cl)cc4)c23)CC1 252511098 ZTTCJOHEOZRYSK-UHFFFAOYSA-N 441.911 4.798 10 50 IJCA COC(=O)c1ccc(-c2ccc(-c3c4cn[nH]c4nc4c3oc3c(O)c(O)ccc34)o2)cc1 218365361 VNUFHNOEUFEAEI-UHFFFAOYSA-N 441.399 4.982 10 50 IJCA O=C(O)CN1[C@@H](c2ccccc2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 2829696 FQKAXELYARETAI-VXKWHMMOSA-N 439.309 4.755 10 50 IJCA O=C1/C(=C\c2cccs2)SC(=S)N1CCCC(=O)N1CCCc2ccccc21 11995043 QSUKPSXQLXEAKX-NBVRZTHBSA-N 428.604 4.709 10 50 IJCA COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3OC)SC2=S)cc1 6645214 XPKDWAOEGWISRS-MHWRWJLKSA-N 436.352 4.872 10 50 IJCA Cn1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N=C2O)c2ccccc21 33306151 YUTMQZIVKUUKBP-SXGWCWSVSA-N 429.423 4.869 10 50 IJCA Cc1cc(C)cc(N2C(=O)N=C(O)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)c1 1151191 KUDVSUIGRBEONH-DEDYPNTBSA-N 430.420 4.509 10 50 IJCA CC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1 9066087 MHBKDSRZHBHLQO-SFQUDFHCSA-N 430.576 4.571 10 50 IJCA COc1ccc([C@@H](NC(=O)CCc2ccccc2)c2ccc3cccnc3c2O)cc1OC 801023 ZAAFQAWOULZVHU-RUZDIDTESA-N 442.515 4.796 10 50 IJCA CCc1cc(C)cc(OCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)c1 2958980 VMNOMNLJPGMNCT-KGENOOAVSA-N 443.590 4.855 10 50 IJCA O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O)c1ccc(Cl)cc1 1134782 AOXMLPAUJJERMV-MOSHPQCFSA-N 426.925 4.859 10 50 IJCA CCCOc1ccccc1/C=C1/SC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1=O 2312104 NICMTDIHQWHDMX-LTGZKZEYSA-N 441.984 4.921 10 50 IJCA O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cccn1-c1ccccc1 2805766 VZLAQCBVEUZSDY-NTCAYCPXSA-N 442.327 4.615 10 50 IJCA C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 11847469 RMPBELBATFIZNT-WPIAHNSYSA-N 428.318 4.928 10 50 IJCA COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(Br)cc1O 13914809 BFXDCYWGXMZOPH-PXNMLYILSA-N 436.352 4.565 10 50 IJCA O=C(O)COc1ccccc1[C@@H](Nc1cccnc1)c1cc(Cl)c2cccnc2c1O 6457193 SWHHACCWYGBABA-OAQYLSRUSA-N 435.867 4.654 10 50 IJCA CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl 1155075 NGDAMMOUBBFTKW-CLXYIWAZSA-N 426.900 4.801 10 50 IJCA COc1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4c(C)cccc34)CC2)cc1 17102323 OMBQXNZFLFNCSK-UHFFFAOYSA-N 438.531 4.576 10 50 IJCA CN1C[C@@H](C(=O)N[C@@H](c2ccccc2)c2c(O)ccc3ccccc23)c2ccccc2C1=O 1875263578 UOZGJTOTEPPDOJ-BVAGGSTKSA-N 436.511 4.620 10 50 IJCA Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(O)=NC2=S)cc1 1195290 CYDWJUMFJYHHHA-SFQUDFHCSA-N 433.445 4.835 10 50 IJCA Cc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)cc1 15745861 VKLQENKPIXWDGP-XDHOZWIPSA-N 430.416 4.768 10 50 IJCA O=C1NC(=S)N=C(O)/C1=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl 1174188 VSSHUGDBVIAGQN-UHFFFAOYSA-N 441.723 4.980 10 50 IJCA CC1=NN2C(=N)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C(=O)N=C2S1 12384929 SPQMWBCIUBQYMJ-WEYXMBDUSA-N 433.924 4.982 10 50 IJCA