smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(NCCOC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(-n3cccc3)cc2)no1 12360578 PMHUKWKUQNZHKM-UHFFFAOYSA-N 432.524 4.243 10 50 IICA NS(=O)(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N3C[C@H]1CC=C[C@H]21 239302909 FUJFNZKSUFSRDU-YBVJTHMASA-N 449.532 4.137 10 50 IICA COc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)cc1 17099712 FLYMMDMQWXXMPS-UHFFFAOYSA-N 435.760 4.166 10 50 IICA CC(C)CCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775971347 ITRCHZHASLCUNJ-SANMLTNESA-N 444.579 4.341 10 50 IICA CC[C@H](C)N1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S 2695339 LWLCPRBMYDXTQZ-GEUDXBDSSA-N 425.373 4.186 10 50 IICA CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C)c(C)c4)C3=O)o2)cc1 678062 VYBUDHXLMRRNHR-STZFKDTASA-N 430.460 4.202 10 50 IICA N=C1/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN12 16266608 VGHZHEQHCWDTCO-SEEYEMCASA-N 435.509 4.430 10 50 IICA O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S 2381863 VTLCJQQFCODNFA-RIYZIHGNSA-N 438.870 4.184 10 50 IICA COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N=C(O)N(c4ccc(C)c(C)c4)C3=O)o2)cc1 13801389 AVHQGNVMOGYTMF-DEDYPNTBSA-N 444.443 4.221 10 50 IICA COc1ccc2ccc(OC)c(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2c1 1176691 AYBHIURUOCQREW-FYJGNVAPSA-N 430.460 4.140 10 50 IICA O=C(O)c1cc(-c2ccc(/C=C3\C(=O)N(Cc4ccco4)C(=O)N=C3O)o2)ccc1Cl 15799980 PDOKWUQBHPRJOB-DHDCSXOGSA-N 440.795 4.394 10 50 IICA C[C@H](Oc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1)c1ccccc1 16212658 HXGJYYUVDGIFGQ-RPNTZMPASA-N 426.472 4.489 10 50 IICA COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1Cl 1178949 POPBLAVJOKFJIU-WDZFZDKYSA-N 425.655 4.322 10 50 IICA COc1ccc(CN[C@H]2CCCc3c2cnn3-c2ccccc2F)cc1Cn1cccn1 20601534 QKQVILYTDNXJBH-QFIPXVFZSA-N 431.515 4.432 10 50 IICA CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(c4ccccc4)C3=O)c2C)cc1 661068 LNYBVVAWQFBBFT-PXLXIMEGSA-N 429.476 4.368 10 50 IICA COC(=O)c1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CC[C@H](C)C2 938453 SBKQAXUBRATXQE-ZBEGNZNMSA-N 430.551 4.101 10 50 IICA CCOc1cc(/C=C2/C(=O)N(c3ccc(I)cc3)N=C2C)ccc1O 4644090 MKTVWZWTXRBAGV-MHWRWJLKSA-N 448.260 4.202 10 50 IICA COc1cc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1OCc1ccccc1 9310061 PERNXZAKWQXXKK-QSBCOWLBSA-N 438.549 4.354 10 50 IICA O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S 2346320 ZAUCUBQEDCQPEH-AQTBWJFISA-N 435.530 4.215 10 50 IICA CCc1ccc(N2N=C(C)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1 15659891 OIFXMQMATHDQBP-DEDYPNTBSA-N 425.444 4.199 10 50 IICA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S 27533908 NWNRPXAZPNUBGV-YLQKULKDSA-N 448.363 4.346 10 50 IICA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 1150985 FQOAHXQPWNUSGQ-VIZOYTHASA-N 444.672 4.250 10 50 IICA C(=C1C=C2C(=C1)[C@H]1CC[C@H]2C1)c1ccc(N2CCOCCOCCOCCOCC2)cc1 101080974 UNRYFHJADYVDKH-ZEQRLZLVSA-N 437.580 4.253 10 50 IICA O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1ccc(C(=O)O)cc1 1265344 QBSRBEJBEGLZOP-ATVHPVEESA-N 444.509 4.144 10 50 IICA CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)O1 2970427 TVOORQJQVXRPOF-UHFFFAOYSA-N 425.437 4.420 10 50 IICA COc1ccccc1C(=O)Nc1cccc(N2CCC(N(C)Cc3cc(C)no3)CC2)c1 14994956 NNBVFODOPWNWNK-UHFFFAOYSA-N 434.540 4.345 10 50 IICA CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)cc1 1210970 SLXQOEUZLHZIAX-XMHGGMMESA-N 434.473 4.496 10 50 IICA CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1 8971434 BMZVJULHHKHPPE-BOPFTXTBSA-N 425.441 4.207 10 50 IICA CC1=NN2C(=N)/C(=C/c3cccc(OCCOc4cc(C)ccc4C)c3)C(=O)N=C2S1 16115921 LJXRTOXUYWJUCI-YNUQAMOLSA-N 434.521 4.400 10 50 IICA COC(=O)c1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3Cl)C(=S)N=C2O)cc1 2914747 LWGMSUKRYGYQMJ-MDWZMJQESA-N 435.288 4.452 10 50 IICA CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Cl 1147561 YQCSSUPYTOHHFL-LQELWAHVSA-N 432.904 4.488 10 50 IICA CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)cc(Br)c1OCC 15010764 FZVMMQQKEQTVNN-UVTDQMKNSA-N 446.388 4.094 10 50 IICA Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=C2/SC(=S)N(C)C2=O)cc1 2959883 QHSOOPQSFKYQGL-MHWRWJLKSA-N 439.967 4.247 10 50 IICA COc1ccc(N2CCN([C@H]3CCCN(Cc4ccccc4OC(F)F)C3)CC2)cc1 20363755 GJKZIFVJLLCSGX-NRFANRHFSA-N 431.527 4.083 10 50 IICA Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)[nH]c2c1 12462620 LTKHCGGYPGQADG-UHFFFAOYSA-N 427.485 4.378 10 50 IICA CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OCC 1147512 SUXPXEBOCBJBFA-CPNJWEJPSA-N 443.546 4.433 10 50 IICA COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1Br 15799120 CDMIIIPHGGVRHR-UHFFFAOYSA-N 436.261 4.485 10 50 IICA NS(=O)(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21 239302902 FUJFNZKSUFSRDU-BJTMNOAGSA-N 449.532 4.137 10 50 IICA C[C@H]1CN(c2ccc(CNC(=O)N3CCC[C@H]3c3ccc(O)cc3)cc2F)C[C@@H](C)O1 241776900 RTKPWBCKJZNRFU-JKSBSHDWSA-N 427.520 4.192 10 50 IICA COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)cc1 6645274 IPHNRQGIGSLTBJ-STZFKDTASA-N 446.434 4.080 10 50 IICA N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(c3ccccc3)=NN12 50989080 ZERBJZQVEPIGAX-XKVLWOBQSA-N 442.456 4.312 10 50 IICA COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C(=O)NC2=S)cc1 13550225 XVKABSWSIUSPOY-LDADJPATSA-N 438.892 4.440 10 50 IICA CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)NC1=S 9295971 GDXDIIQSAJPDRI-YBEGLDIGSA-N 435.318 4.245 10 50 IICA O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 1109421 VUFLCAVDRJDBET-UHFFFAOYSA-N 434.835 4.087 10 50 IICA CCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3)c2)SC1=S 8455532 RGADJPKPXRAZEK-WOJGMQOQSA-N 430.507 4.404 10 50 IICA Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1C 16183555 LPXDURNSEICMKK-WOJGMQOQSA-N 436.851 4.376 10 50 IICA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1cccc(F)c1 408878542 AIYGQNUKOVXCDE-ZHZULCJRSA-N 432.476 4.236 10 50 IICA Cc1ccccc1N1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC1=S 33313435 RXTCBJWVQPKLFG-AQTBWJFISA-N 432.461 4.366 10 50 IICA O=C(O)CN1C(=O)/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)SC1=S 2994302 WMMSJPXHMCXKHO-NTUHNPAUSA-N 429.397 4.131 10 50 IICA Cc1ccc([C@@H]2C(C=C3C(=O)NC(=O)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1 12436704 IGHCIGZYCVCEAX-NRFANRHFSA-N 442.496 4.285 10 50 IICA CC[C@H]1CCCCN1C(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S 1143585 JEMUTZMUJIQXJD-UEIJICEPSA-N 446.594 4.188 10 50 IICA COC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)c2C)cc1 660762 RIWYEYBKNLEYID-LPYMAVHISA-N 447.466 4.113 10 50 IICA COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1 12463453 DJOWZEUULNRNOH-UHFFFAOYSA-N 440.931 4.340 10 50 IICA O=C(c1cc2c(Br)cccc2[nH]1)N(Cc1ccccc1O)C[C@@H]1CCCO1 170630627 LSIDZVZAGVRPOR-HNNXBMFYSA-N 429.314 4.457 10 50 IICA Cc1c(NS(=O)(=O)c2ccccc2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccccc1 2503809 LRKVSWKZNLNUGN-UHFFFAOYSA-N 445.562 4.458 10 50 IICA CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@H]1/N=N/c1cccc(CO)c1 100505625 KZTRABRZANKBGQ-CCWVLBSLSA-N 436.453 4.086 10 50 IICA CC[C@H](C)OC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc2c1CCCC2 239439286 ZRTARTCKEOUQGK-TZUPDSNESA-N 431.554 4.434 10 50 IICA O=C(OCCC1(c2ccccc2)C(=O)c2ccccc2C1=O)c1cc2ccccc2oc1=O 1082673 LMJWHWIZDKIUKZ-UHFFFAOYSA-N 438.435 4.357 10 50 IICA CCc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)c2C)cc1 3005555 CGAZXNZZDYRYJL-HZHRSRAPSA-N 427.504 4.319 10 50 IICA COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\NCc2cccs2)cc1 16115876 FWUMVKHGLJBFGE-ZHZULCJRSA-N 434.477 4.090 10 50 IICA CCOC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CCCC2 623628 SQGSBQLWMPEJMP-MRXNPFEDSA-N 430.551 4.245 10 50 IICA COc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3)C(=O)NC2=S)cc1 6645281 XHKXUIKHBVOPDK-QNGOZBTKSA-N 444.512 4.106 10 50 IICA O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc(Br)cc2)c1 2993595 LEHXKHNWJYWLQI-WJDWOHSUSA-N 436.352 4.396 10 50 IICA CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S 1218556 RNQVOSBOJQJXCW-RGEXLXHISA-N 442.562 4.324 10 50 IICA CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)OC 1151662 XEBDXICTABNSOF-XDHOZWIPSA-N 443.546 4.039 10 50 IICA CC(=O)NC1=NC(=O)/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)S1 1157272 RBHCQSARUOZTAA-YVLHZVERSA-N 431.311 4.135 10 50 IICA CC(=O)N1CCN(c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)c(Cl)c3)cc2)CC1 225528019 KKZJCBHQNUSYPY-WOJBJXKFSA-N 446.378 4.082 10 50 IICA CS(=O)(=O)Oc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1Cl 16247662 YOZNTNKZCSCEKG-YBEGLDIGSA-N 439.967 4.080 10 50 IICA COC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)c2C)c1 638786 AAKHPVAZKAHYMX-LPYMAVHISA-N 447.466 4.113 10 50 IICA O=C1N=C(O)/C(=C\c2cnn(-c3ccccc3)c2)C(=O)N1c1cccc(C(F)(F)F)c1 1180764 QVWSVGRBCMQSDG-RQZCQDPDSA-N 426.354 4.398 10 50 IICA COc1ccccc1C(=O)Nc1cccc(N2CCC(NCC3(O)CCCCC3)CC2)c1 12452498 BEQVTLRMXUGEEI-UHFFFAOYSA-N 437.584 4.201 10 50 IICA O=C(Nc1cccc(N2CCCCC2)c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 919823413 UGDBOYOPLYISPE-UHFFFAOYSA-N 446.528 4.306 10 50 IICA CC(C)(C)NC(=O)CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 1217483 ISGZKPFNNRJZIY-KAMYIIQDSA-N 441.416 4.345 10 50 IICA CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137649469 PQYFAIATJQQAJU-YTFSRNRJSA-N 447.922 4.457 10 50 IICA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1 13739330 QLUVZAPLFQGAJY-PDGQHHTCSA-N 428.535 4.021 10 50 IICA CCOc1cccc(CN2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)c1O 20448804 JDFXORKCCZHUNF-JOCHJYFZSA-N 429.992 4.231 10 50 IICA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4O)N(c4ccccc4)O[C@H]3C2=O)cc1 230031934 PWGSGXKGZUSYKQ-RBZQAINGSA-N 444.487 4.232 10 50 IICA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(N(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 229958761 OXOJCPIGDKKQKH-ISJGIBHGSA-N 441.531 4.421 10 50 IICA COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)O 2999488 BELYFASQOBLJNC-LZYBPNLTSA-N 435.910 4.218 10 50 IICA Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 1180611 GOABSKCSCXLUFF-YBFXNURJSA-N 440.546 4.344 10 50 IICA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2n1CCN1CCOCC1 12649016 HBXQQHMZNNGSGY-UHFFFAOYSA-N 434.327 4.319 10 50 IICA COc1ccc(CN[C@H]2CCCN(c3nc4ccccc4s3)C2)cc1Cn1cccn1 12581670 CLMICEWLGAGSON-FQEVSTJZSA-N 433.581 4.308 10 50 IICA Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 1189119 XICGRPCMEFKSKV-UNOMPAQXSA-N 440.546 4.344 10 50 IICA Cc1ccccc1C1=NN2C(=N)/C(=C/c3ccc(Br)cc3)C(=O)N=C2S1 2824342 LHOLAXIUBXKJCT-ACXWOISZSA-N 425.311 4.425 10 50 IICA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC=C(C)C5=C[C@@H]43)C[C@H]2C)cc1 252694794 QCFMNECCTNFCRH-HOXSBREMSA-N 436.596 4.440 10 50 IICA biogenic Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1 13800963 VYBKTUCFFKTPCF-PDGQHHTCSA-N 440.546 4.313 10 50 IICA CC1CCN(C(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)CC1 1775971742 MBTDZCKVZOOLCU-SANMLTNESA-N 442.563 4.047 10 50 IICA Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(Cl)s2)C(=O)NC1=S 659986 XZGMOLQVLYQGPK-YRNVUSSQSA-N 441.759 4.304 10 50 IICA COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2ccc(C(C)=O)cc2)C1=O 12380140 YKFGVPVMKIOLLM-CPNJWEJPSA-N 440.546 4.128 10 50 IICA O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1 1232935 OZHNDJFQAQOYJE-UHFFFAOYSA-N 438.530 4.441 10 50 IICA COc1ccc2[nH]cc(/C=C3/C(=O)Nc4ccc(NC(=O)CCN5CCCCC5)cc43)c2c1 838770 INQUULPXCZAKMS-LPYMAVHISA-N 444.535 4.484 10 50 IICA N=C1/C(=C/c2cc(Br)ccc2O)C(=O)N=C2SC(C3CCCCC3)=NN12 15837701 KEHVWXYTNWVLLX-HJDDMPKESA-N 433.331 4.354 10 50 IICA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC(C)(C)C)c4ccccc34)[C@H]21 1775970714 BTENBKAJVCOIHX-DEOSSOPVSA-N 430.552 4.093 10 50 IICA CN(C)Cc1c(O)ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc12 3251537 UGJAWIIEBIFHKV-UHFFFAOYSA-N 429.398 4.432 10 50 IICA Cc1cccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)c1 19791779 UBFDWXKFLGTZMZ-UHFFFAOYSA-N 448.441 4.366 10 50 IICA O=C1N=C(N2CCN(c3ccc(Cl)cc3)CC2)S/C1=C/c1cccc([N+](=O)[O-])c1 1832116 GPCPEIBKHRNSQX-QGOAFFKASA-N 428.901 4.041 10 50 IICA COc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc2sc(=O)oc12 100075225 CWDOAYXEHRQADW-LFYBBSHMSA-N 444.852 4.021 10 50 IICA CCOc1cc(/C=C2/C(=O)N(c3cccc(Cl)c3C)C(=O)N=C2O)cc([N+](=O)[O-])c1O 15822754 GOVMUTLUPYGYMP-KPKJPENVSA-N 445.815 4.168 10 50 IICA CCc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)OC)c4ccccc34)C(O)=NC2=S)cc1 8743668 CSPWUBBQZQEPHK-XDHOZWIPSA-N 447.516 4.048 10 50 IICA CCOC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)o1 2957944 CZYWFFCVVXDANQ-XSFVSMFZSA-N 444.443 4.098 10 50 IICA COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCc3cccc(F)c3)C2=O)cc1 1175692 WWQOSJOSCLOYKX-KGENOOAVSA-N 446.434 4.080 10 50 IICA Cc1nnc(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)s1 9472092 XXADEZMEDYPTLS-JLHYYAGUSA-N 438.625 4.308 10 50 IICA COC(=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 169620068 AOFOZLCGOQZXJB-HNKZQRQQSA-N 433.570 4.371 10 50 IICA NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCCCC4)C3=O)o2)cc1 13370577 MATVVGLEIFLMTC-LDADJPATSA-N 448.591 4.128 10 50 IICA C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S 8819285 VNJRMAWKUKKZSC-PFMRQGHBSA-N 438.324 4.383 10 50 IICA O=C(COc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1)NCc1ccc(O)c(O)c1 2325890324 DTMZHINTUWVLBA-UHFFFAOYSA-N 442.471 4.199 10 50 IICA CS(=O)(=O)Oc1ccc(Cl)cc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O 22309587 HAJWXDGQIANWNQ-YBEGLDIGSA-N 439.967 4.080 10 50 IICA COc1ccc(N2C(=O)C(=Cc3ccccc3)C(=O)N(c3ccc(OC)cc3)C2=O)cc1 1108010 LUAGUKDUVIPLGC-UHFFFAOYSA-N 428.444 4.287 10 50 IICA CCn1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccc(I)cc2c1=O 16391981 OOAGIFZMNTXUQI-JXMROGBWSA-N 447.232 4.100 10 50 IICA O=C(N[C@@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1 1135334 PUGAGAUHTRRUHD-NRFANRHFSA-N 449.463 4.363 10 50 IICA CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)S1 1137148 HRSQYDQPWORHHB-MFOYZWKCSA-N 449.301 4.274 10 50 IICA Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1 13799898 XFRKEEAWXJEAFP-AQTBWJFISA-N 440.546 4.313 10 50 IICA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(F)cc1 16116058 LFIBVJVUFJRAJB-WQRHYEAKSA-N 444.509 4.175 10 50 IICA CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1 13799427 TVHZJPKUSFDCDC-JAIQZWGSSA-N 428.400 4.121 10 50 IICA CCCOc1ccc(/C=C2/SC(N3CCC(C(=O)OCC)CC3)=NC2=O)cc1OCC 16213048 RWJXVLTVPVXPLG-HMMYKYKNSA-N 446.569 4.120 10 50 IICA O=C1N=C(O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1 13799961 SBYZFWUWMLXMCF-BOPFTXTBSA-N 436.807 4.169 10 50 IICA NS(=O)(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N3C[C@H]1CC=C[C@@H]21 239302905 FUJFNZKSUFSRDU-QKZKXAEISA-N 449.532 4.137 10 50 IICA CCOc1ccc(NC(=O)CC2(c3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1 753766 OZDRQDYGEFBHHS-UHFFFAOYSA-N 429.472 4.440 10 50 IICA Cc1cccc(N2C(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C(O)=NC2=S)c1 1152755 QZGYUPPQYSXENV-CPNJWEJPSA-N 432.461 4.366 10 50 IICA COC(=O)c1c(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CC[C@H](C)C2 938444 GLNQEKZUWJURTI-GTNSWQLSSA-N 441.553 4.038 10 50 IICA COc1cc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)c([N+](=O)[O-])cc1OC 871889 QXOBHMWBLOCXKP-NTUHNPAUSA-N 432.226 4.356 10 50 IICA NS(=O)(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N3C[C@@H]1CC=C[C@H]21 239302907 FUJFNZKSUFSRDU-SLEIARFRSA-N 449.532 4.137 10 50 IICA COc1ccccc1N1CCN(Cc2c(O)ccc3occ(C(=O)c4ccco4)c23)CC1 252480065 BTUFKBRIOPVAJS-UHFFFAOYSA-N 432.476 4.293 10 50 IICA biogenic COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C 12445301 IHHLMAHPYOQRDU-PQDCBLBRSA-N 438.499 4.085 10 50 IICA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)o1 22146610 BFKAQVYUXBBGHJ-UNOMPAQXSA-N 447.403 4.368 10 50 IICA O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCCC1 1218185 UUBGRMFJYFMBEH-QINSGFPZSA-N 439.400 4.053 10 50 IICA CCCCC(=O)N[C@@H](c1ccc(O)c(OCC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O 2816937 GHERYIJHPFMTRB-NRFANRHFSA-N 439.468 4.349 10 50 IICA COCCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)SC1=S 9295913 XBAFNMOQXNPNHL-PDGQHHTCSA-N 430.507 4.021 10 50 IICA CCN(CCOC(C)=O)c1ccc(/N=N/c2ccc(S(=O)(=O)C(F)F)cc2)cc1 6078553 IURYNOILPJJRFU-GHVJWSGMSA-N 425.457 4.488 10 50 IICA Cc1ccc(COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4F)C3=O)cc2)cc1 15822788 BTHYJDMUNKOULX-ZHZULCJRSA-N 430.435 4.380 10 50 IICA CCOc1cccc(CN2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)c1O 20448807 JDFXORKCCZHUNF-QFIPXVFZSA-N 429.992 4.231 10 50 IICA Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)c1 33315484 CPVNROLROIJTRQ-YBFXNURJSA-N 449.557 4.442 10 50 IICA COC(=O)COc1ccc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)cc1OC 1133820 KNUWLFARLNJDOM-PDGQHHTCSA-N 435.567 4.029 10 50 IICA COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)o1 2958367 MSZRNZDENGVCHQ-CPNJWEJPSA-N 444.443 4.016 10 50 IICA COc1ccc(O)c(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(OC)c(Cl)c2)c1 11974172 RQFMUASIXYBISZ-GOSISDBHSA-N 430.932 4.304 10 50 IICA CC(C)OC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc2c1CCCCC2 239305849 GBXXKKIGBLJUTA-DFEHZGFQSA-N 431.554 4.434 10 50 IICA COc1ccc(N2CCN(C(=O)CSCc3ccccc3Br)CC2)cc1 1096278 SBXBRCTWIMKTFO-UHFFFAOYSA-N 435.387 4.040 10 50 IICA COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC 2898633 LEZAIJNBPRUQDX-UHFFFAOYSA-N 428.444 4.287 10 50 IICA CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2Cc2cc(C)c(C)cc2O)CC1 248025220 GMAGUZRDLMCUCP-ZTCOLXNVSA-N 427.633 4.085 10 50 IICA O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cccc(OC(=O)c2cccs2)c1 666903 JNUIQGKVFFMDLX-GDNBJRDFSA-N 442.855 4.221 10 50 IICA NC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCCCC2 994537 QQLQWWLGERPELC-UHFFFAOYSA-N 443.388 4.069 10 50 IICA COCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(C)cc3)c3ccccc32)SC1=S 2695248 QECKEMOMIXWTCO-VXPUYCOJSA-N 438.574 4.150 10 50 IICA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1 9310039 PEFLKYREMZELIF-UNOMPAQXSA-N 431.404 4.138 10 50 IICA N=C1/C(=C\c2ccc3c(c2)OCO3)C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN12 16265059 HYENIRSLCSHJEO-CTKBPUIPSA-N 434.521 4.251 10 50 IICA COc1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)NC2=S)cc1 6645273 SRMFCIVXWYBWMY-JCMHNJIXSA-N 444.512 4.106 10 50 IICA O=C1N=C(Nc2cccc(C(=O)O)c2)S/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 22298921 XVWCAOUMDSZQPB-WOJGMQOQSA-N 434.429 4.425 10 50 IICA COc1ccc(CN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c(O)c1 32603333 SFNQJVQTVYXPFN-UHFFFAOYSA-N 433.460 4.237 10 50 IICA in-vitro COc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)cc1 15723019 CUGLMODKGGEERJ-PDGQHHTCSA-N 432.388 4.160 10 50 IICA O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 22022962 CIQUSMISRISDEP-MHWRWJLKSA-N 443.246 4.154 10 50 IICA O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1nc2ccccc2s1 1207971 RIKBFBCCSLJUHN-OQLLNIDSSA-N 429.523 4.275 10 50 IICA CCOC(=O)COc1c(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cccc1OC 16192872 CTBLSTJIIGQJJA-BOPFTXTBSA-N 447.509 4.182 10 50 IICA COc1cccc(N2CCN(Cc3c(O)ccc4occ(C(=O)c5ccco5)c34)CC2)c1 253413643 VHPWSYBRBBUOGJ-UHFFFAOYSA-N 432.476 4.293 10 50 IICA biogenic COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 1160708 AWAHDUZUFPJUAH-YVLHZVERSA-N 443.253 4.235 10 50 IICA O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1C(=O)O 2307251 HFWQABYFINSMAW-WJDWOHSUSA-N 446.937 4.268 10 50 IICA Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)c1 9310046 WMHIAEFTBISXOX-UNOMPAQXSA-N 431.404 4.138 10 50 IICA Cc1cc(NC(=O)CN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)no1 11565614 ANVUSERUYASKKP-SDQBBNPISA-N 428.322 4.130 10 50 IICA O=C(N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)c1cccnc1 6456944 HQTBWFTVQLAQHH-IBGZPJMESA-N 434.839 4.416 10 50 IICA COc1cccc(N2C(=O)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C(O)=NC2=S)c1 33313345 BKAKUFOVRQIUNW-UYRXBGFRSA-N 448.460 4.066 10 50 IICA COc1ccc(N2C(=O)c3ccccc3N(C)[C@H]2c2ccc(N3CCN(C)CC3)cc2)cc1 888095714 DHWIUTUMSWRALO-AREMUKBSSA-N 442.563 4.242 10 50 IICA O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)c1ccccc1O 2898242 JYSJQIHURMNOAN-AUWJEWJLSA-N 425.318 4.245 10 50 IICA Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(O)c(Br)c3)C2=O)c1 1214757 OMSZOJOXUNIEGS-AWNIVKPZSA-N 449.688 4.091 10 50 IICA CCCOc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1OCC 16156345 VIIKDNKEBZWVQQ-SFQUDFHCSA-N 439.424 4.289 10 50 IICA COC(=O)c1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2 938454 SBKQAXUBRATXQE-BZNIZROVSA-N 430.551 4.101 10 50 IICA COc1cccc(N2C(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C(O)=NC2=S)c1 1138875 BKAKUFOVRQIUNW-CPNJWEJPSA-N 448.460 4.066 10 50 IICA O=C1/C(=C/c2ccc(I)o2)SC(=S)N1Cc1ccccc1 1205877 ZCMWHIDGUNYIDU-WQLSENKSSA-N 427.288 4.286 10 50 IICA CCCN1C(=O)/C(=C\c2cc(Br)cs2)C(=O)N(c2ccccc2)C1=S 6172994 NMOBJGXSJKYLPD-XNTDXEJSSA-N 435.368 4.464 10 50 IICA O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(OCc2ccc(F)cc2)c1 1147290 HNGMYNYTFIAHGQ-FYJGNVAPSA-N 434.398 4.210 10 50 IICA O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)cc1 15799988 FXNAPFCKFHRYII-UNOMPAQXSA-N 436.851 4.174 10 50 IICA CCCCCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775971670 KOXFDKCNQFDZJG-SANMLTNESA-N 444.579 4.485 10 50 IICA Nc1c(Cl)cc(N2C(=O)c3ccc(Br)cc3C2=O)cc1Br 910464 JOMHKSZXLGBLBY-UHFFFAOYSA-N 430.483 4.248 10 50 IICA COC(=O)c1c(NC(=O)C[C@@H]2Nc3cccc4cccc(c34)NC2=O)sc2c1CCCC2 1049892 SQOGNPGJYNOEEQ-KRWDZBQOSA-N 449.532 4.328 10 50 IICA O=C1C[C@H](C2CCCCC2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1 217872727 ZCPUXNNLBRCRIX-CYBMUJFWSA-N 438.432 4.255 10 50 IICA biogenic COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)c1 2278048 LUHZVYHTXXUWRM-GDNBJRDFSA-N 449.351 4.004 10 50 IICA COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(OC(F)F)cc4)C3)CC2)cc1 20327470 XKKARMBGZSJNEY-OAQYLSRUSA-N 431.527 4.083 10 50 IICA COc1cccc(OCCCOc2c(/C=C3/SC(=S)NC3=O)cccc2OC)c1 2882659 MPFOKXBFUYZJBS-LDADJPATSA-N 431.535 4.041 10 50 IICA Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 17373745 KWWPMICWHSIGEB-SFQUDFHCSA-N 427.507 4.133 10 50 IICA O=c1oc2c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(O)ccc2c2c1CCC2 409414338 PIRSVPJCSIYDMW-GYAZBJMHSA-N 446.591 4.382 10 50 IICA biogenic O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(O)=NC(=S)N1c1ccc(Cl)cc1Cl 16676227 FUHDLJPFSULWAL-BJMVGYQFSA-N 438.248 4.279 10 50 IICA COc1cccc(-n2c(CN(C)Cc3ccc(OC)cc3O)nnc2SCC(C)C)c1 12246805 CBCLTOMJESDOJO-UHFFFAOYSA-N 442.585 4.370 10 50 IICA COc1cc(/C=C2/SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)ccc1OCc1ccccc1 13800100 PERNXZAKWQXXKK-BBDDYXILSA-N 438.549 4.354 10 50 IICA O=C1N=C(O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)N1 16957003 LYYGTWSHYFGSCQ-UHFFFAOYSA-N 428.444 4.434 10 50 IICA Nc1c(N2CCOCC2)cc(Nc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O 9311235 RYMUOZFAMQJHKG-UHFFFAOYSA-N 433.895 4.278 10 50 IICA COc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(=S)N=C2O)c(OC)c1OC 16977490 GGAQSFAWXZSNLV-UVTDQMKNSA-N 432.885 4.037 10 50 IICA CCOc1ccc(CNC[C@H]2C[C@@](C)(CO)N(CC)[C@H]2c2ccc(Cl)cc2)cc1CO 55107490 GROKSJGJABAWJF-ZODMCCGTSA-N 447.019 4.155 10 50 IICA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)cc1OC 16805301 RDUZOZHAFQVBAU-UNOMPAQXSA-N 437.546 4.388 10 50 IICA COc1ccc(OC)c(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c1 22109124 VYBUSGBNBBPGCO-RCCKNPSSSA-N 429.432 4.447 10 50 IICA COC(=O)c1ccc(/C=C2/C(=O)N(c3cccc(Cl)c3Cl)C(=S)N=C2O)cc1 2971584 MOPYNPRZFQCMHH-FMIVXFBMSA-N 435.288 4.452 10 50 IICA Cc1cccc(OCC2=NN3C(=N)/C(=C\c4c(C)[nH]c5ccccc45)C(=O)N=C3S2)c1 16248053 LLXGXCKBBYWBIY-DSBLIHRRSA-N 429.505 4.483 10 50 IICA COc1ccc(N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c([N+](=O)[O-])c1 16215616 FUOJHHAYZOERFC-UHFFFAOYSA-N 431.901 4.434 10 50 IICA O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccc(Cl)cc1 8817778 QTKYMZFFZYMFMJ-QGOAFFKASA-N 428.901 4.041 10 50 IICA CCOc1cc(OCC)c(/C=C2\SC(=S)N(CCOC)C2=O)cc1Br 15010758 SEBWHCGCZUKAPP-DHDCSXOGSA-N 446.388 4.094 10 50 IICA COc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1OC 15636505 DHPLJAWCRSRBAU-XSFVSMFZSA-N 429.432 4.447 10 50 IICA Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cc(C)n(C)c2C)C(O)=NC1=S 1186039 PAJZODMWYJWMJZ-OQLLNIDSSA-N 432.343 4.384 10 50 IICA CN1C(=O)C(=Cc2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)N(C)C1=S 1150262 LJQCRTVATRAPEL-UHFFFAOYSA-N 434.492 4.157 10 50 IICA CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 22171055 WGJPMUMDXMSQQA-QGOAFFKASA-N 441.534 4.387 10 50 IICA COc1ccc2c3c(n(-c4ccc(O)c(C(C)=O)c4)c(=O)c2c1OC)-c1ccccc1C3=O 824764636 VEPNNTHQRZOMBM-UHFFFAOYSA-N 441.439 4.128 10 50 IICA biogenic Cc1cccc(-n2cc(C(=O)OCC(=O)c3cc(C)n(-c4ccc(C)c(F)c4)c3C)nn2)c1 2325879925 MISOOWZPHLGSNX-UHFFFAOYSA-N 446.482 4.470 10 50 IICA Cc1ccccc1N1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(O)=NC1=S 33314442 UDFKXMZCKPWFKA-AQTBWJFISA-N 432.461 4.366 10 50 IICA CN(C)c1ccc([C@@H]2C=C(c3ccc(I)cc3)Nc3ncnn32)cc1 100716737 OKGXCOVMUDGKDQ-SFHVURJKSA-N 443.292 4.005 10 50 IICA CCOC(=O)c1cccc(N2C(=O)/C(=C/c3cc(OC)ccc3OC)SC2=S)c1 1149307 VBRQOLDSEXXEPI-PDGQHHTCSA-N 429.519 4.286 10 50 IICA COc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCN(c3ccc(OC)cc3)C2)cc1 12420419 ZCNSGNZUSVAMQQ-UHFFFAOYSA-N 428.492 4.326 10 50 IICA CCN1C(=O)/C(=C2\SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)c2ccccc21 16212790 VBIQQIFNSKPYNX-DQRAZIAOSA-N 431.561 4.348 10 50 IICA Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O 229968089 MTHKDCZYNZGXGA-TZRRMPRUSA-N 427.504 4.112 10 50 IICA CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)[C@@H]1/N=N/c1cccc(CO)c1 100505623 KZTRABRZANKBGQ-KGNHYALCSA-N 436.453 4.086 10 50 IICA CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Cl)c4)C3=O)o2)cc1 16677886 SJTRQCCBFHHSKL-UYRXBGFRSA-N 436.851 4.238 10 50 IICA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(N(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 137844045 SUZLDVKKXHHIIA-RBZQAINGSA-N 427.504 4.112 10 50 IICA O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 9311435 IQIBYKVPOKOEQH-PTNGSMBKSA-N 437.795 4.175 10 50 IICA O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 1175100 TZTYJKGZZICJIV-FOWTUZBSSA-N 425.872 4.101 10 50 IICA COc1ccc(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC 1189811 VZJNQUOZSKJUQC-MOSHPQCFSA-N 445.562 4.165 10 50 IICA O=C1C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 3129855 CTLPQOFNMVCCLB-UHFFFAOYSA-N 429.457 4.343 10 50 IICA COc1ccc(N2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)c([N+](=O)[O-])c1 16215621 MUEVCQPXPDMMBT-UHFFFAOYSA-N 447.491 4.145 10 50 IICA O=C1/C(=C/c2ccc(O)c(Cl)c2)C(O)=NC(=S)N1c1cccc(Br)c1 95393810 FVLCSRMDHQGSNL-WUXMJOGZSA-N 437.702 4.480 10 50 IICA COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C/NCc2ccccn2)cc1 100795452 REFYQLXNPRJQQI-XDJHFCHBSA-N 441.516 4.125 10 50 IICA Cc1cc(C(=O)NCCc2coc(-c3ccccc3)n2)c(C)n1-c1ccc2c(c1)OCCO2 116491097 WLKZLNRSLGTTQG-UHFFFAOYSA-N 443.503 4.493 10 50 IICA CCCCN(C)C(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 253412254 QJUUFMHWEVQJAL-VWLOTQADSA-N 430.552 4.047 10 50 IICA biogenic CCCN1C(=O)/C(=C2\SC(=S)N(C(C)C)C2=O)c2cc(Br)ccc21 2695305 WRSRNZPGHFNNOW-YPKPFQOOSA-N 425.373 4.186 10 50 IICA CCCCCOC(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 1766837 WOESNNSKQOLSAY-UVTDQMKNSA-N 428.373 4.384 10 50 IICA Oc1ccc(Cl)cc1CN1CCC[C@H](c2ccnc(SCCN3CCCC3)n2)C1 14952179 FOQZCAOWRNALAT-KRWDZBQOSA-N 433.021 4.403 10 50 IICA CCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)ccc1OS(C)(=O)=O 16192948 XVRTUEAHGRUNQY-PDGQHHTCSA-N 449.575 4.138 10 50 IICA Cc1ccc(C2=NN3C(=N)/C(=C/c4ccc(Br)cc4)C(=O)N=C3S2)cc1 2814074 MLMOHJZBLQOFJI-ACXWOISZSA-N 425.311 4.425 10 50 IICA CCOC(=O)COc1c(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cccc1OC 16193110 CFDBYWWFZFLLHE-PDGQHHTCSA-N 443.546 4.351 10 50 IICA CCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(N(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229977092 KRWAHTYTUHKDKY-ISJGIBHGSA-N 441.531 4.366 10 50 IICA COc1ccc(N2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)cc1 1111784 ZMWFQCBVBWXBSU-UHFFFAOYSA-N 429.879 4.414 10 50 IICA COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C)c3ccc(C)cc32)S1 4046801 DBQWLNUEQQKHKQ-UHFFFAOYSA-N 435.592 4.300 10 50 IICA COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(Br)cc1 1163557 DCPRCMVYYLHPTP-PDGQHHTCSA-N 428.282 4.335 10 50 IICA COC(=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 239274683 AOFOZLCGOQZXJB-AVVLXZEZSA-N 433.570 4.371 10 50 IICA O=C(COc1ccc(Cl)cc1)NC[C@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 1875255086 YCIQSMGGQHFUFS-CQSZACIVSA-N 428.838 4.260 10 50 IICA CC(=O)N1CCN(c2ccc(CNC(=O)c3ccccc3Oc3cccc(C)c3)cc2)CC1 799371071 CMUCJNGPWMFMMK-UHFFFAOYSA-N 443.547 4.386 10 50 IICA COc1cccc(/C=C2/Sc3scc(CC(=O)Nc4ccccc4C)[n+]3C2=O)c1O 33596498 YHYCMWQPKRCMKK-UHFFFAOYSA-O 439.538 4.026 10 50 IICA CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCCOc1ccc(OC)cc1 15800444 LDMKOPGJLBEHCA-UYRXBGFRSA-N 431.535 4.041 10 50 IICA Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl 2977989 DIRRTCCXTIEXDX-UHFFFAOYSA-N 444.343 4.219 10 50 IICA COC(=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 239274684 AOFOZLCGOQZXJB-IPJLKBMESA-N 433.570 4.371 10 50 IICA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC 2947080 XEKSMVDWGLBKTG-OQLLNIDSSA-N 449.290 4.457 10 50 IICA CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S 1218342 RPROQSMGPNNOED-AQTBWJFISA-N 430.526 4.454 10 50 IICA CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3OC)C2=O)cc1 1217867 BWCZPFZSZNXLJC-RGEXLXHISA-N 426.563 4.488 10 50 IICA COc1cccc(N2C(=O)/C(=C/c3c(C)[nH]c4ccc([N+](=O)[O-])cc34)C(O)=NC2=S)c1 2817678 DPHHVQGWYUIBSL-LICLKQGHSA-N 436.449 4.065 10 50 IICA COc1cccc(OCCCOc2ccc(/C=C3/SC(=S)NC3=O)cc2OC)c1 2878379 BSHXBDSLHKGEMF-XDHOZWIPSA-N 431.535 4.041 10 50 IICA CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2CC)c2cc(Br)ccc21 8444332 JJDPQUKIGIAZRZ-LGMDPLHJSA-N 438.325 4.476 10 50 IICA O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccccc1OCc1ccccc1F 15836280 VPGQSDKIFDDXQS-LGMDPLHJSA-N 434.398 4.210 10 50 IICA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)o1 15659898 NHGYLVJBTIRVNE-UNOMPAQXSA-N 447.403 4.368 10 50 IICA Cc1cc(Br)ccc1N1C(=O)/C(=C/C=C/c2ccccc2)C(=O)NC1=S 9933395 JRPIQLOVRDAIOH-ZCPHBQKFSA-N 427.323 4.145 10 50 IICA CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 18115510 UPKRAJVVJLFKFB-ZLNRFVROSA-N 447.922 4.457 10 50 IICA CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 95630005 PHMDQFHXSRWGJF-ZLNRFVROSA-N 447.922 4.457 10 50 IICA O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 1179715 BZDXTLOCRULRDI-DEDYPNTBSA-N 449.850 4.289 10 50 IICA CN1C(=O)/C(=C2\SC(=S)N(c3cccc(Br)c3)C2=O)c2ccccc21 2820947 DHVJSDGPISHVGJ-PFONDFGASA-N 431.336 4.202 10 50 IICA CCc1cc(=O)oc2c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(O)ccc12 409414122 NUUXJTHTKTWNJE-KCPSDCJVSA-N 434.580 4.456 10 50 IICA biogenic O=C(NN1C(=O)c2ccccc2N[C@H]1c1cc(Br)ccc1O)c1ccccc1 2748787 OJNVRZAMQFOENJ-LJQANCHMSA-N 438.281 4.066 10 50 IICA Cc1ccc(C(=O)N/C(=C\c2ccc(N(C)C)cc2)C(=O)NCCc2ccccc2)cc1 12447603 KEEGVIJSKSPEFY-PLRJNAJWSA-N 427.548 4.191 10 50 IICA O=C(COc1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 13894359 YDIQCGGHZRJASX-UHFFFAOYSA-N 436.261 4.242 10 50 IICA COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccccc4OC(F)F)C3)CC2)cc1 20363753 GJKZIFVJLLCSGX-OAQYLSRUSA-N 431.527 4.083 10 50 IICA CC(=O)N1CCc2cc(C(=O)NCc3ccc(N4CCC[C@H](C)C4)c(Cl)c3)ccc21 225707818 WVOZCQDQSZCSIK-INIZCTEOSA-N 425.960 4.415 10 50 IICA COc1cccc(O)c1CN(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 23358774 WXKPEFHZNOTXMZ-QFIPXVFZSA-N 429.649 4.343 10 50 IICA Cc1cc(-n2c(C)cc(/C=C3/SC(=O)NC3=O)c2C)ccc1I 15769680 HTOASFOEDCGLHJ-OVCLIPMQSA-N 438.290 4.331 10 50 IICA O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 1126191 IIBNBOUXOJSYET-WQRHYEAKSA-N 431.498 4.135 10 50 IICA CC(C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 22216194 WCWFJGINEIMFHI-GZTJUZNOSA-N 445.338 4.068 10 50 IICA Cc1cccc(COc2ccc(/C=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)cc2)c1 22310781 FWCKWHLCCBPVDZ-HZHRSRAPSA-N 426.472 4.236 10 50 IICA CCOC(=O)c1c(NC(=O)[C@H]2CC(Cl)=CC[C@H]2C(=O)O)sc2c1CCCCC2 2273700 AGNVPCNTOKYBED-OCCSQVGLSA-N 425.934 4.366 10 50 IICA COc1ccc(-c2csc(N3N=C(C)[C@@H](/N=N/c4ccc(C(=O)O)cc4)C3=O)n2)cc1 100343294 FIUUXVWPOYFVBS-IUBFCHALSA-N 435.465 4.392 10 50 IICA O=C1N=C(O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 17196291 WGAFYZVUWPXWDA-BOPFTXTBSA-N 437.795 4.379 10 50 IICA COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OC(C)C 1155184 IZKLAQOKJMLESP-RQZCQDPDSA-N 442.899 4.419 10 50 IICA CCN(CC)S(=O)(=O)c1ccc(N/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1 16672140 OXPHCRNBOYHDLR-ZHZULCJRSA-N 446.960 4.089 10 50 IICA COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C 12445269 LVPSZOMDFNQDOC-BHMTVCBESA-N 438.499 4.085 10 50 IICA O=C1NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C(=O)/C1=C\c1cccc(O)c1 16156371 KQOZIOVKQTYMCX-MOSHPQCFSA-N 448.862 4.291 10 50 IICA CC(=O)N1CCN(c2ccc(CNC(=O)c3ccccc3Nc3ccccc3)cc2)CC1 170605275 QPHZUMVHTXYXRS-UHFFFAOYSA-N 428.536 4.029 10 50 IICA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S 27533909 NWNRPXAZPNUBGV-KFXIKWRMSA-N 448.363 4.346 10 50 IICA CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)/C1=C\c1cc(OC)ccc1OC 1123646 UDSZVXQPMAYZIE-QNGOZBTKSA-N 437.492 4.370 10 50 IICA COc1cccc(O)c1CN1CCC(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1 12306778 NXMYXAJGGWJESB-UHFFFAOYSA-N 433.508 4.439 10 50 IICA CC(=O)Nc1ccc2c(c1)C(=O)OC2(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 9144765 BJHSOXWPUILWSX-UHFFFAOYSA-N 429.520 4.239 10 50 IICA Cc1ccc(COc2ccc3ccccc3c2C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 1150906 YZCVYZPDOCQNAR-UHFFFAOYSA-N 430.529 4.326 10 50 IICA COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccc(C)cc3)cc2)C1=O 2982461 ZBNPYGOHLACHTI-PXLXIMEGSA-N 442.471 4.249 10 50 IICA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc2ccccc2c1 1186433 IGAFZNREJVIBPO-UHFFFAOYSA-N 446.528 4.026 10 50 IICA COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CC[C@H](c1ccccc1)C2 13961615 FQCQJMWJRHSLFF-BBWFWOEESA-N 439.533 4.413 10 50 IICA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1 993919 GDGIDPLHJRZNAV-XSFVSMFZSA-N 449.304 4.490 10 50 IICA COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O 103266485 OWHBVKBNNRYMIN-UHFFFAOYSA-N 441.534 4.423 10 50 IICA in-vitro O=c1c(-c2ccccc2)coc2c(CN3CCN(Cc4ccccc4)CC3)c(O)ccc12 19793069 SQNHGCJNIXHJHG-UHFFFAOYSA-N 426.516 4.483 10 50 IICA biogenic CCOC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)o1 2966575 ZKUWHYBGNXQIBX-XMHGGMMESA-N 444.443 4.098 10 50 IICA Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1C1CC1 22310695 JXBVCJCQLHWCLT-YVLHZVERSA-N 444.354 4.034 10 50 IICA COc1ccc(OCCCOc2c(/C=C3/SC(=S)NC3=O)cccc2OC)cc1 2874268 DHAGHFMCSZUXIC-QGOAFFKASA-N 431.535 4.041 10 50 IICA COc1ccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)cc1 5578403 XMMZKMKWVWGWJS-UHFFFAOYSA-N 425.529 4.447 10 50 IICA COC(=O)c1ccccc1-c1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)o1 15768596 UYMVUDKUMIESQC-UYRXBGFRSA-N 444.443 4.016 10 50 IICA CCN1C(=O)/C(=C2\SC(=S)N(C3CCCC3)C2=O)c2cc(Br)ccc21 16730246 YGLKVAMXRIOAOU-PFONDFGASA-N 437.384 4.330 10 50 IICA O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1O 1197270 DVPOZLGNMSDJRM-WUXMJOGZSA-N 427.696 4.184 10 50 IICA COC(=O)CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)SC1=S 1218511 FHQMQAPSRMUBLR-UYRXBGFRSA-N 443.546 4.039 10 50 IICA COc1ccc(O)c(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)c1 12473603 MYNNLMDZGKJDLU-XMMPIXPASA-N 442.575 4.433 10 50 IICA O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cccn1-c1ccccc1 2980801 DUANMVYRDTXZJA-NTCAYCPXSA-N 426.259 4.451 10 50 IICA Cc1cc(C(=O)[C@H](C)OC(=O)c2ccnc(O)c2)c(C)n1-c1ccc(OC(F)F)cc1 769051458 HIAGPVMCKDEYDK-AWEZNQCLSA-N 430.407 4.224 10 50 IICA Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cccn2-c2ccccc2F)C(=O)NC1=S 1129030 JKAJJFDGWDGPGN-NTCAYCPXSA-N 439.899 4.410 10 50 IICA CC[C@@H]1CCCCN1C(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S 1143590 JEMUTZMUJIQXJD-YZYPPFLQSA-N 446.594 4.188 10 50 IICA CC[C@H](C)OC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc2c1CCCC2 239439285 ZRTARTCKEOUQGK-LGEZUQEUSA-N 431.554 4.434 10 50 IICA CCCCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775970773 CKNLQJYCCCZFDR-VWLOTQADSA-N 430.552 4.095 10 50 IICA CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)cc1 2981810 BPDWAFWVAOWESE-XSFVSMFZSA-N 435.867 4.196 10 50 IICA Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1ccc(I)cc1 15769663 OYDIRZQYCWCLSD-OQLLNIDSSA-N 438.290 4.365 10 50 IICA CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 100726738 PHMDQFHXSRWGJF-DNVJHFABSA-N 447.922 4.457 10 50 IICA O=C(N[C@H](c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1 6457064 MANLDORUDINMCM-LJQANCHMSA-N 434.839 4.416 10 50 IICA CC[C@@H](C)N1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S 2695335 LWLCPRBMYDXTQZ-WMUVVQJISA-N 425.373 4.186 10 50 IICA COc1cccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)c1 1806717 JOWPDPOORRVBNV-PFONDFGASA-N 447.335 4.186 10 50 IICA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2O)C1=O 137797266 OBCHLMTVSZBEEC-FDFHNCONSA-N 434.879 4.405 10 50 IICA Cc1cc(C(=O)NS(=O)(=O)c2cccc3cccnc23)c(C)n1-c1cccc(Cl)c1 1875344271 AHJQKCFVXUJCQT-UHFFFAOYSA-N 439.924 4.414 10 50 IICA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1 6645240 MVHAUBXZFQUXLM-HMAPJEAMSA-N 446.434 4.080 10 50 IICA COc1ccc(CCN2C(=O)/C(=C\c3cccc([N+](=O)[O-])c3)SC2=S)cc1OC 15684832 VUTRZRBGTZNAGK-LDADJPATSA-N 430.507 4.056 10 50 IICA COc1cc(/C=C2\C(=O)N(c3ccc(NC(C)=O)cc3)N=C2c2ccccc2)ccc1O 12379622 WIJRTCUVGNJOPY-STZFKDTASA-N 427.460 4.194 10 50 IICA CN(C)c1ccc([C@H]2C=C(c3ccc(I)cc3)Nc3ncnn32)cc1 100716734 OKGXCOVMUDGKDQ-GOSISDBHSA-N 443.292 4.005 10 50 IICA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCc4cccc(F)c4)c3)C2=O)cc1 6798473 ZIKSQZLMYKWSEK-HMAPJEAMSA-N 430.435 4.380 10 50 IICA COc1ccc(OCCCOc2c(/C=C3/SC(=S)N(C)C3=O)cccc2OC)cc1 15857361 SNDPVGABKAPNLO-XMHGGMMESA-N 445.562 4.383 10 50 IICA COc1ccc(Cl)cc1/C=C1\C(=O)NC(=S)N(c2cccc(Cl)c2Cl)C1=O 1176851 VVGFCZKYVSGXIG-DHZHZOJOSA-N 441.723 4.487 10 50 IICA CC(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccc(C)cc3N12 248379866 OFCMPHRWWYSXAE-UBFVSLLYSA-N 434.495 4.412 10 50 IICA COc1cc(-c2[nH]c(-c3ccc(N(C)C)cc3)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526390 DMWLCKLWXAQQGV-UHFFFAOYSA-N 433.464 4.158 10 50 IICA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC4CCCC4)c4ccccc34)[C@@H]21 1772501201 SKYKHCBCVGAKIA-AREMUKBSSA-N 442.563 4.237 10 50 IICA O=C(c1ccccc1)c1coc2ccc(O)c(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c12 253413112 TUYDETQIFLBEGM-MJGOQNOKSA-N 440.499 4.150 10 50 IICA biogenic c1ccc2sc(N3CCC[C@H](NC4CCN(c5ccc6c(c5)OCO6)CC4)C3)nc2c1 15078738 LEWGBCZYHISRKZ-SFHVURJKSA-N 436.581 4.252 10 50 IICA CS(=O)(=O)Oc1ccc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc1 16193163 CGUKIXDSQCVFBQ-DHDCSXOGSA-N 425.940 4.084 10 50 IICA Oc1ccc(Br)cc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1 19791479 QQJDDMSRVPMFDK-UHFFFAOYSA-N 429.280 4.491 10 50 IICA CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1 15746394 APGBVWZEIHDYNV-LDADJPATSA-N 440.546 4.177 10 50 IICA Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1cc(F)ccc1F 2860527 QIDHJCFZXVZQCU-UHFFFAOYSA-N 425.464 4.323 10 50 IICA COc1ccc(Br)cc1/C=C1/C(=N)N2N=C(c3ccccc3)SC2=NC1=O 15800517 CBBZMWLZBNJMCX-OIQQPNLJSA-N 441.310 4.125 10 50 IICA COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\NCc2ccccc2)cc1 102771098 HDEPBXLQEAZCMT-JWGURIENSA-N 428.448 4.028 10 50 IICA O=C1NC(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cccn1-c1ccccc1 2805811 RKORBQYROVHBEA-FOWTUZBSSA-N 426.259 4.451 10 50 IICA CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(N(CC)CC)cc3)C2=O)cc1 1225657 SIVQMBCEQXKWDA-XLNRJJMWSA-N 434.540 4.045 10 50 IICA CC(C)N1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S 1148255 QJIXDXGWMHJEQN-VBKFSLOCSA-N 439.587 4.455 10 50 IICA O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccn1-c1cccc(C(F)(F)F)c1 1149404 PTLJMZQIALBMSF-LDADJPATSA-N 443.356 4.302 10 50 IICA Cc1ccc(OCCOCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)cc1 2966002 UGIYQFMKGXZVGE-HMMYKYKNSA-N 429.563 4.300 10 50 IICA O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1 1216507 FYOGRPTVFSIXAA-BOPFTXTBSA-N 427.229 4.310 10 50 IICA Cc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1 19691351 FSRIYRBCFBXHBH-UHFFFAOYSA-N 435.398 4.450 10 50 IICA CN(C)c1ccc(/C=C/CN2CCC3(CC[C@H](CNC(=O)c4ccccc4)O3)CC2)cc1 11786629 VISLHQDOIJQNOT-ZHBSTKLQSA-N 433.596 4.209 10 50 IICA CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccccc1C 640796 LCWSYRBJKCGSFK-PXLXIMEGSA-N 428.488 4.434 10 50 IICA CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OCCCOc1ccc(OC)cc1 15857180 UNRWXLDLUFTYNM-XSFVSMFZSA-N 445.562 4.431 10 50 IICA CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 137841629 UPKRAJVVJLFKFB-YTFSRNRJSA-N 447.922 4.457 10 50 IICA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCCCCC2 239433034 XCVAABAQVYBWMI-LBTBCDHLSA-N 431.554 4.435 10 50 IICA COC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2 938456 SBKQAXUBRATXQE-BDJLRTHQSA-N 430.551 4.101 10 50 IICA CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nnc(C)s3)C2=O)cc1 13774952 MIHINEJWNCWXET-PTNGSMBKSA-N 432.596 4.029 10 50 IICA COc1ccc(N2CCN(C(=O)CSCc3ccc(Br)cc3)CC2)cc1 16426519 FCVLLXTUTSONSK-UHFFFAOYSA-N 435.387 4.040 10 50 IICA Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2S(=O)(=O)c2ccc(C)cc2)cc1 2878929 FETFACDCWHBMTA-UHFFFAOYSA-N 445.562 4.259 10 50 IICA CC(=O)N1CCc2cc(C(=O)NCc3ccc(N4CCC[C@@H](C)C4)c(Cl)c3)ccc21 225707796 WVOZCQDQSZCSIK-MRXNPFEDSA-N 425.960 4.415 10 50 IICA O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(Cc2ccccc2)C1=O 1907783 GJFMAFXKHJXJPC-PFONDFGASA-N 431.336 4.173 10 50 IICA COc1cc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc(OC)c1 691731 QVWNIVFQOBFKIP-UHFFFAOYSA-N 438.465 4.140 10 50 IICA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1 238899449 GLPRDMNJRZUXOQ-HJOGWXRNSA-N 427.504 4.112 10 50 IICA COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] 1161845 JTORMBMAMZVOOP-YBEGLDIGSA-N 432.354 4.491 10 50 IICA O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S 2281342 YWLDDBSYVUMQCK-WJDWOHSUSA-N 441.559 4.277 10 50 IICA Cc1ccc(N2C(=O)C[C@H](N3C(=O)/C(=C/C=C/c4ccccc4)SC3=S)C2=O)cc1 12377737 DNRROVRYDPUHRR-FGHGPBMPSA-N 434.542 4.085 10 50 IICA CC[C@H](C)c1ccc(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1 2954898 BCIJTSAVEIBVSM-INIZCTEOSA-N 447.560 4.148 10 50 IICA COc1ccccc1OCCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC 15857358 SNRBKDBJZXJHBA-XSFVSMFZSA-N 445.562 4.383 10 50 IICA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 238923574 OWNXZFIABYXDMT-SMIHKQSGSA-N 445.494 4.251 10 50 IICA COc1cccc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)c1O 12593738 DIFFTCUKBQYSGI-HSZRJFAPSA-N 442.575 4.433 10 50 IICA O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccc(C(F)(F)F)c1 15799800 VVLTYGTVQMKLIL-RIYZIHGNSA-N 439.187 4.134 10 50 IICA CCN(CC)c1ccc(/C=C2/SC(=S)N(C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 408822649 QEWASRXNYHMLGL-LDADJPATSA-N 441.534 4.483 10 50 IICA COc1ccc(CN[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cncn1 11879688 CCQVJHHYTIKQTB-HSZRJFAPSA-N 442.567 4.305 10 50 IICA CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 13915146 UVDOZLLCUFYVNR-XDHOZWIPSA-N 442.562 4.242 10 50 IICA CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 22171108 DFYQWNZJFAJQAF-QGOAFFKASA-N 441.534 4.387 10 50 IICA C[C@@H]1CN(c2ccc(CNC(=O)N3CCC[C@H]3c3ccc(O)cc3)cc2F)C[C@@H](C)O1 241776901 RTKPWBCKJZNRFU-YVHKJVDXSA-N 427.520 4.192 10 50 IICA O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccccc1C(=O)O 1150364 WJQXZAFRSDOXCD-PXYULHTISA-N 438.530 4.171 10 50 IICA CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)O)sc2c1C[C@@H](C)CC2 1180337 WMEVKHIFKJNYTR-CYZMBNFOSA-N 425.934 4.222 10 50 IICA COc1ccc(CCN2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)SC2=S)cc1OC 1189931 VUTRZRBGTZNAGK-PDGQHHTCSA-N 430.507 4.056 10 50 IICA O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(OCc2ccccc2F)cc1 15836482 RDNINCYCUDEZSY-AQTBWJFISA-N 434.398 4.210 10 50 IICA COc1ccc(CCN2C(=O)N=C(O)/C(=C/c3c(C)[nH]c4ccccc34)C2=O)cc1OC 1138369 QAZXQZJJVRLMQG-AQTBWJFISA-N 433.464 4.038 10 50 IICA O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Br)c1)N2 217683112 ITDQRMWGFUPFSL-LLGFUMIMSA-N 441.325 4.480 10 50 IICA C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c1cn(C(C)(C)C)nc1-c1ccc(F)cc1F 773760422 HLERFSDXPSZLCG-ZDUSSCGKSA-N 429.467 4.356 10 50 IICA CC(C)CCNC(=O)CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 888104789 MQKNNCUZOGGMCJ-UHFFFAOYSA-N 428.536 4.127 10 50 IICA COc1cccc(OCCCOc2c(/C=C3/SC(=S)N(C)C3=O)cccc2OC)c1 15857285 PPWBAAXCUOHCAJ-CPNJWEJPSA-N 445.562 4.383 10 50 IICA Cn1c(/C=C/c2cn(C)c3ccccc23)nc2ccc(I)cc2c1=O 9007877 ZGUHVASTGPSNPJ-JXMROGBWSA-N 441.272 4.200 10 50 IICA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC)cc4)c3C)C2=O)cc1 9076542 SRIADOJFJFHCPC-HAHDFKILSA-N 443.503 4.332 10 50 IICA COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)NC2=S)cc1 2878785 UJGLZKOHYJQTRS-LDADJPATSA-N 438.892 4.440 10 50 IICA COc1ccc(Oc2cc(NCc3ccc(N4CCC(CO)CC4)cc3)nc(C)n2)cc1 170595684 DTLCILPYZAJPKG-UHFFFAOYSA-N 434.540 4.407 10 50 IICA COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O 9016065 FCLMQVQZZHAGMW-LICLKQGHSA-N 427.888 4.055 10 50 IICA CN1CCC(N2CCC(CN(Cc3ccncc3)Cc3cc(Cl)ccc3O)CC2)CC1 19228536 MEERWKRFZGVLSX-UHFFFAOYSA-N 443.035 4.249 10 50 IICA CCOc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1 2840070 GGTSDJPEAVOBKX-YBEGLDIGSA-N 447.354 4.114 10 50 IICA CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Cl 1147558 YQCSSUPYTOHHFL-HLVNSREUSA-N 432.904 4.488 10 50 IICA Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 17373743 QOBDHUQYWFUUMA-SFQUDFHCSA-N 427.507 4.133 10 50 IICA CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)S1 1149166 FQOQXFLHXROERE-ZDLGFXPLSA-N 445.338 4.443 10 50 IICA COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCc2cccc(C(F)(F)F)c2)c(O)c1 11839892 XKDAIHMHLNGHRH-FQEVSTJZSA-N 448.485 4.338 10 50 IICA COC(=O)c1c(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CC[C@H](C)C2 938443 GLNQEKZUWJURTI-APPDUMDISA-N 441.553 4.038 10 50 IICA O=C1NN(c2ccccc2)C(=O)/C1=C1/C(=O)N(Cc2cccc3ccccc23)c2ccccc21 1089495 FHBFHZPQJBXDGB-OCOZRVBESA-N 445.478 4.218 10 50 IICA CCOC(=O)c1c(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)O)sc2c1CCCCC2 1177921 AGNVPCNTOKYBED-JSGCOSHPSA-N 425.934 4.366 10 50 IICA