O=C(O)c1cccc(-c2ccc(-c3c4cn[nH]c4nc4c3oc3c(O)c(O)ccc34)o2)c1 217754054 TXAZTVMWZLHQRF-UHFFFAOYSA-N 427.372 4.894 10 50 IJCA biogenic CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCCCCC2 239235265 VRBIPJVKMDFXNW-DFEHZGFQSA-N 433.570 4.659 10 50 IJCA Cc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N=C2O)c(C)n1-c1ccc([N+](=O)[O-])cc1 1104053 WVLLJGLRJOGURB-DEDYPNTBSA-N 446.488 4.674 10 50 IJCA CC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)o2)cc1 13343133 BRVCYZULQYMKEL-UYRXBGFRSA-N 443.546 4.995 10 50 IJCA CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1Cl 1163978 OZEYBNDGKWKXOM-CLXYIWAZSA-N 442.968 4.965 10 50 IJCA CCCCN(CCCC)C[C@H]1C(=O)N(C(=O)c2ccc(C)cc2)N=C1c1ccccc1O 100721696 KVBFMUCZUOFVSM-JOCHJYFZSA-N 435.568 4.606 10 50 IJCA O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(O)=NC(=S)N1c1ccc(F)cc1 1149952 ZAUWYYMTKRIXSO-BOPFTXTBSA-N 437.408 4.666 10 50 IJCA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3c(O)cccc3OC)C2)cc1 11842482 MEUGRFIGRQJCDH-FQEVSTJZSA-N 446.547 4.927 10 50 IJCA Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3c(CN4CCOCC4)c(O)ccc3c2=O)c1 19791756 JRRMVPNICZJVTC-UHFFFAOYSA-N 449.425 4.759 10 50 IJCA biogenic Cc1cc(C)cc(N2C(=O)N=C(O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)c1 1147018 XCHCERGUZKNZAA-DEDYPNTBSA-N 430.420 4.509 10 50 IJCA COc1cccc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1O 12308621 DAGAVIDSVGJBFC-NRFANRHFSA-N 433.508 4.581 10 50 IJCA COc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c1 1182550 ZYCAXVWIQZVWLS-BOPFTXTBSA-N 432.954 4.579 10 50 IJCA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC)C1 239121249 JOFPCFCXVBWLKW-QLFBSQMISA-N 435.586 4.905 10 50 IJCA C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 11847468 RMPBELBATFIZNT-QZNXTOQNSA-N 428.318 4.928 10 50 IJCA CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)ccc1OCc1ccccc1F 15010762 ZHBLJKPPGNKLKL-MOSHPQCFSA-N 447.553 4.651 10 50 IJCA CC(C)(C)c1cc([C@H](c2cc3c(cc2O)OCO3)N2CCOCC2)cc(C(C)(C)C)c1O 31771970 XNARHFDDQALZPZ-HSZRJFAPSA-N 441.568 4.843 10 50 IJCA CC[C@H](C)Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2cccc(Cl)c2C)C1=O 1131414 AEZMDQRSHKVWCS-HKJJFUAXSA-N 428.941 4.657 10 50 IJCA COc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c(O)c1 12048541 PSAUSCADSUCSRD-UHFFFAOYSA-N 434.517 4.778 10 50 IJCA COc1cc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc(I)c1OC 852755 ITQJYXHTQDSABZ-NVNXTCNLSA-N 448.256 4.598 10 50 IJCA COc1ccc(OCCCOc2ccc(Cl)cc2/C=C2/SC(=S)NC2=O)cc1 2878605 RUPSYQFWRFUBPD-LDADJPATSA-N 435.954 4.685 10 50 IJCA COc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C 22228848 SQGWCUQHEXMDJU-WQRHYEAKSA-N 449.981 4.912 10 50 IJCA CCCCN1C(=O)/C(=C2\SC(=S)N(C(C)C)C2=O)c2cc(Br)ccc21 2695618 UDIUSPGAPZZRFP-PFONDFGASA-N 439.400 4.576 10 50 IJCA O=C1/C(=C/c2ccccc2I)SC(=S)N1C1CCCCC1 16266817 KOTDLKCZDLCHND-UVTDQMKNSA-N 429.348 4.825 10 50 IJCA