CCOC(=O)COc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1OC 15012053 AOQAJFPKIMYJGO-LDADJPATSA-N 435.567 4.171 10 50 IICA Oc1c(Br)cc(Br)cc1CN1CCN(c2ccccc2F)CC1 16662965 KTMRLHXVKTZQDB-UHFFFAOYSA-N 444.142 4.379 10 50 IICA COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1 967107 HUDLKZVIIXLCKO-RQZCQDPDSA-N 449.937 4.213 10 50 IICA Cc1c(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc2n1Cc1ccccc1 15799978 LABPGDYRHVMQDT-HMAPJEAMSA-N 439.471 4.253 10 50 IICA CCn1c(/C=C/N(C)c2ccccc2)[n+](CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21 777900 JIJQLPMPKBMIJJ-UHFFFAOYSA-N 438.495 4.369 10 50 IICA CCOc1cc(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)ccc1O 16683886 YMNPZTURDKTKKQ-MOSHPQCFSA-N 445.562 4.252 10 50 IICA CCC(=O)Oc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OC 15658732 DUDXCIOGDHKNNR-DHDCSXOGSA-N 442.855 4.168 10 50 IICA O=C1/C(=C/c2ccc(O)c(Br)c2)C(O)=NC(=S)N1c1ccc(Cl)cc1 95521279 QNVOLGHVLMNLGQ-KPKJPENVSA-N 437.702 4.480 10 50 IICA COC(=O)C1=CN(c2ccc(C)c(Cl)c2)c2cc(Br)ccc2S1(=O)=O 263619247 XRISMGRYJVLXNU-UHFFFAOYSA-N 442.718 4.351 10 50 IICA O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12 100005067 UHOKSCJSTAHBSO-UHFFFAOYSA-N 442.430 4.141 10 50 IICA in-vitro CN(C(=O)c1cccc(C(=O)NCc2cc(Br)ccc2O)c1)c1ccccc1 253418133 JXGJBAFROPPMSJ-UHFFFAOYSA-N 439.309 4.361 10 50 IICA CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)c1 1210677 VLMLUDYSBBWVRZ-XMHGGMMESA-N 434.473 4.496 10 50 IICA CCN1C(=O)/C(=C/c2cc(OC)ccc2OCCOc2ccc(OC)cc2)SC1=S 2811624 UFEIYXJNWDYDFG-ZHZULCJRSA-N 445.562 4.383 10 50 IICA O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1 8766291 UMCJCWDCMOSYKD-WJDWOHSUSA-N 447.925 4.478 10 50 IICA COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C 12445299 IHHLMAHPYOQRDU-KYYPIKSYSA-N 438.499 4.085 10 50 IICA O=C1c2ccccc2C(=O)C1C(c1cccc([N+](=O)[O-])c1)C1C(=O)c2ccccc2C1=O 100477346 WMQRPQPIISHDCC-UHFFFAOYSA-N 425.396 4.069 10 50 IICA CC(=O)N1CCN(c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccc(Cl)c(Cl)c3)cc2)CC1 225528052 KKZJCBHQNUSYPY-UXHICEINSA-N 446.378 4.082 10 50 IICA COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 1163665 FHUHNSYNOYEQFB-YBEGLDIGSA-N 428.828 4.134 10 50 IICA COc1ccc(O)c(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 23374934 DSLMRCXEXGHJEU-NRFANRHFSA-N 449.517 4.206 10 50 IICA Cn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21 16213764 YUTMQZIVKUUKBP-CXUHLZMHSA-N 429.423 4.028 10 50 IICA Cc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)n1-c1ccccn1 914846706 VYJOIKMRNOWFGO-UHFFFAOYSA-N 428.458 4.470 10 50 IICA CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCc1ccccc1[N+](=O)[O-] 22309559 UMCSOOFIDSKMPK-WQRHYEAKSA-N 430.507 4.404 10 50 IICA Nc1cccc2c1C(=O)c1cccc(-c3ccc(N)c4c3C(=O)c3ccccc3C4=O)c1C2=O 25559071 ZDQTUBSLGAUQEV-UHFFFAOYSA-N 444.446 4.069 10 50 IICA O=C(COc1ccc(Cl)cc1)NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 1875255085 YCIQSMGGQHFUFS-AWEZNQCLSA-N 428.838 4.260 10 50 IICA COc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1Cl 1220426 JPNBPPSIIRVDRV-YFHOEESVSA-N 441.723 4.487 10 50 IICA CCCCc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)s1 17123672 FYYIPOLPVYCRQM-QINSGFPZSA-N 446.623 4.419 10 50 IICA COc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1OC 1509802 DWWMPKKKPIQMPW-UHFFFAOYSA-N 444.512 4.452 10 50 IICA Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccc(N2CCCC2)cc1 13674008 ISJXLPIPUDFLTG-UHFFFAOYSA-N 449.576 4.326 10 50 IICA CC(=O)n1cc(/C=C2\C(=O)NC(=S)N(c3cccc4ccccc34)C2=O)c2ccccc21 16663549 QMBYSEIGPRXIGY-DEDYPNTBSA-N 439.496 4.286 10 50 IICA COC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)o2)cc1 32654827 NQPFGDJTAAWMQV-GJXXPDGXSA-N 436.493 4.398 10 50 IICA Oc1ccc(-c2cnccn2)cc1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 12078623 LOGFTUSATXEZFQ-UHFFFAOYSA-N 429.442 4.352 10 50 IICA Cc1ccc(C2=NC(=O)/C(=C3/C(=O)N(C)c4c(C)cc(Br)cc43)S2)cc1 22023354 STPOYVUWYBAPEV-ICFOKQHNSA-N 427.323 4.474 10 50 IICA COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] 1161829 XWTWHVUXSIIEFL-GDNBJRDFSA-N 428.828 4.134 10 50 IICA CC[C@@H](C)c1ccc(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1 2954897 BCIJTSAVEIBVSM-MRXNPFEDSA-N 447.560 4.148 10 50 IICA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 238923575 OWNXZFIABYXDMT-VXNXHJTFSA-N 445.494 4.251 10 50 IICA O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(F)cc1 1005447 RNZDGABZLXWWHG-LDADJPATSA-N 425.872 4.101 10 50 IICA CCOc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccco2)cc1 768412615 YGIUFOZFNFACFJ-UHFFFAOYSA-N 437.477 4.312 10 50 IICA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1C 2736176 IKONIBMODBLOQM-UDWIEESQSA-N 444.443 4.236 10 50 IICA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1ccc(F)cc1 888105143 XUERVIKEOOJMGS-UHFFFAOYSA-N 438.462 4.352 10 50 IICA O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc(Br)c1 1171484 DUFCNBNKLMOAST-KPKJPENVSA-N 440.080 4.422 10 50 IICA Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(CC(C)C)s3)C2=O)cc1 2365328 UPPGAFNSAZAINS-PTNGSMBKSA-N 446.623 4.275 10 50 IICA CCCCN1C(=O)/C(=C2\SC(=S)N(CC)C2=O)c2cc(Br)ccc21 16731369 DOJUGMZFPZXFGT-YPKPFQOOSA-N 425.373 4.187 10 50 IICA Cc1cc(C)cc(N2C(=O)N=C(O)/C(=C\c3ccc(I)o3)C2=O)c1 8768280 XITBPXBCNSIDHY-MDWZMJQESA-N 436.205 4.008 10 50 IICA COC(=O)c1ccc(/C=C2/N=C(c3ccc(OC)cc3)N(c3ccc(F)cc3)C2=O)cc1 1212845 FJRIFFNEUYUWCX-PXLXIMEGSA-N 430.435 4.455 10 50 IICA CC[C@@H](C)c1ccccc1OCCn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 1219091 JQQNHZVUEOVXHK-MRXNPFEDSA-N 447.560 4.148 10 50 IICA O=C(O)CSc1cc(NS(=O)(=O)c2cccc3cccnc23)c2ccccc2c1O 2685508 VLNZGUJFOJIUFV-UHFFFAOYSA-N 440.502 4.071 10 50 IICA CCc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(CC)cc3)cc2)cc1 1200612 SSAKMKYFPROWOX-UHFFFAOYSA-N 444.578 4.413 10 50 IICA O=C1N=C(O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(Sc2ccccc2)o1 8738748 JVMNIUOAKSQUPT-LFIBNONCSA-N 434.429 4.030 10 50 IICA O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1 1150907 REKMQJYETOXPRJ-VZGYRVSQSA-N 438.530 4.171 10 50 IICA N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(C(F)(F)F)=NN12 9065577 LXHNPGGIZRPTPA-ZIRJYKHSSA-N 435.343 4.036 10 50 IICA Nc1c(S(=O)(=O)O)cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O 13831235 ZHQRPIRGSWEALJ-UHFFFAOYSA-N 444.468 4.188 10 50 IICA in-vitro Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)N2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)c1 1875253679 YKGLDFRMMXYEKN-UHFFFAOYSA-N 445.350 4.327 10 50 IICA COc1ccc(C2=N/C(=C/c3ccc(OC)c(OC)c3)C(=O)N2c2ccc(O)cc2)cc1 1218870 GDZYMDXQCBPUJV-KGENOOAVSA-N 430.460 4.253 10 50 IICA Cc1ccc(-c2ccc(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)o2)c([N+](=O)[O-])c1 32694346 ILYQNFNUADOPGS-MHWRWJLKSA-N 432.479 4.229 10 50 IICA O=C(NN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S)c1cccnc1 1242723 WDUVHTZGHXGWNJ-DEDYPNTBSA-N 447.541 4.207 10 50 IICA COc1ccc(O)c(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)c1 23373163 CSJHQHLEPAGKEE-QFIPXVFZSA-N 429.649 4.343 10 50 IICA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)c(C)c1 137735339 OXOJCPIGDKKQKH-UBFVSLLYSA-N 441.531 4.421 10 50 IICA Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3ccccc3O)N(c3ccccc3)O[C@H]2C1=O 229977627 OBCHLMTVSZBEEC-BHDDXSALSA-N 434.879 4.405 10 50 IICA c1ccc2sc(N3CCC[C@@H](NC4CCN(c5ccc6c(c5)OCO6)CC4)C3)nc2c1 15078736 LEWGBCZYHISRKZ-GOSISDBHSA-N 436.581 4.252 10 50 IICA O=C(O)CN1/C(=C\C=C2/SC(=S)N(c3ccccc3)C2=O)Sc2ccccc21 16213591 OUZFXLQMYQTECB-VRNBXGKJSA-N 426.544 4.474 10 50 IICA O=C1/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC(=S)N1c1ccccc1F 33311503 GVTGJAFMTPEBID-VBKFSLOCSA-N 436.424 4.196 10 50 IICA CN(C)c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cc1 710120 ORADGOBZYTVULL-LJQANCHMSA-N 444.329 4.058 10 50 IICA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(Cl)cc1 1189891 WITWWJZQBZACJC-YVLHZVERSA-N 446.937 4.299 10 50 IICA COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(C(=O)O)cc1 2983492 FHLYGDYSRTXJMB-YVLHZVERSA-N 442.265 4.025 10 50 IICA COc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N(c3ccccc3OC)C2=O)cc1 16511514 BJGJCTXTQIUSPJ-SILNSSARSA-N 444.512 4.452 10 50 IICA CCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1[N+](=O)[O-] 8384984 LZMQGEIGGNFJFI-NTEUORMPSA-N 449.294 4.209 10 50 IICA CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)NC1=S 9295981 QOQCLYSGPNOSPX-YBEGLDIGSA-N 435.318 4.245 10 50 IICA COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cc(C)n(-c2ccc(Br)cc2)c1C 17299686 RXYLUSUZSQBIEJ-WQRHYEAKSA-N 429.314 4.159 10 50 IICA CCOc1cc(/C=C2/SC(Nc3ccccc3Cl)=NC2=O)ccc1OCC(=O)O 9310332 WUZZHBRNZLLECX-LICLKQGHSA-N 432.885 4.285 10 50 IICA COc1cc(/C=C2/SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)ccc1OCc1ccccc1 13800097 PERNXZAKWQXXKK-CBCLUANDSA-N 438.549 4.354 10 50 IICA CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 15799938 ALQVMBWQMJOFCS-RQZCQDPDSA-N 432.954 4.448 10 50 IICA Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\SC(N(C)c2ccc(Cl)cc2)=NC1=O 101017285 MXYXHEJXOIDGNF-ICFOKQHNSA-N 442.884 4.010 10 50 IICA O=C(O)COc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1Cl 2986439 KCYBHGZVYYZHJY-BOPFTXTBSA-N 433.938 4.247 10 50 IICA CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(N(CC)CC)cc2)CN1Cc1ccc(Cl)cc1 19744940 NONXVEDPLJDLFA-VWNXMTODSA-N 443.035 4.055 10 50 IICA CCN1CCN(c2cccc(NC(=O)c3ccc4[nH]c5ccccc5c(=O)c4c3)c2)CC1 781030558 MXBZGZOFCSTYPU-UHFFFAOYSA-N 426.520 4.076 10 50 IICA CCOc1ccc(C2(CC(=O)Nc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1 1504363 UAMJSZRHUDBXBF-UHFFFAOYSA-N 429.472 4.440 10 50 IICA O=C(N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)c1cccnc1 6456950 HQTBWFTVQLAQHH-LJQANCHMSA-N 434.839 4.416 10 50 IICA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(C)C 9259991 SGGDCHOJRZGTAV-SXGWCWSVSA-N 428.872 4.111 10 50 IICA CCOc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(F)cc4)o3)C(=O)NC2=S)c1 15799815 KUTNZIKYPBYOPU-CPNJWEJPSA-N 436.464 4.316 10 50 IICA Oc1c(Br)cc(Br)cc1CN1CCN(c2ccccc2)CC1 16663092 FJTWQAZAZSEDAP-UHFFFAOYSA-N 426.152 4.239 10 50 IICA Cc1noc(C)c1COc1ccc(C(=O)N[C@@H](C)c2ccc(N3CCN(C)CC3)cc2)cc1 20616323 CXSVYRKNBQOHEB-SFHVURJKSA-N 448.567 4.113 10 50 IICA CCCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)SC1=S 6360031 RWZMUNBZKQWWOD-QGOAFFKASA-N 449.575 4.074 10 50 IICA COc1ccc(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC 13370635 VZJNQUOZSKJUQC-DEDYPNTBSA-N 445.562 4.165 10 50 IICA COC(=O)c1ccc(/C=C2/N=C(c3ccccc3F)N(c3ccc(OC)cc3)C2=O)cc1 1213343 DUOLCHUCYLSRJB-PXLXIMEGSA-N 430.435 4.455 10 50 IICA CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)NC1=S 9295902 SJASCKZHVAIXFJ-DHDCSXOGSA-N 437.746 4.369 10 50 IICA CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ncc(Br)cc1Br 17136170 WQDXMPSRBIRFRH-LCYFTJDESA-N 436.107 4.325 10 50 IICA COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)SC1=S 2980407 DHSCLVVQSZDOAR-UNOMPAQXSA-N 433.526 4.261 10 50 IICA O=C(O)c1ccc(COc2ccc(/C=C3/C(=O)N(c4ccccc4)C(=O)N=C3O)cc2)cc1 16266009 VUPVHPPYNMRRFH-KGENOOAVSA-N 442.427 4.471 10 50 IICA CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC 16156228 RKKFQJXGAQWHBZ-YVLHZVERSA-N 428.872 4.097 10 50 IICA in-vitro CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)nn(-c2ccc(Br)cc2)c1O 33319520 GCSPYXIFPSQZEA-PDGQHHTCSA-N 437.297 4.455 10 50 IICA CCOc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3C(=O)O)SC2=S)cc1 3069085 MHRHRVAKGTXMMV-WJDWOHSUSA-N 445.518 4.207 10 50 IICA Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 16248123 PUHWKVXKOKFASV-NDENLUEZSA-N 446.334 4.231 10 50 IICA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 1195199 GMSQHSMYDPMWBB-KGENOOAVSA-N 442.471 4.249 10 50 IICA CCCN1C(=O)/C(=C2\SC(=S)N(CC(C)C)C2=O)c2cc(Br)ccc21 16730289 ZCQDXMVFLDSNRT-PFONDFGASA-N 439.400 4.433 10 50 IICA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1 13655776 OERXBCCROVVZJG-AQTBWJFISA-N 428.535 4.021 10 50 IICA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S 1788206 NWNRPXAZPNUBGV-DFSFMLJYSA-N 448.363 4.346 10 50 IICA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 1217536 FGQJPFZWWLIGRA-YVLHZVERSA-N 448.953 4.284 10 50 IICA COc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c(OC)c1 15636033 AWXNYLOIODYDGG-STZFKDTASA-N 429.432 4.447 10 50 IICA COc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 263618495 UBISUBSSBJHBDW-UHFFFAOYSA-N 432.929 4.128 10 50 IICA C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1cn(C(C)(C)C)nc1-c1ccc(F)cc1F 773760418 HLERFSDXPSZLCG-CYBMUJFWSA-N 429.467 4.356 10 50 IICA Cc1ccccc1N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S 1228473 GIHJRKGIEDHBNS-PFONDFGASA-N 431.336 4.486 10 50 IICA CCC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 8757300 GODLRAGMYVGEGJ-DWKHYPNZSA-N 432.479 4.309 10 50 IICA COc1cccc(OCCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)c1 22257773 JYMIVKIBDKEKQX-DEDYPNTBSA-N 445.562 4.383 10 50 IICA O=C(N[C@@H](c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1 6457063 MANLDORUDINMCM-IBGZPJMESA-N 434.839 4.416 10 50 IICA O=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)S/C1=C/c1ccc(OC(F)F)cc1 20607874 IZRARXWSSDNCHD-CPNJWEJPSA-N 447.482 4.215 10 50 IICA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc(O)c(O)c1 2375364 XPVYWAPJBOLDNP-UHFFFAOYSA-N 438.896 4.369 10 50 IICA COc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)C(O)=NC2=S)cc1 1160856 DUEXXGKDBQSAFY-CPNJWEJPSA-N 448.460 4.066 10 50 IICA COC(=O)COc1ccccc1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O 1152662 AUAPPFQORUTSBW-RGEXLXHISA-N 427.547 4.072 10 50 IICA COc1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)cc1 15857078 LXDBHMYPNVVUSK-XSFVSMFZSA-N 445.562 4.383 10 50 IICA CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)O)sc2c1CCCCC2 4229225 AGNVPCNTOKYBED-GXTWGEPZSA-N 425.934 4.366 10 50 IICA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)OC(C)C)C1 239173845 OUQDCSTZHCGKIT-PUQNWLDYSA-N 431.554 4.290 10 50 IICA Cc1ccc(N2NC(=O)/C(=C/c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1Cl 6859703 VSDOZRVVYWGAPM-BOPFTXTBSA-N 438.892 4.391 10 50 IICA CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C1/C(=O)N(Cc2ccccc2)c2ccccc21 13914138 BQSVPWABLRJMPT-GHVJWSGMSA-N 437.455 4.108 10 50 IICA O=C1/C(=C\c2cc(Cl)ccc2O)C(O)=NC(=S)N1c1cccc(Br)c1 20436913 DQBHMCKUNXPXMC-QPEQYQDCSA-N 437.702 4.480 10 50 IICA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)C1=O 136132598 MTHKDCZYNZGXGA-KMDXXIMOSA-N 427.504 4.112 10 50 IICA CCc1cc(=O)oc2c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)c(O)ccc12 886025423 NUUXJTHTKTWNJE-LEQUEVMJSA-N 434.580 4.456 10 50 IICA CCOC(=O)COc1ccc(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)cc1 9296084 NDMNMXYBVZSWGE-HKWRFOASSA-N 441.574 4.463 10 50 IICA CCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)cc1OC 26771446 ITDPGNMDEFQEJZ-XCMFGDQWSA-N 429.519 4.121 10 50 IICA Cn1c(SCc2ccncc2)nnc1C1CCN(Cc2cc(Cl)ccc2O)CC1 12048559 VMJBZIMYCHNGQL-UHFFFAOYSA-N 429.977 4.241 10 50 IICA CCOc1ccc(NC2=NC(=O)/C(=C3\C(=O)Nc4ccc(Br)cc43)S2)cc1 1803090 HWGQMDJNQRJPOY-FOCLMDBBSA-N 444.310 4.253 10 50 IICA O=C(O)CCc1nc2ccc(-n3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)cc2[nH]1 828514271 RNESYIMRLWUNEW-UHFFFAOYSA-N 435.439 4.096 10 50 IICA biogenic O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1 8764043 KMJQRLFWICNYKU-RVDMUPIBSA-N 432.548 4.066 10 50 IICA Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=C2\SC(=S)NC2=O)cc1 16115864 AMMLRJXASLDSNQ-UNOMPAQXSA-N 441.555 4.405 10 50 IICA C[C@@H]1CN(c2ccc(CNC(=O)N3CCC[C@@H]3c3ccc(O)cc3)cc2F)C[C@@H](C)O1 225854113 RTKPWBCKJZNRFU-DRSNIGMVSA-N 427.520 4.192 10 50 IICA CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S 1827953 YPSZUDNHYHUVOF-NXVVXOECSA-N 445.363 4.197 10 50 IICA CC1=NN2C(=N)/C(=C/c3ccc(OCCOc4cc(C)cc(C)c4)cc3)C(=O)N=C2S1 13896579 PXXVFALUNLCSDZ-VAPLQANRSA-N 434.521 4.400 10 50 IICA O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1[N+](=O)[O-] 8714002 UMOUXVNUFWRYDM-WJDWOHSUSA-N 447.925 4.478 10 50 IICA N=C1/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N=C2SC(C34CC5CC(CC(C5)C3)C4)=NN12 16265063 GEXHFOWXBJYTJR-SEEYEMCASA-N 435.509 4.430 10 50 IICA CN(C)c1ccc([C@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 1211379 OJAMODUUQZKLLK-FCHUYYIVSA-N 445.906 4.159 10 50 IICA CCCCCN1C(=O)/C(=C2\SC(=S)N(C)C2=O)c2cc(Br)ccc21 2695521 CTSWTHUZMRWWGW-YPKPFQOOSA-N 425.373 4.187 10 50 IICA CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 2960961 JPRWREQIVYNBBZ-LICLKQGHSA-N 444.490 4.044 10 50 IICA O=C(CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)Nc1ccccc1[N+](=O)[O-] 15799733 MIEXUTLDBYZAGH-LFIBNONCSA-N 447.925 4.478 10 50 IICA CCOC(=O)COc1c(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cccc1OC 16267706 BGDPWUWDWGZHQW-YVLHZVERSA-N 447.509 4.182 10 50 IICA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCCC3)C2=O)cc1OC 8819478 GIJMYVTYEJIAMN-RGEXLXHISA-N 448.610 4.134 10 50 IICA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 15799724 DDAZRHOPEOZLFC-UHFFFAOYSA-N 434.904 4.171 10 50 IICA C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)cc1 252517916 VAOZHFOARDPBBC-NQERJWCQSA-N 441.959 4.035 10 50 IICA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc(Cl)cc1Cl 2898007 RHSJFMMYLJVGPY-UHFFFAOYSA-N 449.290 4.015 10 50 IICA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 238899452 GLPRDMNJRZUXOQ-SMIHKQSGSA-N 427.504 4.112 10 50 IICA O=C(O)CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S 2281341 YWLDDBSYVUMQCK-LFIBNONCSA-N 441.559 4.277 10 50 IICA COc1ccc(N2CCN(CC(=O)N3c4ccccc4CCc4ccccc43)CC2)cc1 54172784 GHJPBNOMQAQPEN-UHFFFAOYSA-N 427.548 4.281 10 50 IICA Cc1cc(C)c(S(=O)(=O)O)cc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O 100048111 DZCOAQKTFAIFRV-FMQUCBEESA-N 436.467 4.071 10 50 IICA endogenous,in-man Cc1c(N2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C 1231989 KPTBMWMHJAXFIB-ATVHPVEESA-N 425.510 4.029 10 50 IICA O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccn1 8718023 YYZTUAVSOITDLA-KAMYIIQDSA-N 448.367 4.074 10 50 IICA CCOc1ccc(/C=C2/SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1OC 12412020 MEQUTMWCGHUUBE-RCCKNPSSSA-N 441.528 4.026 10 50 IICA COc1cc(/C=C2\SC(Nc3cccc(Cl)c3C)=NC2=O)ccc1OCC(=O)O 6767287 STEJWUGRXOVRRT-MFOYZWKCSA-N 432.885 4.203 10 50 IICA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 169616066 GLPRDMNJRZUXOQ-SGNDLWITSA-N 427.504 4.112 10 50 IICA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 1186634 NVXQORVGPAQSES-UYRXBGFRSA-N 442.562 4.242 10 50 IICA N=C1/C(=C/c2cccc(Br)c2)C(=O)N=C2SC(Cc3ccccc3)=NN12 15837869 QFJKHYCBUNLNDY-SRRKIXIOSA-N 425.311 4.311 10 50 IICA CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)O)cc21 33965037 AIOHJULCHGRPMK-UHFFFAOYSA-N 430.460 4.085 10 50 IICA Cc1cc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)O)cc3C2=O)c(C)c1 9439130 LUSFHWLMDSKSFX-UHFFFAOYSA-N 444.443 4.069 10 50 IICA N=C1/C(=C/c2ccc(Br)cc2)C(=O)N=C2SC(Cc3ccccc3)=NN12 15837897 JHULHRVOZFFGEG-SRRKIXIOSA-N 425.311 4.311 10 50 IICA Cc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1 19792865 XKKFZQBAZAPAPY-UHFFFAOYSA-N 448.441 4.366 10 50 IICA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)c1 229969847 VVTKWUUSERNDRC-TZRRMPRUSA-N 427.504 4.112 10 50 IICA O=C(c1ccccc1)c1cc(Cl)ccc1NCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 990287 UNSWGAAELQQYPG-UHFFFAOYSA-N 435.823 4.145 10 50 IICA COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2 1161589 ZWHYQHXWFCPQKZ-PXNMLYILSA-N 431.366 4.311 10 50 IICA O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(Cc2cccc(F)c2)c2ccccc12 15800006 GCTADRSAJQBNRB-MTJSOVHGSA-N 443.434 4.084 10 50 IICA O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O 334162600 CAUSUDHNCKFSMN-UNOMPAQXSA-N 449.850 4.006 10 50 IICA CC(C)CCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1772500618 ITRCHZHASLCUNJ-AREMUKBSSA-N 444.579 4.341 10 50 IICA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc(OCC)c2O)CC1 12593664 SESCWBOJVLPNPJ-UHFFFAOYSA-N 427.541 4.188 10 50 IICA CC1=NN(c2cccc3ccccc23)C(=O)/C1=C\Nc1ccc(C(=O)N2CCOCC2)cc1 15930140 CDWRTJHRIIVSQR-QJOMJCCJSA-N 440.503 4.031 10 50 IICA CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c1O 15010711 DGRJKAWNZDOSQR-BOPFTXTBSA-N 430.507 4.143 10 50 IICA CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21 8782432 DCVXPZDNLDPUES-UHFFFAOYSA-N 430.460 4.085 10 50 IICA O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 15837042 BPZYGICGBZZDQD-WJDWOHSUSA-N 442.855 4.093 10 50 IICA Cc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\SC(=S)NC2=O)c1 22228888 GXSDIECSCYTMJX-WQRHYEAKSA-N 430.507 4.158 10 50 IICA CCN(CC)c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 1154408 OMKADZKFXQXGOX-UYRXBGFRSA-N 427.501 4.347 10 50 IICA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1 2978587 QWWQGDIZEOPDSR-HZHRSRAPSA-N 442.471 4.249 10 50 IICA O=C1C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 3880679 XTBAMOKEOBNIBV-UHFFFAOYSA-N 440.500 4.347 10 50 IICA CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1cccc(OC(=O)c2cccs2)c1 100879849 ZHQHKCJWMGYQIQ-CPNJWEJPSA-N 432.457 4.472 10 50 IICA CCOc1cc(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)ccc1O 1188709 YMNPZTURDKTKKQ-DEDYPNTBSA-N 445.562 4.252 10 50 IICA COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CC[C@@H](c1ccccc1)C2 8955500 FQCQJMWJRHSLFF-BRWVUGGUSA-N 439.533 4.413 10 50 IICA CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Cl)c1OCC 15822377 DLIYCZFUYVRXRE-PTNGSMBKSA-N 449.290 4.457 10 50 IICA O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(Br)c1)N2 217683196 ITDQRMWGFUPFSL-CBGDNZLLSA-N 441.325 4.480 10 50 IICA COc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1 15722688 PRQNUTHGHXRDDV-PDGQHHTCSA-N 433.376 4.370 10 50 IICA COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\NCc2ccc(F)cc2)cc1 100854117 WXXNAQJFSCZWHF-JCMHNJIXSA-N 446.438 4.167 10 50 IICA COc1ccc(CCN2C(=O)/C(=C/C3=Cc4ccccc4OC3)SC2=S)cc1OC 1150251 CJOHYSIJRUMTIS-BKUYFWCQSA-N 439.558 4.467 10 50 IICA O=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)c1ccc(-c2ccc(F)cc2)cc1F 170621942 CDFTWECBLWIPJJ-UHFFFAOYSA-N 442.487 4.119 10 50 IICA O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1 1798931 IJMKESOCHONJBW-RVDMUPIBSA-N 432.548 4.066 10 50 IICA CCc1ccc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)cc1 1146615 BALZTTXHZPEAJW-QNGOZBTKSA-N 435.520 4.182 10 50 IICA CCOC(=O)c1cccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)c1 15836935 TVBNMVOPPHSHKS-HMAPJEAMSA-N 443.528 4.041 10 50 IICA CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2Cc2cc(C)c(C)cc2O)CC1 248025214 GMAGUZRDLMCUCP-HUVFLSCGSA-N 427.633 4.085 10 50 IICA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2cccc(F)c2)c1 1139534 XVEFAHOJFHNJSZ-KGENOOAVSA-N 432.476 4.236 10 50 IICA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(Cl)c1 1189504 PVURYIVWGSOHIN-MFOYZWKCSA-N 446.937 4.299 10 50 IICA COc1ccc(N2C(=O)c3ccccc3N(C)[C@@H]2c2ccc(N3CCN(C)CC3)cc2)cc1 888095717 DHWIUTUMSWRALO-SANMLTNESA-N 442.563 4.242 10 50 IICA O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2Cl)cc1 2814076 TUOVSEAFTNPTRV-DEDYPNTBSA-N 448.862 4.291 10 50 IICA Cc1c(N2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C 9334956 KPTBMWMHJAXFIB-SFQUDFHCSA-N 425.510 4.029 10 50 IICA CCOc1cc(/C=C2/C(=N)N3N=C(c4ccccc4Cl)SC3=NC2=O)ccc1O 13940199 LXPKSCNVLCYNIF-ANVLOLRKSA-N 426.885 4.112 10 50 IICA CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 95528654 UPKRAJVVJLFKFB-ZRBLBEILSA-N 447.922 4.457 10 50 IICA O=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 1176395 NEIVFUIEOSJVNE-XDHOZWIPSA-N 448.862 4.291 10 50 IICA Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(O)=NC1=S 1157219 UDFKXMZCKPWFKA-QGOAFFKASA-N 432.461 4.366 10 50 IICA COc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1O 16675856 CUABNDUAKHDGKO-UHFFFAOYSA-N 430.485 4.149 10 50 IICA O=C1NC(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(N2CCCC2)cc1 1151434 WEEILMIMMZVFCA-LFIBNONCSA-N 430.291 4.260 10 50 IICA CCN(CC)S(=O)(=O)c1ccc(N/C=C2\C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc1 16671982 CPBWAZMTZZLOCS-JCMHNJIXSA-N 440.569 4.052 10 50 IICA Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)c1 6886427 BAWHZXAVGAFSAV-UNOMPAQXSA-N 431.404 4.138 10 50 IICA COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cccc(OC)c2O)CC3)cc1Cl 12028313 YRTPHYAYSKZKKV-KRWDZBQOSA-N 430.932 4.304 10 50 IICA Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1 3861456 YYYARFHFWYKNLF-FMQUCBEESA-N 436.467 4.071 10 50 IICA in-vitro CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCCCCC2 239433033 XCVAABAQVYBWMI-DFEHZGFQSA-N 431.554 4.435 10 50 IICA COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C/NCc2ccco2)cc1 100795431 MBMMXFXAFOETOV-NBVRZTHBSA-N 430.489 4.323 10 50 IICA O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cc(Br)cs1 1101070 QGKBRZMEMYDXKK-WEVVVXLNSA-N 446.109 4.484 10 50 IICA CN(C)c1ccc([C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 1211382 OJAMODUUQZKLLK-YADHBBJMSA-N 445.906 4.159 10 50 IICA Oc1ccc(-c2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ncccn2)CC1 20166498 DYACCYSJGNAUBV-UHFFFAOYSA-N 431.927 4.373 10 50 IICA COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc2c1=O 19790364 GGENEVBNUNSZFW-UHFFFAOYSA-N 435.398 4.025 10 50 IICA O=C(NN1C(=O)c2ccccc2N[C@@H]1c1cc(Br)ccc1O)c1ccccc1 2748786 OJNVRZAMQFOENJ-IBGZPJMESA-N 438.281 4.066 10 50 IICA COc1cccc(O)c1CN(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 39489909 ZROSAOMKILVGTM-JOCHJYFZSA-N 442.575 4.433 10 50 IICA O=C1C[C@@H](C2CCCCC2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1 217872642 ZCPUXNNLBRCRIX-ZDUSSCGKSA-N 438.432 4.255 10 50 IICA biogenic CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O 1795377 PARJXZUDPJJTQA-SSZFMOIBSA-N 428.583 4.050 10 50 IICA CCn1c(-c2ccc(Br)cc2)cnc1SCc1nnnn1CC(F)(F)F 757936977 FBCVKWIAOFTGFC-UHFFFAOYSA-N 447.284 4.174 10 50 IICA CCOC(=O)c1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CCCC2 623626 SQGSBQLWMPEJMP-INIZCTEOSA-N 430.551 4.245 10 50 IICA O=C1/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC(=S)N1c1ccccc1F 1132030 GVTGJAFMTPEBID-FOWTUZBSSA-N 436.424 4.196 10 50 IICA O=C1NN(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1cccn1-c1cccc([N+](=O)[O-])c1 1129510 VVLKQUKOAQFNMK-WQRHYEAKSA-N 443.246 4.154 10 50 IICA COc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N=C2O)cc1C(=O)O 16225902 IPDGYHMKMOICBK-GHXNOFRVSA-N 435.219 4.207 10 50 IICA CCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccccc4C)cc3)C(=O)N=C2S1 9762230 PLPZVLWDSMRPQS-UQIYEGRLSA-N 434.521 4.482 10 50 IICA O=C1/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)SC(=S)N1Cc1ccccc1 11565617 UFIPKQNWSFZCSH-FOCLMDBBSA-N 442.612 4.319 10 50 IICA CC/C(NCCCn1ccnc1)=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F 100158124 BBPBHEXIFQRXET-SSZFMOIBSA-N 448.474 4.102 10 50 IICA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 6645241 BBRHFXGOVSVYHD-STZFKDTASA-N 446.434 4.080 10 50 IICA O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc(Cl)ccc1O 2919657 CALBVRUHQLUENT-IZZDOVSWSA-N 427.696 4.184 10 50 IICA CC(C)(C)c1cc(C(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc(C(C)(C)C)c1 3144261 QMNMEHIRQYBLBD-UHFFFAOYSA-N 448.519 4.250 10 50 IICA COc1ccc(CN[C@@H]2CCCc3c2cnn3-c2ccccc2F)cc1Cn1cccn1 20601533 QKQVILYTDNXJBH-JOCHJYFZSA-N 431.515 4.432 10 50 IICA CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC 22147911 KAHCVECNLJHZNJ-CXUHLZMHSA-N 428.872 4.031 10 50 IICA CC[C@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])c1ccccc1O 229642819 HPRJBFAPIXBQHH-QAPCUYQASA-N 433.530 4.284 10 50 IICA CC[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])c1ccccc1O 229642810 HPRJBFAPIXBQHH-CRAIPNDOSA-N 433.530 4.284 10 50 IICA O=C1NN(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 4062952 BLXOFAJPWVBGGZ-HYARGMPZSA-N 438.443 4.059 10 50 IICA O=C1N=C(O)N(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 17180037 VIYHSDMFNMTDHD-WJDWOHSUSA-N 437.795 4.379 10 50 IICA CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1 15978520 IHFNTDQDXPVXQM-QGOAFFKASA-N 440.546 4.177 10 50 IICA COc1cccc(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1O 20538330 GKGPZQKHJUQBNE-NRFANRHFSA-N 449.517 4.206 10 50 IICA Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(C)cc3)c(O)c(C)c2C)cc1 22135292 WEQQUKYTJKLEKB-UHFFFAOYSA-N 445.562 4.259 10 50 IICA Cc1ccc(/N=N\c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1 12405051 YYYARFHFWYKNLF-VXPUYCOJSA-N 436.467 4.071 10 50 IICA in-vitro O=S(=O)(Nc1nc(-c2ccc(I)cc2)cs1)c1ccccc1 170598674 PXEZMBGPZRWGNF-UHFFFAOYSA-N 442.303 4.216 10 50 IICA CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)cc1 1191197 ZLIYVWRDARUKMR-PDGQHHTCSA-N 440.546 4.012 10 50 IICA CCOC(=O)COc1c(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cccc1OC 16192862 OAMMMIUNTPWBCJ-PDGQHHTCSA-N 443.546 4.351 10 50 IICA O=C1c2ccccc2C(=O)c2c(NC(=O)C(F)(F)F)c(Cl)cc(Br)c21 16182899 ZCXYDDBTTNDFSH-UHFFFAOYSA-N 432.579 4.379 10 50 IICA COC(=O)CC1CCN(Cc2c(O)ccc3occ(C(=O)c4ccc(OC)cc4)c23)CC1 253412252 QJTYOHCSNKSIIJ-UHFFFAOYSA-N 437.492 4.153 10 50 IICA biogenic COC(=O)c1c(NC(=O)C[C@H]2Nc3cccc4cccc(c34)NC2=O)sc2c1CCCC2 1049894 SQOGNPGJYNOEEQ-QGZVFWFLSA-N 449.532 4.328 10 50 IICA Cc1cc2nc3s/c(=C\c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c(=O)n3c2cc1C 8407170 DUCBGKXNPZMMAP-XKZIYDEJSA-N 448.548 4.218 10 50 IICA CC(C)C1=NN2C(=N)/C(=C/c3cccc(OCCOc4ccccc4)c3)C(=O)N=C2S1 12382045 UILJCMZUADJGLZ-FBIWUZAXSA-N 434.521 4.420 10 50 IICA Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(F)cc1 1161121 JOLUIUQAYBWXLW-RGVLZGJSSA-N 437.471 4.204 10 50 IICA COc1cccc(O)c1CN1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 20232828 ALMMZULCUREUGB-FQEVSTJZSA-N 449.517 4.206 10 50 IICA CCOc1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)ccc1OCC(=O)O 13914739 IKYIWWLGOSAVDS-MFOYZWKCSA-N 448.397 4.374 10 50 IICA COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C/NCc2cccnc2)cc1 101326164 CVENUGUFIVTVBU-XDJHFCHBSA-N 441.516 4.125 10 50 IICA COc1ccc([C@H](NC(=O)Cc2ccccc2)c2ccc3cccnc3c2O)cc1OC 855589 VDNADKRFAFQSPT-DEOSSOPVSA-N 428.488 4.406 10 50 IICA COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cccc(OC)c2O)CC3)cc1Cl 12028316 YRTPHYAYSKZKKV-QGZVFWFLSA-N 430.932 4.304 10 50 IICA COc1cccc(O)c1CN1CCc2c(cc(Cc3ccccc3C)c(=O)n2CC2CC2)C1 14531688 JJSKRQHIZUODQH-UHFFFAOYSA-N 444.575 4.430 10 50 IICA O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccc(C(=O)O)c1 2228706 XOURRFJGUCGWGM-WJDWOHSUSA-N 446.937 4.268 10 50 IICA COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CC[C@@H](c1ccccc1)C2 8955497 FQCQJMWJRHSLFF-ZACQAIPSSA-N 439.533 4.413 10 50 IICA O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(C(=O)O)cc1 1774896 GULPBGYTWVTIST-WJDWOHSUSA-N 446.937 4.268 10 50 IICA COCc1cc(=O)c(O)c(-c2nc(-c3ccc(N(C)C)cc3)[nH]c2-c2ccc(OC)cc2)o1 1857526778 XSBRGBWOYPXDQV-UHFFFAOYSA-N 447.491 4.291 10 50 IICA Cc1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C1/C(=O)N(Cc2ccc(F)cc2)C(=S)N=C1O 16214283 JQGHUGGOQVJVGA-RQZCQDPDSA-N 438.440 4.191 10 50 IICA CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(N(C)C)c(Br)c1 100251762 YJMSUGYSQYAZJK-SXGWCWSVSA-N 428.286 4.019 10 50 IICA Cc1c(-c2cc(CN(C)c3ccc(OCCN4CCCC4)cc3)cc3c2OCO3)cnn1C 2325756240 COUOMVIQETYGIE-UHFFFAOYSA-N 448.567 4.235 10 50 IICA COCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S 2672160 NLQHLSJVCWZJDF-ZCXUNETKSA-N 444.965 4.105 10 50 IICA O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NC1CCCCC1 888104833 OUNHCNBYLKMCAQ-UHFFFAOYSA-N 440.547 4.413 10 50 IICA CC1CCN(C(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)CC1 1772500808 MBTDZCKVZOOLCU-AREMUKBSSA-N 442.563 4.047 10 50 IICA COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)ccc1OC(C)C 1131340 ZESHYSNTARHXSO-XNTDXEJSSA-N 444.940 4.276 10 50 IICA CCOc1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1 4507879 IHXKYZFXHUHUNR-QGOAFFKASA-N 430.526 4.454 10 50 IICA COc1ccccc1N1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC1=S 33311578 QDKREDKDAAOGCE-LGMDPLHJSA-N 448.460 4.066 10 50 IICA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 245311668 PWGSGXKGZUSYKQ-WXFUMESZSA-N 444.487 4.232 10 50 IICA COc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)-c3ccccc3C4)C(=O)NC2=S)cc1 16183802 GJMBAINMMRGTBX-XKZIYDEJSA-N 426.497 4.098 10 50 IICA CC(=O)c1cccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1 1228646 JCGIHPZJFBCESR-JLPGSUDCSA-N 427.504 4.365 10 50 IICA COc1ccc(OCCCOc2ccc(/C=C3/SC(=S)NC3=O)cc2OC)cc1 2878280 BFVFLPOINKNCNW-CPNJWEJPSA-N 431.535 4.041 10 50 IICA CCOc1cc(/C=C2\C(=O)N(c3ccc(C(C)C)cc3)C(=O)N=C2O)cc([N+](=O)[O-])c1O 15722682 YONQTOOOMNPVSB-SXGWCWSVSA-N 439.424 4.329 10 50 IICA CCOCCOC(=O)c1ccc(NC(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1 1745307 UIFRQVHMTFUIBI-UHFFFAOYSA-N 445.471 4.198 10 50 IICA CCOc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc(Cl)c1OC 16156327 AOXZHWIKGBAFEG-RIYZIHGNSA-N 445.815 4.162 10 50 IICA COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\NCCc2ccccc2)cc1 16114972 GLLDRGKFRYTSNX-QJOMJCCJSA-N 442.475 4.071 10 50 IICA CCN1C(=O)/C(=C2/C(=O)N(c3ccc4ccccc4c3)N=C2C)c2cc([N+](=O)[O-])ccc21 16193045 JLRDDCMLZGUCMY-QURGRASLSA-N 426.432 4.291 10 50 IICA COc1cccc(/C=C2/C(=O)NC(=S)N=C2O)c1OCc1ccc(Cl)cc1Cl 1175275 AIQXNFZBJHVIDU-UHFFFAOYSA-N 437.304 4.336 10 50 IICA C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S 8819286 VNJRMAWKUKKZSC-MBBDXHFBSA-N 438.324 4.383 10 50 IICA Cc1noc(C)c1COc1ccc(C(=O)N[C@H](C)c2ccc(N3CCN(C)CC3)cc2)cc1 20616321 CXSVYRKNBQOHEB-GOSISDBHSA-N 448.567 4.113 10 50 IICA O=C(CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)Nc1ccccc1C(=O)O 22228614 AQDMNHOXKAVQIH-LFIBNONCSA-N 446.937 4.268 10 50 IICA CCOc1ccc(CNC[C@@H]2C[C@](C)(CO)N(CC)[C@@H]2c2ccc(Cl)cc2)cc1CO 253382026 GROKSJGJABAWJF-FTBPSBKWSA-N 447.019 4.155 10 50 IICA CCn1c(/C=C/c2ccc(N(C)C)cc2)nc2ccc(I)cc2c1=O 9309932 BKAMOPWZDFUJRD-KPKJPENVSA-N 445.304 4.257 10 50 IICA C[C@H]1CN(c2ccc(CNC(=O)N3CCC[C@@H]3c3ccc(O)cc3)cc2F)C[C@@H](C)O1 225854092 RTKPWBCKJZNRFU-HYFFOGBASA-N 427.520 4.192 10 50 IICA COc1ccc(CN[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cncn1 11879689 CCQVJHHYTIKQTB-QHCPKHFHSA-N 442.567 4.305 10 50 IICA Cc1ccc(-n2c(C)ccc2C)c(C(=O)Nc2ccc(F)c(N3CCCS3(=O)=O)c2)c1 170623480 DQRHKEZZUYCILJ-UHFFFAOYSA-N 441.528 4.334 10 50 IICA COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2 1090838 WDMBQTGRBRQNEH-PXNMLYILSA-N 442.265 4.055 10 50 IICA C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)cc1 252517915 VAOZHFOARDPBBC-GQWLDOHISA-N 441.959 4.035 10 50 IICA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1 13548536 NGJJTHCPDGLWEK-XDHOZWIPSA-N 431.404 4.138 10 50 IICA CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1 1218697 IQPIPMYNJJYNLZ-AQTBWJFISA-N 430.526 4.454 10 50 IICA Cc1[nH]c2ccccc2c1/C=C/c1nc2ccc(I)cc2c(=O)n1C 9348272 HFEVXMSLGWEKPW-CSKARUKUSA-N 441.272 4.498 10 50 IICA COc1ccc(OCc2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1 652966 YMKAKVVLQURKJC-UHFFFAOYSA-N 432.520 4.245 10 50 IICA O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 1173046 GPMYZINBIBQWPV-LDADJPATSA-N 426.259 4.451 10 50 IICA CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2cc(Br)ccc21 16805421 ILLGGPXKVAGYKF-PFONDFGASA-N 449.351 4.180 10 50 IICA O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1C(=O)O 1214004 ZLDLRMXBPMWDMZ-LGMDPLHJSA-N 426.519 4.005 10 50 IICA COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(NC(=O)CCN5CCCCC5)cc43)c2c1 137055150 INQUULPXCZAKMS-XKZIYDEJSA-N 444.535 4.484 10 50 IICA in-vitro CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4ccccc4)c4ccccc34)[C@@H]21 1772501520 WYMKEPUGNDVFJK-AREMUKBSSA-N 436.515 4.427 10 50 IICA O=C(c1ccsc1)c1coc2ccc(O)c(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c12 225427571 ZRTTYZNDJPHTRS-WBVHZDCISA-N 446.528 4.212 10 50 IICA Cc1ccc(NC(=O)N[C@@H](C)c2ccc(N3CCN(C)CC3)c(F)c2)cc1-c1ncco1 2325742835 XANSYMHVJGYQAX-KRWDZBQOSA-N 437.519 4.424 10 50 IICA Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(N(C)C)cc3)C2=O)c1 226877801 VVTKWUUSERNDRC-KMDXXIMOSA-N 427.504 4.112 10 50 IICA CCCN1C(=O)/C(=C2/C(=O)N(CCC)c3ccc(Br)cc32)SC1=S 16730303 FAYUWCPXHWUSLW-YPKPFQOOSA-N 425.373 4.187 10 50 IICA Cc1cc(C(=O)COC(=O)c2nnc(O)c3ccccc23)c(C)n1-c1ccc(Cl)cc1 952961795 GDNXNWHONRWPRD-UHFFFAOYSA-N 435.867 4.436 10 50 IICA CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1Cl 2961069 RBIYRYBRJICDNU-RIYZIHGNSA-N 449.688 4.168 10 50 IICA COc1ccc(N2CCN(C(=O)c3ccc(CN4CCc5ccccc5C4)cc3)CC2)cc1 16156554 JXRLHXUKFHRASA-UHFFFAOYSA-N 441.575 4.216 10 50 IICA COc1ccc(N2CCN(CC(=O)N3c4ccc(OC)cc4C(C)=CC3(C)C)CC2)cc1 169681429 DGGDYNOERXSAEK-UHFFFAOYSA-N 435.568 4.055 10 50 IICA C/C(NCCCn1ccnc1)=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 13284773 HXDRKJHNSIWPDI-FXBPSFAMSA-N 442.548 4.198 10 50 IICA CCOc1ccc(C2(CC(=O)Nc3ccccc3)C(=O)c3ccccc3C2=O)cc1OC 753756 NWEVETBELBIZDC-UHFFFAOYSA-N 429.472 4.440 10 50 IICA Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4C)o3)C(=O)N=C2O)cc1C 13785749 ZWBKKOXXNQKGDN-UDWIEESQSA-N 444.443 4.441 10 50 IICA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1 15822986 OAIOEOFXQOIUIS-AQTBWJFISA-N 446.434 4.080 10 50 IICA COc1ccc(N2C(=O)/C(=C/c3ccc(Sc4ccccc4)o3)C(=O)NC2=S)cc1 1211448 MOWLUPGRECSTBR-QGOAFFKASA-N 436.514 4.271 10 50 IICA CCOC(=O)c1ccccc1-c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)o1 15768521 BWTIJZAEBZXCFF-ZHZULCJRSA-N 444.443 4.098 10 50 IICA COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc(OC(F)F)cc4)C3)CC2)cc1 20327475 XKKARMBGZSJNEY-NRFANRHFSA-N 431.527 4.083 10 50 IICA O=C1NC(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 1128586 GUFTZESLDUFUEB-NTEUORMPSA-N 448.281 4.399 10 50 IICA CC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1 16247967 LGVLOCAESARYJX-UCQKPKSFSA-N 441.487 4.272 10 50 IICA O=C1NC(=S)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 16225622 MTYKJBVLFLQCTC-ZSOIEALJSA-N 446.358 4.250 10 50 IICA CCOc1ccc(N2CCN(CCNC(=S)Nc3cc(C)ccc3Cl)CC2)cc1 16361901 GTZXHQPQSIOOBV-UHFFFAOYSA-N 433.021 4.156 10 50 IICA COc1ccc(CCN/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 3878236 YKUKYEJQNCGHDQ-HAVVHWLPSA-N 442.475 4.071 10 50 IICA O=C1N=C(O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1c1ccc2c(c1)OCO2 1174157 KDTGYMDKPQOJTL-MHWRWJLKSA-N 447.359 4.090 10 50 IICA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cc(Cl)ccc3O)C2)c(OC)c1 12459707 AOPSPADCEICVIV-KRWDZBQOSA-N 446.975 4.371 10 50 IICA COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1 1163013 HROTVLITXNAXOI-YBEGLDIGSA-N 428.828 4.134 10 50 IICA CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 1207505 MGPKIZIOCYHJDC-GZTJUZNOSA-N 438.281 4.090 10 50 IICA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(OC)c3)C2=O)cc1 1172902 UMSRRDXDACYOMJ-UYRXBGFRSA-N 442.562 4.324 10 50 IICA Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C(C)C)c(Br)c1O 6142721 WHBUJXVIOFIKBK-UHFFFAOYSA-N 429.292 4.296 10 50 IICA CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C)C(O)=NC1=S 1130294 KDPPMOGDDSBWAQ-RIYZIHGNSA-N 432.889 4.143 10 50 IICA COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(SC)cc1 1149240 HIBSYAHMJJWYIM-PDGQHHTCSA-N 425.506 4.303 10 50 IICA Cc1c(N2C(=O)/C(=C/c3ccccc3F)SC2=S)c(=O)n(-c2ccccc2)n1C 1214705 CKIFOCHSZSDWLM-ATVHPVEESA-N 425.510 4.029 10 50 IICA CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OCCCOc1ccccc1OC 15857282 NBYOLUVFGNUYRC-XSFVSMFZSA-N 445.562 4.431 10 50 IICA Cc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)s1 2298329 CTSGUZGUIVZGOF-LCYFTJDESA-N 438.987 4.120 10 50 IICA CCCCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775971838 OQSPKBOMVBXTED-VWLOTQADSA-N 430.552 4.095 10 50 IICA CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)S1 1132162 RBSQBOICCBDZBV-MFOYZWKCSA-N 449.301 4.274 10 50 IICA Cc1cccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)c2C)c1 15012828 FZLMITFLSNQAJW-BKUYFWCQSA-N 433.508 4.373 10 50 IICA COc1cc(C)ccc1OCCOc1c(/C=C2\SC(=S)N(C)C2=O)cccc1OC 16212498 UHWXURPLMIAQFM-UYRXBGFRSA-N 445.562 4.301 10 50 IICA COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(c5ccco5)SC4=NC3=O)c2C)cc1 22310399 BVRSXVUJSRJPBH-FZAWDKCWSA-N 445.504 4.363 10 50 IICA COc1ccc2ccc(OC)c(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2c1 1153888 DJXHEXNHPGMIBJ-XDHOZWIPSA-N 436.851 4.177 10 50 IICA Cc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1 253388119 YYYARFHFWYKNLF-UHFFFAOYSA-N 436.467 4.071 10 50 IICA Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1Cc1ccccc1 1149628 YRIAWNBIEFFIPL-FYJGNVAPSA-N 433.508 4.124 10 50 IICA CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(OC)cc3)c(OC)c2)SC1=S 2977558 GXKTYCOXXIZACM-ZHZULCJRSA-N 445.562 4.383 10 50 IICA CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nnc(CC)s3)C2=O)cc1 2290202 GAJQILBWPKIPTQ-QINSGFPZSA-N 446.623 4.283 10 50 IICA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(Sc4ccc(C)cc4)o3)C2=O)cc1 1200590 IWEGADIICZFASP-UYRXBGFRSA-N 434.473 4.414 10 50 IICA N=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N=C2SC(C(F)(F)F)=NN12 7004157 FWMQRZSYGKTTBD-NGLDULLHSA-N 435.343 4.036 10 50 IICA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc(N3CCCC3)cc1)CC2 12034365 NHWYVNJPDRNWBR-VWLOTQADSA-N 447.623 4.256 10 50 IICA COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CC[C@H](c1ccccc1)C2 13961617 FQCQJMWJRHSLFF-GVDBMIGSSA-N 439.533 4.413 10 50 IICA CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)S1 1152613 GXGFYEVWPUYUHD-MFOYZWKCSA-N 449.301 4.274 10 50 IICA CC(C)(C)OC(=O)NC1CCN(Cc2c(O)ccc3occ(C(=O)c4ccco4)c23)CC1 253412638 RPCUZWREKPUPPS-UHFFFAOYSA-N 440.496 4.452 10 50 IICA biogenic COc1ccccc1N1C(=O)/C(=C/c2cc(OC)c(OC(C)=O)c(OC)c2)SC1=S 16267599 VSYPYJYDUIVPQD-WQRHYEAKSA-N 445.518 4.044 10 50 IICA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)OC(C)C)C1 239173844 OUQDCSTZHCGKIT-AYMSOESYSA-N 431.554 4.290 10 50 IICA CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(OC)c3)C2=O)cc1 1218100 MZFMYJILKFJMTJ-UYRXBGFRSA-N 426.563 4.488 10 50 IICA CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O 15799918 AQWAYIOQTWSKJM-LCYFTJDESA-N 438.789 4.424 10 50 IICA O=C(O)CN1C(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)SC1=S 2990943 QQLNOBPXLXWNPV-GIJQJNRQSA-N 426.494 4.115 10 50 IICA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCCCC3)C2=O)cc1OC 8819476 BKUFSCPMKZKFSQ-CYVLTUHYSA-N 448.610 4.088 10 50 IICA COc1ccc(N2CCN(c3nc(=S)n(-c4ccccc4)c(C)c3C(C)=O)CC2)cc1 987115 GDPYWRWORXNXDP-UHFFFAOYSA-N 434.565 4.448 10 50 IICA CCCCN1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S 16730262 VPKARDAXXOERHZ-YPKPFQOOSA-N 425.373 4.187 10 50 IICA COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1 1209908 OKXCHESEHSFJPR-GDNBJRDFSA-N 449.351 4.004 10 50 IICA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCCCCC4)c4ccccc34)[C@@H]21 1775942424 LGDKZGPMTWDNFX-AREMUKBSSA-N 442.563 4.191 10 50 IICA O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)C(c1ccccc1)c1ccccc1 6142203 KNKQXJMGZSYPGW-RGEXLXHISA-N 431.542 4.146 10 50 IICA COc1cccc(OC)c1C(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1 8662678 GMTSNKIIFCBUMK-UHFFFAOYSA-N 432.520 4.245 10 50 IICA NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1 1165156 YSVKVJZPIOBMKV-GZTJUZNOSA-N 449.454 4.133 10 50 IICA Cc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2cccc3c2OCO3)SC1=S 1209767 BASPXQUIJQAOQF-PDGQHHTCSA-N 440.546 4.344 10 50 IICA CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1 17971933 OAKKFECLJAWBPG-WJDWOHSUSA-N 448.397 4.229 10 50 IICA CC(C)(C)OC(=O)N1CCN(Cc2c(O)ccc3occ(C(=O)c4ccco4)c23)CC1 218046269 ACFQTYKEPZAXKI-UHFFFAOYSA-N 426.469 4.015 10 50 IICA biogenic Oc1c(Br)cc(Br)cc1C1=NNC(c2ccncc2)=CS1 25560535 UEXVDMDNWNYAKS-UHFFFAOYSA-N 427.121 4.309 10 50 IICA Cc1ccc(NC(=O)N[C@H](C)c2ccc(N3CCN(C)CC3)c(F)c2)cc1-c1ncco1 2325742836 XANSYMHVJGYQAX-QGZVFWFLSA-N 437.519 4.424 10 50 IICA O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1 12513014 DNWWHNKBBQHULR-GDNBJRDFSA-N 448.367 4.074 10 50 IICA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCCCCC4)c4ccccc34)[C@H]21 1775971707 LGDKZGPMTWDNFX-SANMLTNESA-N 442.563 4.191 10 50 IICA CCOC(=O)c1c(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CCCC2 633919 ZGGYTHXENFBLNN-QGZVFWFLSA-N 441.553 4.182 10 50 IICA COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C 12445267 LVPSZOMDFNQDOC-OKIKLVOASA-N 438.499 4.085 10 50 IICA Cc1ccc(O)c(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)c1 5613684 IAQZPGKQKHHPQN-UHFFFAOYSA-N 425.529 4.453 10 50 IICA Cc1ccc(C2=NN3C(=N)/C(=C/c4cc(Br)ccc4O)C(=O)N=C3S2)cc1 8721907 HNYUUPHVMMZQHE-AJUKGGFZSA-N 441.310 4.131 10 50 IICA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 238899454 GLPRDMNJRZUXOQ-VXNXHJTFSA-N 427.504 4.112 10 50 IICA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)c(OC)c1 12459708 AOPSPADCEICVIV-QGZVFWFLSA-N 446.975 4.371 10 50 IICA COc1ccccc1OCCCOc1ccc(/C=C2/SC(=S)NC2=O)cc1OC 15857056 JXQZLVLDUDNPDJ-CPNJWEJPSA-N 431.535 4.041 10 50 IICA COc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc(OC)c1OC(C)=O 1065143 UDNTWTOSTVIYAP-RQZCQDPDSA-N 433.482 4.174 10 50 IICA COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCc4cccc(F)c4)c3)C2=O)cc1 6645272 ROYXPNDAERXLTL-HMAPJEAMSA-N 446.434 4.080 10 50 IICA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1 12621434 UULRYSGLSSLMQZ-QNGOZBTKSA-N 430.533 4.150 10 50 IICA COC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=S)N=C2O)c2ccccc21 15769119 XAUZMEPBLPIEQF-YBFXNURJSA-N 447.516 4.103 10 50 IICA CCOc1cc(/C=C2/C(=O)N(c3ccc(C)c(Cl)c3)C(=O)N=C2O)cc([N+](=O)[O-])c1O 15837396 ITHKKRRVOGERDQ-AWNIVKPZSA-N 445.815 4.168 10 50 IICA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S 1788203 NWNRPXAZPNUBGV-CNYBTUBUSA-N 448.363 4.346 10 50 IICA Cc1ccc(N2C(=O)C[C@@H](N3C(=O)/C(=C/C=C/c4ccccc4)SC3=S)C2=O)cc1 100848269 DNRROVRYDPUHRR-QZKJDMMHSA-N 434.542 4.085 10 50 IICA CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)c3c(OC(=O)OCc4ccccc4)ccc(O)c3C(=O)[C@H]12 252428156 RHXQREPTELGYAS-AZDCECEISA-N 434.444 4.084 10 50 IICA CCOc1cc(N(CC)CC)ccc1/C=C1\NC(=S)N(c2ccc(OC)cc2)C1=O 685210 KACRTWNPCGEAIX-ZHZULCJRSA-N 425.554 4.202 10 50 IICA C[C@@H](Oc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1)c1ccccc1 16212655 HXGJYYUVDGIFGQ-OZHVRZOASA-N 426.472 4.489 10 50 IICA O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NC12CC3CC(CC(C3)C1)C2 26466146 NQDAOWUHXYZKMX-RQZCQDPDSA-N 432.636 4.424 10 50 IICA CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(OC)cc2)C1=O 15686434 QTQOGECNMQICIB-XSFVSMFZSA-N 432.501 4.078 10 50 IICA COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2Br)C1=O 1208906 DYUJASKLDVLUKX-GDNBJRDFSA-N 449.351 4.004 10 50 IICA Cc1cc(N2C(=O)/C(=C/c3cn(C)c4ccccc34)C(=O)N=C2O)ccc1Br 1210956 ILCMMRKHZIIMGX-MHWRWJLKSA-N 438.281 4.120 10 50 IICA COc1ccccc1C(=O)NN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 1230972 BEQIPWHEKFHQNN-GDNBJRDFSA-N 449.351 4.004 10 50 IICA CCC(/C=C1/Sc2ccc(OC)cc2N1CC)=C1/SC(=S)N(CC(=O)O)C1=O 25575177 ZIJWUKZCGLJFHC-BNGODIFKSA-N 436.580 4.078 10 50 IICA COc1ccccc1N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S 1089941 RCLJXRBVBORDMS-PFONDFGASA-N 447.335 4.186 10 50 IICA CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OCCCOc1cccc(OC)c1 15857146 MNWDKVNAQYCRJC-DEDYPNTBSA-N 445.562 4.431 10 50 IICA COCCN(Cc1cc(Cl)ccc1O)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 55226029 HETLCHMGAYZBGZ-IBGZPJMESA-N 429.004 4.373 10 50 IICA Oc1c(O)c(Br)c(Br)c(Br)c1Br 638437 OAUWOBSDSJNJQP-UHFFFAOYSA-N 425.696 4.148 10 50 IICA biogenic CCCCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1775971837 OQSPKBOMVBXTED-RUZDIDTESA-N 430.552 4.095 10 50 IICA CN(C)c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cc1 710121 ORADGOBZYTVULL-IBGZPJMESA-N 444.329 4.058 10 50 IICA O=C(c1cc2c(Br)cccc2[nH]1)N(Cc1ccccc1O)C[C@H]1CCCO1 170630629 LSIDZVZAGVRPOR-OAHLLOKOSA-N 429.314 4.457 10 50 IICA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC(C)(C)C)c4ccccc34)[C@@H]21 1775970728 BTENBKAJVCOIHX-XMMPIXPASA-N 430.552 4.093 10 50 IICA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3C)[C@H]2c2ccc(N(C)C)cc2)C1=O 137680111 HZKSZEJINJBVJV-CCDWMCETSA-N 441.531 4.421 10 50 IICA Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccnc(O)c2)c(C)n1-c1ccc(OC(F)F)cc1 769051467 HIAGPVMCKDEYDK-CQSZACIVSA-N 430.407 4.224 10 50 IICA COC(=O)c1c(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CC[C@@H](C)C2 938446 GLNQEKZUWJURTI-DIFFPNOSSA-N 441.553 4.038 10 50 IICA O=C1/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC(=S)N1c1ccc(F)cc1 2993270 BRROCHWAWVAGNQ-PDGQHHTCSA-N 436.424 4.196 10 50 IICA COc1ccc(CN[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1Cn1cccn1 12581662 CLMICEWLGAGSON-HXUWFJFHSA-N 433.581 4.308 10 50 IICA CCN(CC)CCCN/C=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 100191005 NHOZSQILWMKKKX-HTXNQAPBSA-N 433.581 4.253 10 50 IICA CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1 2699540 SWKKUMHGKVWUBL-XLNRJJMWSA-N 448.592 4.391 10 50 IICA CCOC(=O)COc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cccc1OC 22310245 FKOJTWKGTGOUSV-PDGQHHTCSA-N 443.546 4.039 10 50 IICA CCCCC(=O)N[C@H](c1ccc(O)c(OCC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O 2816938 GHERYIJHPFMTRB-OAQYLSRUSA-N 439.468 4.349 10 50 IICA Cc1c(N2C(=O)/C(=C\c3ccccc3F)SC2=S)c(=O)n(-c2ccccc2)n1C 13591030 CKIFOCHSZSDWLM-SFQUDFHCSA-N 425.510 4.029 10 50 IICA Cc1cc(/C=C2\C(=O)N(Cc3ccco3)C(=O)N=C2O)c(C)n1-c1ccc([N+](=O)[O-])cc1 15799967 LORHGCFKNNOCKR-ODLFYWEKSA-N 434.408 4.098 10 50 IICA CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1OC 1146900 FQRBVEMDIKTYCV-VCHYOVAHSA-N 447.509 4.182 10 50 IICA CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2C(=O)COc2ccccc2)cc1 16424865 LNFCJYQNUBNNAN-UHFFFAOYSA-N 427.508 4.342 10 50 IICA Cc1ccccc1OCC1=NN2C(=N)/C(=C/c3c(C)[nH]c4ccccc34)C(=O)N=C2S1 4662477 IYUMQMJOKUDFEL-NUIIPWOLSA-N 429.505 4.483 10 50 IICA CCCCc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)s1 1806889 LRUYEYPEMVNNJG-OWBHPGMISA-N 432.596 4.111 10 50 IICA CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1 38562120 JRWROCIMSDXGOZ-UHFFFAOYSA-N 444.940 4.303 10 50 IICA investigational CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2cccc([N+](=O)[O-])c2)cc1 16425790 STSROOSUFGCPOG-UHFFFAOYSA-N 442.479 4.220 10 50 IICA O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1ccc(Br)cc1 13810596 KWMFGBBJRPQLKQ-RIYZIHGNSA-N 437.296 4.469 10 50 IICA CC[C@H](C)c1ccccc1OCCn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 1219092 JQQNHZVUEOVXHK-INIZCTEOSA-N 447.560 4.148 10 50 IICA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCc3ccccc3)C2=O)cc1 9030174 GMWMMJPQFABMAD-SILNSSARSA-N 440.590 4.036 10 50 IICA Oc1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1 19634424 CNAPXSVYNCJBGH-UHFFFAOYSA-N 440.179 4.235 10 50 IICA O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Cl 2998414 JXEMWYVBDYRLFO-CPNJWEJPSA-N 448.862 4.291 10 50 IICA CCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)cc1OC 26771447 ITDPGNMDEFQEJZ-WQJNHMDYSA-N 429.519 4.121 10 50 IICA CCOC(=O)c1sc(N/C=C2/C(=O)N(c3ccccc3)N=C2C)c(C(=O)OCC)c1C 100207838 DFQCVHUBOKWECB-FOWTUZBSSA-N 441.509 4.128 10 50 IICA O=C(c1ccccc1)c1coc2ccc(O)c(CN3CCN(Cc4cccnc4)CC3)c12 252497632 QLKAACWZSZZVHH-UHFFFAOYSA-N 427.504 4.082 10 50 IICA COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccccc1Cl 967117 YQJKLHKSEXGWOT-RQZCQDPDSA-N 449.937 4.213 10 50 IICA Oc1ccc(Cl)cc1CN1CCC[C@@H](c2ccnc(SCCN3CCCC3)n2)C1 14952173 FOQZCAOWRNALAT-QGZVFWFLSA-N 433.021 4.403 10 50 IICA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C)C2=O)cc1OC 1208059 BCMMVXPBTUDXDQ-UYRXBGFRSA-N 442.562 4.242 10 50 IICA CN(C)c1ccc([C@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 1211381 OJAMODUUQZKLLK-VXKWHMMOSA-N 445.906 4.159 10 50 IICA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O 1807267 YUPUBLDAPQVCIV-LGMDPLHJSA-N 442.610 4.359 10 50 IICA CC(=O)Oc1ccc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)c(OC(C)=O)c1 1206574 IAYOKSBXFAPKSE-CXUHLZMHSA-N 443.249 4.281 10 50 IICA N=C1S/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(Br)cc1 1005130 UBXPYGNONZIEIP-FNUYTPMSSA-N 444.354 4.341 10 50 IICA COc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c(OC)c1 1225781 JARHISIAHOYARE-UHFFFAOYSA-N 444.512 4.452 10 50 IICA CCCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S 1454928 NYCZPXGTMHCOHQ-SSZFMOIBSA-N 439.587 4.457 10 50 IICA Cc1cc(N2C(=O)N=C(O)/C(=C\c3ccc(C)c([N+](=O)[O-])c3)C2=O)ccc1Br 1211217 HJFDGOHQASQCGU-RIYZIHGNSA-N 444.241 4.481 10 50 IICA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(C)=O)cc4)o3)C2=O)cc1 6574129 NBVKTFBANKFACH-STZFKDTASA-N 428.444 4.378 10 50 IICA Cc1ccsc1/C=C1/SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O 33306057 UEATZPFCOWJWHA-LFIBNONCSA-N 427.576 4.260 10 50 IICA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Cl)c1O 15836927 YOOWGBRISIQJBG-KPKJPENVSA-N 435.263 4.073 10 50 IICA O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 15837625 CTEQJPXSFBXNJX-WJDWOHSUSA-N 443.843 4.303 10 50 IICA CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)O)sc2c1CCCCC2 1177920 AGNVPCNTOKYBED-TZMCWYRMSA-N 425.934 4.366 10 50 IICA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 1788211 AFRNHDVVLHZGOZ-DFSFMLJYSA-N 448.363 4.346 10 50 IICA COC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@H](C)C2 938455 SBKQAXUBRATXQE-MEDUHNTESA-N 430.551 4.101 10 50 IICA O=C1NC(=S)S/C1=C\c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1 2950103 KPUFSNNHTLPDAU-WQRHYEAKSA-N 427.528 4.096 10 50 IICA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cc(Cl)ccc3O)CC2)c1 12387303 FUNNMOFEJRSCRH-UHFFFAOYSA-N 444.959 4.334 10 50 IICA O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1C(=O)O 15746518 BMPHXHKWICNJIR-RVDMUPIBSA-N 432.548 4.066 10 50 IICA CCOc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1 632142 VNDCMEJPGGYTRO-UHFFFAOYSA-N 433.537 4.444 10 50 IICA COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1 16400879 WMVGPHMOBHQLAJ-UHFFFAOYSA-N 427.508 4.320 10 50 IICA COc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c(O)c1 14973929 GIDWWQBYSFETFF-UHFFFAOYSA-N 448.567 4.396 10 50 IICA CCc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)s1 2305212 IBAQQIODESNDJO-KAMYIIQDSA-N 432.596 4.029 10 50 IICA CC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S 8763417 BSNTVMXKBADNQE-BPKVKKHESA-N 432.479 4.228 10 50 IICA Cc1[nH]c2ccccc2c1/C=C1\C(=O)NC(=S)N(c2cccc(C(F)(F)F)c2)C1=O 16214085 ZFOOMFXBWKABDE-MHWRWJLKSA-N 429.423 4.326 10 50 IICA CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 22135492 XOSJOJNFPLCYCK-LDADJPATSA-N 443.956 4.026 10 50 IICA CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 640800 SPPGGXMEVZXJRK-PXLXIMEGSA-N 428.488 4.434 10 50 IICA O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCc1ccccc1 1183410 CSKMFDRBUYGIMX-JXAWBTAJSA-N 430.982 4.290 10 50 IICA Cc1ccc(C(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc1[N+](=O)[O-] 8450896 HNSWBGLUTLAZMW-UHFFFAOYSA-N 431.492 4.445 10 50 IICA COc1cccc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1O 20538327 GKGPZQKHJUQBNE-OAQYLSRUSA-N 449.517 4.206 10 50 IICA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1F 15836852 JMOUBPCUFNMZOW-RGEXLXHISA-N 432.476 4.236 10 50 IICA COc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 1009743 HFKLKBRDAIRWDK-PFONDFGASA-N 447.335 4.186 10 50 IICA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccc(C(F)(F)F)c1 14010750 QOZPUQBCKRSMMQ-NTEUORMPSA-N 439.187 4.134 10 50 IICA CC(=O)N1CCN(c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccc(Cl)c(Cl)c3)cc2)CC1 225528080 KKZJCBHQNUSYPY-VQTJNVASSA-N 446.378 4.082 10 50 IICA CCCCCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1775971669 KOXFDKCNQFDZJG-AREMUKBSSA-N 444.579 4.485 10 50 IICA COc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1 13810461 GBTWDVPHTXXPNR-ATVHPVEESA-N 433.376 4.370 10 50 IICA COc1ccc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1 16215604 WAZNQJUPJTZAGQ-UHFFFAOYSA-N 431.492 4.084 10 50 IICA Oc1ccc(-c2cncnc2)cc1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 12049015 GRIIXGAWABHTAY-UHFFFAOYSA-N 429.442 4.352 10 50 IICA Cc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)cc1[N+](=O)[O-] 1180244 SYTFAZMXPSFHPQ-VGOFMYFVSA-N 430.214 4.172 10 50 IICA O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccc2ccccc2c1 2949977 RQZQPWFKEYHUGK-PDGQHHTCSA-N 427.528 4.096 10 50 IICA CCCN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 2532922 HHJOIGMYQVFLLH-LGMDPLHJSA-N 437.546 4.406 10 50 IICA Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cc(C)ccn4)c3C)C2=O)c1 1137891 DAYTWUWGEJWQPA-FYJGNVAPSA-N 428.492 4.081 10 50 IICA CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 1213843 KGRAYCXMFLDDKM-NTEUORMPSA-N 449.688 4.168 10 50 IICA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 245326472 KRWAHTYTUHKDKY-UBFVSLLYSA-N 441.531 4.366 10 50 IICA O=C(N[C@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1 1135333 PUGAGAUHTRRUHD-OAQYLSRUSA-N 449.463 4.363 10 50 IICA O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1 15987985 SXEBXUSHYQFNOY-FLGOTCTISA-N 438.530 4.171 10 50 IICA CS(=O)(=O)Oc1ccc(Cl)cc1/C=C1\SC(=S)N(c2ccc(F)cc2)C1=O 16193259 WRHXHYFZXRUOTE-DHDCSXOGSA-N 443.930 4.223 10 50 IICA Cc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccc(C)cc3)c2C)cc1 828490 GATHNHXENHEIBR-UHFFFAOYSA-N 445.562 4.259 10 50 IICA COc1ccc(N2CCCN(C(=O)c3cc4ccc(OC(F)(F)F)cc4[nH]3)CC2)cc1 170651405 GPBJCTAVZDQJAF-UHFFFAOYSA-N 433.430 4.428 10 50 IICA O=C(CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)Nc1cccc(C(=O)O)c1 22228605 JZFIUVXJNCAABO-MHWRWJLKSA-N 446.937 4.268 10 50 IICA CSc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 1186477 RUGSJVZQCVYYJK-XNTDXEJSSA-N 433.352 4.002 10 50 IICA CN(C)Cc1nc2cc(-n3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)ccc2n1C 823717584 WLGKHWDOERETGE-UHFFFAOYSA-N 434.499 4.150 10 50 IICA biogenic CCC1=NN2C(=N)/C(=C\c3cccc(OCCOc4ccc(C)cc4)c3)C(=O)N=C2S1 16182946 OZUOXBGREMWXCJ-VKXGLNTFSA-N 434.521 4.482 10 50 IICA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2F)o1 22215796 IMNYNPRNJPOOPD-WJDWOHSUSA-N 427.229 4.310 10 50 IICA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC4CCCCC4)c4ccccc34)[C@H]21 253412995 SRTYPUUYWBWKLE-SANMLTNESA-N 442.563 4.237 10 50 IICA biogenic CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=NN1CCN(c2ccccc2F)CC1 252678293 DFRQZNOBWGIVBH-UHFFFAOYSA-N 425.464 4.313 10 50 IICA CCN1C(=O)C(=Cc2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C(=O)N(CC)C1=S 636489 LDBSMQYEDPAKPI-UHFFFAOYSA-N 445.972 4.135 10 50 IICA Cc1cccc(N2C(=O)/C(=C/c3ccc(OS(C)(=O)=O)c(Cl)c3)SC2=S)c1 2822816 XMWQFNQAICFFBD-YBEGLDIGSA-N 439.967 4.393 10 50 IICA Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(N(C)C)cc3)N(c3ccccc3C)O[C@H]2C1=O 137680014 HZKSZEJINJBVJV-ISJGIBHGSA-N 441.531 4.421 10 50 IICA CC(=O)N1CCN(c2ccc(CNC(=O)[C@H]3C[C@H]3c3ccc(Cl)c(Cl)c3)cc2)CC1 225528110 KKZJCBHQNUSYPY-PMACEKPBSA-N 446.378 4.082 10 50 IICA COc1cccc(O)c1CN(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 23358777 WXKPEFHZNOTXMZ-JOCHJYFZSA-N 429.649 4.343 10 50 IICA COc1ccc(-c2csc(N3N=C(C)[C@H](/N=N/c4ccc(C(=O)O)cc4)C3=O)n2)cc1 100343298 FIUUXVWPOYFVBS-FTGFMQHASA-N 435.465 4.392 10 50 IICA CC(=O)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccc(C)cc3N12 248379865 OFCMPHRWWYSXAE-DSNGMDLFSA-N 434.495 4.412 10 50 IICA Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c1 13799163 CPVNROLROIJTRQ-ODLFYWEKSA-N 449.557 4.442 10 50 IICA COC(=O)c1c(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CC[C@@H](C)C2 938445 GLNQEKZUWJURTI-PIGZYNQJSA-N 441.553 4.038 10 50 IICA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1O 22239175 QSYCRTOVGOHYHZ-ONNFQVAWSA-N 441.654 4.027 10 50 IICA CC(C)OC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc2c1CCCCC2 239305850 GBXXKKIGBLJUTA-LBTBCDHLSA-N 431.554 4.434 10 50 IICA COc1ccc(O)c(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)c1 23373166 CSJHQHLEPAGKEE-JOCHJYFZSA-N 429.649 4.343 10 50 IICA CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccc(OC)cc1 15800680 FIAGFRVKISFSRZ-ZHZULCJRSA-N 445.562 4.383 10 50 IICA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 1180362 IWXHZNSYASSHKK-PDGQHHTCSA-N 446.525 4.073 10 50 IICA CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 16160936 HSPDXBGLNANXNI-BOPFTXTBSA-N 433.376 4.065 10 50 IICA COc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1OC 8721787 VMHJTTZDAWNODE-XNTDXEJSSA-N 432.479 4.026 10 50 IICA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 1788208 AFRNHDVVLHZGOZ-CNYBTUBUSA-N 448.363 4.346 10 50 IICA CCOc1cccc(CN(CCOC)CC2CCN(Cc3ccccc3OC)CC2)c1O 15076922 XQAJRDXZJIPFOU-UHFFFAOYSA-N 442.600 4.160 10 50 IICA COC(=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 229950923 AOFOZLCGOQZXJB-NTLKJNNPSA-N 433.570 4.371 10 50 IICA CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 2199957 WHNBAOXMTYKNSA-VBKFSLOCSA-N 439.587 4.375 10 50 IICA COc1cccc(C(=O)Oc2c(Cl)cc(/C=C3\SC(=S)N(C)C3=O)cc2OC)c1 1118763 SDYMLWVXTRVPBW-SXGWCWSVSA-N 449.937 4.407 10 50 IICA O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Br)ccc2O)cc1 1125472 XAGGJULJTPKVCF-UHFFFAOYSA-N 440.344 4.024 10 50 IICA CCOC(=O)c1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)cc1 8837672 KZXWUELOUYCKOH-HMAPJEAMSA-N 443.528 4.041 10 50 IICA COc1ccc(O)c(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 23374933 DSLMRCXEXGHJEU-OAQYLSRUSA-N 449.517 4.206 10 50 IICA O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccc(Br)c1 1009696 USIIKMKRMPCCRR-DHDCSXOGSA-N 433.352 4.289 10 50 IICA Cc1ccc(/C=C2\SC(=S)N(CN3CCN(c4cccc(Cl)c4)CC3)C2=O)o1 15799907 IGCSRTXMIFJEFJ-PDGQHHTCSA-N 433.986 4.222 10 50 IICA O=C(O)c1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1 1926343 YJJLDFAQGHGQBL-UHFFFAOYSA-N 435.457 4.417 10 50 IICA COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cccc(Br)c1 653734 ZWXRHCOCPAZQET-RGEXLXHISA-N 426.310 4.364 10 50 IICA CN1CCCc2cc(CNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CCCC3)ccc21 170600580 GLWVVZXUHUIVOJ-UHFFFAOYSA-N 447.000 4.125 10 50 IICA O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2F)cc1 1160627 IKMQGDVWJVCERJ-KGENOOAVSA-N 430.435 4.067 10 50 IICA N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(C(F)(F)F)=NN12 6974983 PWJRNYQGCCMJTH-ZIRJYKHSSA-N 435.343 4.036 10 50 IICA COc1cccc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)c1O 12593734 DIFFTCUKBQYSGI-QHCPKHFHSA-N 442.575 4.433 10 50 IICA COc1ccc(N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)CC2)cc1 255945271 BTLVUBXLNBPTTE-UHFFFAOYSA-N 432.549 4.366 10 50 IICA O=C(c1ccsc1)c1coc2ccc(O)c(CN3CCN(Cc4cccnc4)CC3)c12 253413794 VRJUAVYFIANTQC-UHFFFAOYSA-N 433.533 4.144 10 50 IICA N=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N=C2SC(c3ccco3)=NN12 3005374 RSVGHNGWYBBQRI-VGCFXMIHSA-N 433.405 4.115 10 50 IICA Cc1ccc(C2=NN3C(=N)/C(=C/c4cccc(Br)c4)C(=O)N=C3S2)cc1 2998508 DKXJWNFBMVZMHI-ACXWOISZSA-N 425.311 4.425 10 50 IICA COc1ccc(O)c(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)c1 12473598 MYNNLMDZGKJDLU-DEOSSOPVSA-N 442.575 4.433 10 50 IICA CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCCc1ccccc1 16266090 ISBOEWNGAKERGD-XLNRJJMWSA-N 428.488 4.168 10 50 IICA COc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Cl 15722405 AHJBFKNSUPJHGF-WUXMJOGZSA-N 441.723 4.487 10 50 IICA CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)O)sc2c1C[C@@H](C)CC2 8861813 WMEVKHIFKJNYTR-WCFLWFBJSA-N 425.934 4.222 10 50 IICA O=C1N/C(=C/c2ccc(N3CCCC3)cc2)C(=O)N1Cc1ccc(Br)cc1 6457002 IMZGYXWRMYOFCS-CPNJWEJPSA-N 426.314 4.142 10 50 IICA CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)NC1=S 9295963 XDZPNIHNAJGCBB-BOPFTXTBSA-N 431.355 4.414 10 50 IICA Cc1ccc(C(=O)N/C(=C/c2ccc(N(C)C)cc2)C(=O)NCCc2ccccc2)cc1 2816298 KEEGVIJSKSPEFY-NCELDCMTSA-N 427.548 4.191 10 50 IICA CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C1=O 6378713 IMJJYDSLCLYZDR-GIJQJNRQSA-N 448.928 4.356 10 50 IICA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)o1 12382043 ANPFGPQMFDZZEU-PBGDOYKQSA-N 439.453 4.139 10 50 IICA CCN1C(=O)/C(=C\c2ccc(OCCOc3cccc(OC)c3)c(OC)c2)SC1=S 6470520 DXHDHBDRNCBFCQ-DEDYPNTBSA-N 445.562 4.383 10 50 IICA Cc1ccsc1/C=C1\SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O 12463208 UEATZPFCOWJWHA-WJDWOHSUSA-N 427.576 4.260 10 50 IICA COc1ccc(O)c(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(OC)c(Cl)c2)c1 11974180 RQFMUASIXYBISZ-SFHVURJKSA-N 430.932 4.304 10 50 IICA COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)ccc1C(=O)c1ccccc1 101727197 MVXDHYHRDQOJOX-HYARGMPZSA-N 440.455 4.431 10 50 IICA COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\C=C(c2ccc(Br)cc2)OC1=O 1206077 HZCZCLHOWIXPPV-NTUHNPAUSA-N 432.226 4.356 10 50 IICA COc1ccc2nc(SCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)[nH]c2c1 8925915 NEESTQZHMRAKRK-UHFFFAOYSA-N 443.484 4.078 10 50 IICA COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2cccc(C(F)(F)F)c2)c(O)c1 11839890 XKDAIHMHLNGHRH-HXUWFJFHSA-N 448.485 4.338 10 50 IICA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N4CCCCC4)c4ccccc34)[C@H]21 217767583 WNRJKJZXLTXFTK-SANMLTNESA-N 442.563 4.191 10 50 IICA biogenic CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC 1145764 RKKFQJXGAQWHBZ-LICLKQGHSA-N 428.872 4.097 10 50 IICA in-vitro Cn1c(/C=C/c2c[nH]c3ccccc23)nc2ccc(I)cc2c1=O 9046423 YYPPCLZNVSYIBT-RMKNXTFCSA-N 427.245 4.190 10 50 IICA CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(Br)c1O 13914920 JEDRPHWYZUKTTP-CHHVJCJISA-N 445.269 4.058 10 50 IICA O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cccc(C(=O)O)c1 1184232 GFFQDVIYYUBYKB-BOPFTXTBSA-N 444.509 4.144 10 50 IICA CCN1C(=O)/C(=C/c2ccc(OCCOc3ccccc3OC)c(OC)c2)SC1=S 2993980 NHSALDQBAYKGHU-ZHZULCJRSA-N 445.562 4.383 10 50 IICA Cc1ccc(Cl)cc1N1C(=O)N=C(O)/C(=C\c2cc(Cl)ccc2OCC(=O)O)C1=O 16226020 KFFXZMQFCWSHLT-VGOFMYFVSA-N 449.246 4.272 10 50 IICA CC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S 8763415 BSNTVMXKBADNQE-WFSQQTBHSA-N 432.479 4.228 10 50 IICA COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccc(Cl)cc1 12731335 PTZRHJKDNQVHKV-RQZCQDPDSA-N 449.937 4.213 10 50 IICA Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2\C(=O)N(Cc3ccco3)C(=O)N=C2O)c1C 15800136 SDXBQBUJDGVMFG-ODLFYWEKSA-N 448.435 4.406 10 50 IICA CCN1C(=O)/C(=C2\SC(N3CCCCCC3)=NC2=O)c2cc(Br)ccc21 15016796 DBHYGOVRDMRZFJ-NXVVXOECSA-N 434.359 4.032 10 50 IICA COc1cccc(O)c1CN1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 20232823 ALMMZULCUREUGB-HXUWFJFHSA-N 449.517 4.206 10 50 IICA CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 1217297 FMVYPNQMOQMKMI-ODLFYWEKSA-N 440.546 4.208 10 50 IICA CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccccc2Cl)c1C 14009254 GNDJOTGWJMTSFX-RGEXLXHISA-N 442.943 4.457 10 50 IICA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 229968112 SUZLDVKKXHHIIA-WXFUMESZSA-N 427.504 4.112 10 50 IICA O=C1NC(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(N2CCCC2)cc1 1173454 VDOUDBQCXNTQDF-WJDWOHSUSA-N 446.359 4.425 10 50 IICA Cc1cc(O)ccc1NS(=O)(=O)c1csc(-c2ccc(Br)cc2)n1 740701099 RADKBKDSTWRRQQ-UHFFFAOYSA-N 425.329 4.387 10 50 IICA CN(C)c1ccc([C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 1211380 OJAMODUUQZKLLK-FGZHOGPDSA-N 445.906 4.159 10 50 IICA COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)N3CCc4ccccc4C3)ccc12 2830689 GSNSZQXXSDUZND-UHFFFAOYSA-N 429.472 4.227 10 50 IICA aggregator Cc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1[N+](=O)[O-] 1172686 GYOSOSQLYUADGI-RIYZIHGNSA-N 430.214 4.172 10 50 IICA CC(C)Cc1nnc(NC(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)s1 12032395 MSXNICZQUNFFOJ-FMIVXFBMSA-N 438.625 4.028 10 50 IICA Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)N=C2S)cc1 8742846 BENSUKRITBUIIY-LDADJPATSA-N 432.457 4.196 10 50 IICA COc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)SC2=S)cc1 1207023 NGKULIIBGXIOEZ-WQLSENKSSA-N 443.287 4.299 10 50 IICA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc(N3CCCC3)cc1)CC2 12034368 NHWYVNJPDRNWBR-RUZDIDTESA-N 447.623 4.256 10 50 IICA CCOc1ccccc1/C=C1/C(=O)N(c2ccc(I)cc2)N=C1C 16115997 WYMKHHJIODBCQV-SFQUDFHCSA-N 432.261 4.496 10 50 IICA N=C1/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N=C2SC(c3ccccc3)=NN12 19799736 KDLXIVDOPBICPN-XKVLWOBQSA-N 442.456 4.312 10 50 IICA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(Cl)cc1Cl 1225782 MUILFSHWWWHGIW-NTUHNPAUSA-N 440.080 4.422 10 50 IICA O=C1NC(=S)S/C1=C/c1cc(Br)ccc1OCCOc1ccccc1 2997469 CLZSULVOOXBMPC-LFIBNONCSA-N 436.352 4.396 10 50 IICA CCCCOc1ccc(Br)cc1/C=C1/SC(=S)N(CCC(=O)O)C1=O 13880021 FCZLKGMTVPNUSR-GXDHUFHOSA-N 444.372 4.304 10 50 IICA O=C(CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)Nc1ccc(C(=O)O)cc1 22216072 OOWPMRNPEHSELQ-LFIBNONCSA-N 446.937 4.268 10 50 IICA CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)C1=O 6378715 UBLUEFMPLUDSER-CAOOACKPSA-N 436.892 4.486 10 50 IICA COc1cccc(N2C(=O)/C(=C\c3c(C)[nH]c4ccc([N+](=O)[O-])cc34)C(O)=NC2=S)c1 1138129 DPHHVQGWYUIBSL-YVLHZVERSA-N 436.449 4.065 10 50 IICA Cc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 14009782 OYRQTKBPXDYMEK-MTJSOVHGSA-N 434.427 4.234 10 50 IICA CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 100726737 PHMDQFHXSRWGJF-YTFSRNRJSA-N 447.922 4.457 10 50 IICA CSc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 726233 NYYOLJMVBBWTJA-XNTDXEJSSA-N 431.311 4.146 10 50 IICA Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4cccc([N+](=O)[O-])c4)S3)CC2)cc1Cl 9315577 JXBPFGJFZFEPHM-XDHOZWIPSA-N 442.928 4.349 10 50 IICA Cc1ccccc1CSc1nnc(CN(C)Cc2ccccc2O)n1C[C@H]1CCCO1 55073500 GYIRHAQKVGHMAY-OAQYLSRUSA-N 438.597 4.395 10 50 IICA COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(C(=O)O)cc1 3464421 HXZNUYJTKWTFOV-YVLHZVERSA-N 431.366 4.281 10 50 IICA CCOC(=O)c1c(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CCCC2 633917 ZGGYTHXENFBLNN-KRWDZBQOSA-N 441.553 4.182 10 50 IICA CCN(CC)c1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc1 1141677 IRFPBIFZSUJZSW-LGMDPLHJSA-N 427.957 4.326 10 50 IICA CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S 1160113 LJPBBXAGNVZHJQ-WQRHYEAKSA-N 430.507 4.404 10 50 IICA CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)cc1 2989618 SOOAGDSANNRJLL-GZTJUZNOSA-N 445.518 4.189 10 50 IICA CCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)C(=O)N=C2S1 13800353 UKOZUKQSNXCJEL-FQGGWLGYSA-N 438.484 4.442 10 50 IICA CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 18102842 PHMDQFHXSRWGJF-ZRBLBEILSA-N 447.922 4.457 10 50 IICA CS(=O)(=O)Nc1ccc(O)c(C(=O)Nc2ccc(Oc3ccnc4ccccc34)cc2)c1 733366795 MMNGRMFJUMEZBX-UHFFFAOYSA-N 449.488 4.357 10 50 IICA CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1 15835792 LBKMANUARCRHEH-XQNSMLJCSA-N 442.471 4.331 10 50 IICA Cc1cc(C(=O)NS(=O)(=O)c2cccc3cnccc23)c(C)n1-c1cccc(Cl)c1 1875344464 DNHUNEZUXMXNCM-UHFFFAOYSA-N 439.924 4.414 10 50 IICA CCN1C(=O)/C(=C2\SC(=S)N(CC(C)C)C2=O)c2cc(Br)ccc21 16730264 RKGYEWVICRHMSD-YPKPFQOOSA-N 425.373 4.043 10 50 IICA O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1ccc(Br)cc1 36662987 KWMFGBBJRPQLKQ-ZSOIEALJSA-N 437.296 4.469 10 50 IICA CCOC(=O)c1ccc2c(c1)nc(/C(Cl)=C/c1ccc(N(C)CCOC)nc1)n2CC 253425332 SNHMVDIJQSFTTH-AQTBWJFISA-N 442.947 4.447 10 50 IICA CCn1c2c(c3cc(C(=O)N4CCc5nc[nH]c5[C@H]4c4cccnc4)ccc31)CCCC2=O 952988948 FKLIJEAHNQOZQI-XMMPIXPASA-N 439.519 4.086 10 50 IICA Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1 13809757 LKTJNBQCLIXHPG-AQTBWJFISA-N 440.546 4.313 10 50 IICA CCN1C(=O)/C(=C2\SC(N(C)c3ccc(Cl)cc3)=NC2=O)c2cc([N+](=O)[O-])ccc21 15016801 GXNNCQUHUOPEIN-MSUUIHNZSA-N 442.884 4.092 10 50 IICA CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S 1480075 DNYFXWFJGXUMEQ-QINSGFPZSA-N 425.560 4.067 10 50 IICA COc1ccc([C@@H](NC(=O)Cc2ccccc2)c2ccc3cccnc3c2O)cc1OC 855590 VDNADKRFAFQSPT-XMMPIXPASA-N 428.488 4.406 10 50 IICA CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 1153614 KLNHNFXKSZEVOS-VVBXCHJUSA-N 428.872 4.192 10 50 IICA O=C(NN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)c1ccccc1O 1202929 VYULSCJENNCUES-ZSOIEALJSA-N 425.318 4.245 10 50 IICA Cc1cccc(COc2ccccc2/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 15836124 VEAXILWIRYAAOF-RGEXLXHISA-N 430.435 4.380 10 50 IICA CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 1153616 KLNHNFXKSZEVOS-HNEYUBDGSA-N 428.872 4.192 10 50 IICA CC(C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br 1153777 PGADWBXQAGHHTF-OQLLNIDSSA-N 447.260 4.042 10 50 IICA CCN(CC)c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1 1242696 VSWXYNCWQJKYMG-XMHGGMMESA-N 425.579 4.387 10 50 IICA O=C(NN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S)c1ccc([N+](=O)[O-])cc1 1230925 ZHIPEZJQQIQPKO-LDADJPATSA-N 435.486 4.294 10 50 IICA COCCN(Cc1cc(Cl)ccc1O)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 55226032 HETLCHMGAYZBGZ-LJQANCHMSA-N 429.004 4.373 10 50 IICA Cc1ccccc1OCC1=NN2C(=N)/C(=C/c3ccc(Br)o3)C(=O)N=C2S1 32666594 QRVMJMLZYMDAKB-JLZHIMPBSA-N 445.298 4.049 10 50 IICA COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)c1 13786036 DYAZSYUSRRURMU-MOSHPQCFSA-N 430.416 4.238 10 50 IICA CCn1c2c(c3cc(C(=O)N4CCc5nc[nH]c5[C@@H]4c4cccnc4)ccc31)CCCC2=O 952988930 FKLIJEAHNQOZQI-DEOSSOPVSA-N 439.519 4.086 10 50 IICA CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S 1159234 VMWRTHJXDGDFAF-WQRHYEAKSA-N 430.507 4.404 10 50 IICA O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc2c(c1)OCO2 1894849 MUPQBMANBITLKT-MHWRWJLKSA-N 432.548 4.097 10 50 IICA N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(c3ccco3)=NN12 16193665 RNGNUINCWXTCOY-QBILMKHKSA-N 433.405 4.115 10 50 IICA Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC1=S 1142599 RXTCBJWVQPKLFG-QGOAFFKASA-N 432.461 4.366 10 50 IICA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 1201465 LVHCNVDGVLSKAK-MOSHPQCFSA-N 446.434 4.080 10 50 IICA COc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C(O)=NC1=S 16225285 QDKREDKDAAOGCE-GHRIWEEISA-N 448.460 4.066 10 50 IICA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(Oc3ccccc3)nc12 2520581 SPZLIGOHWNFGIP-ATVHPVEESA-N 437.546 4.405 10 50 IICA CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1 15746343 GTHQYKCVZCYVTI-QGOAFFKASA-N 440.546 4.177 10 50 IICA Cc1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C1\C(=O)N(Cc2ccc(F)cc2)C(=S)N=C1O 38182935 JQGHUGGOQVJVGA-MFOYZWKCSA-N 438.440 4.191 10 50 IICA Cc1ccccc1CSc1nnc(CN(C)Cc2ccccc2O)n1C[C@@H]1CCCO1 55073495 GYIRHAQKVGHMAY-NRFANRHFSA-N 438.597 4.395 10 50 IICA Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccc4ccccc34)SC2=S)cc1 1215665 MCSFLAIKRZEEOD-UYRXBGFRSA-N 440.571 4.243 10 50 IICA CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OCc1ccccc1Cl 16213270 IUCMXVFUULMCKB-ODLFYWEKSA-N 430.913 4.424 10 50 IICA CC(=O)N1CCN(c2ccc(CNc3cnc4cc(Cl)c(Cl)cc4n3)cc2)CC1 170604534 SEUANBPFARLZJA-UHFFFAOYSA-N 430.339 4.217 10 50 IICA COCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S 2688813 MXQDPDKZTZOKGI-ZCXUNETKSA-N 444.965 4.105 10 50 IICA CCN(CC)c1ccc(/C=C2\C(=O)N=C(O)N(c3ccc(Br)c(C)c3)C2=O)o1 1211139 XHDROLGXHUVSER-RVDMUPIBSA-N 446.301 4.068 10 50 IICA CCCCOc1ccc(-c2nc3s/c(=C/c4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1 16699827 SWKKUMHGKVWUBL-OQKWZONESA-N 448.592 4.391 10 50 IICA Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)c(O)c4)cs3)cc2)no1 6088853 WIRHQHSMJLCUOL-UHFFFAOYSA-N 444.494 4.062 10 50 IICA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4ccccc4)c4ccccc34)[C@H]21 1775972311 WYMKEPUGNDVFJK-SANMLTNESA-N 436.515 4.427 10 50 IICA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(F)c3)C2=O)cc1OC 1183945 QDWQONQRXRDZND-WQRHYEAKSA-N 446.525 4.073 10 50 IICA CCC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S 8757299 GODLRAGMYVGEGJ-KNGSKEOJSA-N 432.479 4.309 10 50 IICA O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NC12CC3CC(CC(C3)C1)C2 9404768 NQDAOWUHXYZKMX-MFOYZWKCSA-N 432.636 4.424 10 50 IICA COc1ccc(N2CCN(Cc3c(O)ccc4occ(C(=O)c5ccco5)c34)CC2)cc1 252509269 YIYPPJZTKFKBPZ-UHFFFAOYSA-N 432.476 4.293 10 50 IICA biogenic CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)c1 1178541 LFOMLPLJXLKJGX-XSFVSMFZSA-N 435.867 4.196 10 50 IICA COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])SC2=S)cc1 1178689 FHHHQJOOTQUNHE-NVMNQCDNSA-N 446.506 4.022 10 50 IICA O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1ccccc1C(=O)O 1184257 KTOBBCXQKIATEY-ATVHPVEESA-N 444.509 4.144 10 50 IICA O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 15836795 RRCYDNLIQKPQRI-PTNGSMBKSA-N 443.843 4.303 10 50 IICA Cc1cccc(OCC2=NN3C(=N)/C(=C\c4ccc(Br)o4)C(=O)N=C3S2)c1 12629669 JOBAZBXUANLYPS-HOMCDIFHSA-N 445.298 4.049 10 50 IICA CO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)c3c(OC(=O)OCc4ccccc4)ccc(O)c3C(=O)[C@H]12 252428157 RHXQREPTELGYAS-BRBRRYBQSA-N 434.444 4.084 10 50 IICA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1O 1161603 OSMARGMDUNHWEA-MLPAPPSSSA-N 435.263 4.073 10 50 IICA COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1C 16193544 OHAVXDVESAJDJO-XDHOZWIPSA-N 432.436 4.108 10 50 IICA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC4CCCC4)c4ccccc34)[C@H]21 1775972017 SKYKHCBCVGAKIA-SANMLTNESA-N 442.563 4.237 10 50 IICA O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2ccccc2F)o1 15799864 CAGMLCFVBGMYSY-WJDWOHSUSA-N 427.229 4.310 10 50 IICA CCOC(=O)COc1ccccc1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O 16225661 DNBRADFYALKYBG-HKWRFOASSA-N 441.574 4.463 10 50 IICA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)N(c3ccccc3)C(=O)N=C2O)o1 2936172 OUYLNXHZDVZGHC-SFQUDFHCSA-N 433.376 4.370 10 50 IICA COc1cccc(O)c1CN(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 39489908 ZROSAOMKILVGTM-QFIPXVFZSA-N 442.575 4.433 10 50 IICA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 1452547 YHIIYOQGBHJAFL-WQRHYEAKSA-N 435.530 4.134 10 50 IICA CCCCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1772500424 CKNLQJYCCCZFDR-RUZDIDTESA-N 430.552 4.095 10 50 IICA O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc2c(c1)OCO2 13810182 ROIUGNWIQOEQIA-MFOYZWKCSA-N 446.937 4.299 10 50 IICA CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 169703168 UPKRAJVVJLFKFB-DNVJHFABSA-N 447.922 4.457 10 50 IICA O=C1N=C(O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1c1ccccc1F 1825055 FLKDPUOGWPHJAL-LFIBNONCSA-N 448.366 4.428 10 50 IICA CN(C)c1ccc(/C=C/CN2CCC3(CC[C@@H](CNC(=O)c4ccccc4)O3)CC2)cc1 11786628 VISLHQDOIJQNOT-NPJCXYKHSA-N 433.596 4.209 10 50 IICA CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 169690213 PQYFAIATJQQAJU-DNVJHFABSA-N 447.922 4.457 10 50 IICA CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl 15769412 QZFAHVUDPAIYKF-NTEUORMPSA-N 449.688 4.168 10 50 IICA