smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1cc(Br)cc(/C=C2\SC(=S)N(CCOC)C2=O)c1O 15010774 XHFJADVQGLAOCV-GHXNOFRVSA-N 418.334 3.401 10 50 HGCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(NCc3ccco3)nc12 1249036 JKOGUDNVHBFFFA-NTEUORMPSA-N 412.496 3.039 10 50 HGCA COc1ccc(O)c(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@@H](CCO)C2)c1 91587528 UTAKFJUJBDAJBM-NRFANRHFSA-N 414.546 3.095 10 50 HGCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@@H]3[C@@H](C(C)=O)N21 229662696 UTQZZTKVCRFKPY-BESBDSHLSA-N 416.477 3.291 10 50 HGCA CC(=O)N1CCN([C@@H]2CN(C(=O)c3cc(C)ccc3-n3c(C)ccc3C)C[C@@H]2C)CC1 752782297 CEBIDUDYJZSOSI-MHECFPHRSA-N 422.573 3.027 10 50 HGCA COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)c([N+](=O)[O-])cc1OC 1195080 FQOVCJHQSWBYOK-RIYZIHGNSA-N 411.370 3.427 10 50 HGCA CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O 644682 IVIVGYTUQVJVPF-SFHVURJKSA-N 407.518 3.340 10 50 HGCA in-vitro COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\c3c(C)[nH]c4ccccc34)C2=O)c1 2280038 IEHGJDCVUQOWNE-LFIBNONCSA-N 405.410 3.160 10 50 HGCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC4CC4)c4ccccc34)[C@H]21 888090527 GRCNCKHTOHCUGI-DEOSSOPVSA-N 414.509 3.457 10 50 HGCA CCCn1ncc(CN2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)c1C 20322317 HDRUEAVMUVVGGN-QHCPKHFHSA-N 411.594 3.397 10 50 HGCA CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccncc2)cc1 13403732 OJLFIKGSXJJYEI-JWGURIENSA-N 400.482 3.235 10 50 HGCA O=[N+]([O-])c1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1 1218024 OCQZZHCIPSZUPI-UHFFFAOYSA-N 406.280 3.381 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)c1 1203562 VYGCLFDXXLEMQY-MHWRWJLKSA-N 415.243 3.433 10 50 HGCA COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 1178396 FJIYIYUGKKKCIF-MOSHPQCFSA-N 421.449 3.355 10 50 HGCA CN1CCN(Cc2c(O)ccc3c(=O)c(-c4nc5ccccc5s4)c(N)oc23)CC1 19681964 TYDMLNCOIUYTPA-UHFFFAOYSA-N 422.510 3.105 10 50 HGCA biogenic COc1ccc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(OC)c1OC 15800672 UZUODNLYIPSGHT-CKFBTKOKSA-N 422.466 3.380 10 50 HGCA O=C1[C@H]2[C@H](C(=O)N1C1CCCC1)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 101111413 IVZCDYMXPRXYMA-ZCNNSNEGSA-N 415.445 3.120 10 50 HGCA CC(C)NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775970750 CFORUQNFJZMBJI-QHCPKHFHSA-N 402.498 3.313 10 50 HGCA COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(Br)s3)C2=O)cc1 1197267 MIZVAMZFGSLEQO-MDWZMJQESA-N 421.272 3.181 10 50 HGCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@@H]3[C@H](C(C)=O)N21 248381702 UTQZZTKVCRFKPY-FBPBVXOASA-N 416.477 3.291 10 50 HGCA COC(=O)CN1C(=O)S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C1=O 1135315 WZEUNVXUTJICFF-SXGWCWSVSA-N 415.427 3.212 10 50 HGCA CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(Cc3ccc(F)cc3)C2=O)cc1 1156015 FRTKKILUBCHCRY-CPNJWEJPSA-N 411.502 3.499 10 50 HGCA Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(Br)c(C)c1O 4371744 YSJKVWKOBLRCOC-UHFFFAOYSA-N 401.238 3.481 10 50 HGCA CCCCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 2301945 NIVCCKGCLQZNTR-DSQDWWTGSA-N 411.570 3.254 10 50 HGCA COc1ccc(N2CCN([C@@H]3CCCN(Cc4cc(OC)ccc4O)C3)CC2)cc1 19782013 LNRJCCLBKGDWIP-OAQYLSRUSA-N 411.546 3.196 10 50 HGCA COc1ccc(/C=C2/SC(=S)N([C@H](CCSC)C(=O)O)C2=O)c(OC)c1 1799732 UVUMEQJXUQOXTP-ZBQKXELDSA-N 413.542 3.111 10 50 HGCA COc1cc(/C=C2\SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)cc(OC)c1OC 2222972 DGPMJDOZYMZMNL-MQJVFOOVSA-N 411.501 3.023 10 50 HGCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4ccccc4N(C)C)C3)CC2)cc1 55099984 QCLISXQLYLSPEQ-OAQYLSRUSA-N 422.573 3.188 10 50 HGCA CCOc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)ccc1O 16671241 ILHSUMFQRJAXRQ-ZROIWOOFSA-N 403.232 3.015 10 50 HGCA COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)cc1OC 1199371 LRTOUMFQWFPFQC-MHWRWJLKSA-N 424.409 3.062 10 50 HGCA O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc(O)c(Br)c1 2810582 LFKTVMPOHPAAAD-JXMROGBWSA-N 421.634 3.475 10 50 HGCA CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)cc1 2849530 VVYZRPHTWNWVGS-OQLLNIDSSA-N 417.464 3.409 10 50 HGCA O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)ccc21 3832806 OMOFWPHAYNNIFC-UHFFFAOYSA-N 408.391 3.171 10 50 HGCA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)o1 15769778 ZJEUMLDLFUGARS-SFQUDFHCSA-N 405.366 3.325 10 50 HGCA CN1CCN(C(=O)CCCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)CC1 19338820 PNJLCIHVEUOYMM-DTQAZKPQSA-N 423.991 3.095 10 50 HGCA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3cccc(OC)c3O)C2)CC1 20601089 CLIYWGMDRAFQDF-HXUWFJFHSA-N 411.546 3.196 10 50 HGCA COc1ccccc1N1CCN([C@H]2CCCN(Cc3cccc(OC)c3O)C2)CC1 20601090 CLIYWGMDRAFQDF-FQEVSTJZSA-N 411.546 3.196 10 50 HGCA COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br 845437 KMFSDYKCRDMJRB-LCYFTJDESA-N 401.216 3.124 10 50 HGCA COc1ccc(N2CC3(CN(Cc4ccccc4OCCn4ccnc4)C3)C2)cc1 2356170193 ZJUVCDKQGTXCDL-UHFFFAOYSA-N 404.514 3.293 10 50 HGCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1 1180029 GGIXFYJVVLJOEO-LICLKQGHSA-N 404.813 3.463 10 50 HGCA COc1ccc(Br)cc1/C=C1/SC(=S)N(CCC(=O)O)C1=O 1183859 XTMVRPACBQNIRI-YRNVUSSQSA-N 402.291 3.134 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1 1203249 KJMUJVJECFCOKA-OQLLNIDSSA-N 417.284 3.289 10 50 HGCA O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ccc(C(=O)O)cc1 2936746 LBEROERBNFLFSB-OQLLNIDSSA-N 416.455 3.364 10 50 HGCA COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCCC3)CC2)cc1 4187872 FFUKJOFYKAUWMW-UHFFFAOYSA-N 410.474 3.166 10 50 HGCA O=C(C1CCN(Cc2ccccc2O)CC1)N1CCN(C/C=C/c2ccccc2)CC1 4551055 RXYJXBLTXVQXPJ-RMKNXTFCSA-N 419.569 3.462 10 50 HGCA COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] 1133500 WKPRAFHKDPDMOT-WJDWOHSUSA-N 424.409 3.489 10 50 HGCA COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C1=O 239438971 ZGNWMGQGNCLURU-YPAWHYETSA-N 416.433 3.452 10 50 HGCA COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N=C2O)c([N+](=O)[O-])cc1OC 1194874 XJSUCWIRIMJSFG-MDWZMJQESA-N 413.411 3.284 10 50 HGCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccn1 1176845 VHLMACGCTXFPEG-GDNBJRDFSA-N 413.480 3.040 10 50 HGCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(F)cc1 1180349 GRAVEWAHFPKEPV-UHFFFAOYSA-N 414.458 3.012 10 50 HGCA CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)N1CCCC1 16626486 YRUNTKGSWGZZFE-UHFFFAOYSA-N 420.512 3.174 10 50 HGCA Cc1cccc(CN2CCC(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)c1 44910858 NQYRYVVIROHVBU-UHFFFAOYSA-N 407.558 3.360 10 50 HGCA Cc1ccc(C)c(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)c1 634483 OETQGAFCCKWHFO-UHFFFAOYSA-N 419.506 3.251 10 50 HGCA CCOc1ccc(N2C(=O)N=C(O)/C(=C/c3ccccc3OCC(=O)O)C2=O)cc1 6784052 SHBSIGOCIBABAJ-WJDWOHSUSA-N 410.382 3.055 10 50 HGCA COCCN1C(=O)/C(=C/c2cc(OC)c(O)cc2Br)SC1=S 4803434 NAVGYWPVZCBXBJ-SDQBBNPISA-N 404.307 3.011 10 50 HGCA COc1ccc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 1100382 ZQXHWJIKHVTITK-UHFFFAOYSA-N 400.422 3.225 10 50 HGCA O=C1N=C(O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 15800139 OZYQTYYVJNUVMW-YBEGLDIGSA-N 407.338 3.314 10 50 HGCA COC(=O)c1ccc(CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 23214724 QKHKHAIJTHOEGF-HSZRJFAPSA-N 423.557 3.268 10 50 HGCA O=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccccc1O)N1CCOCC1 14976392 CJDWLDBEOIFGPX-UXHICEINSA-N 416.518 3.125 10 50 HGCA CC(/C=C1\SC(=S)N(CCC(=O)N2CCOCC2)C1=O)=C\c1ccccc1 5092187 DMSJWSVKRFAAOM-FBWUVJDOSA-N 402.541 3.083 10 50 HGCA C[C@H]1CCCN(c2ccc(CNC(=O)CCn3cc([N+](=O)[O-])cn3)cc2Cl)C1 225707928 HWPRPKUWIOLABJ-AWEZNQCLSA-N 405.886 3.388 10 50 HGCA CC(C)CN(CC(C)C)c1ccc(/C=C2/C(=O)NC(=S)N=C2O)cc1[N+](=O)[O-] 4180848 BWEKPQUKWLNUKX-UHFFFAOYSA-N 404.492 3.468 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccncc1 1093854 VKNMZUCCYVZESK-SFQUDFHCSA-N 404.401 3.295 10 50 HGCA CCOc1cc(/C=C2\SC(=S)NC2=O)cc(Br)c1OC(C)=O 15746269 KUOUMXXCYXPOCX-WDZFZDKYSA-N 402.291 3.262 10 50 HGCA O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1 255222470 KEYWXKLGZZGHMT-UHFFFAOYSA-N 408.413 3.454 10 50 HGCA Cc1nn(-c2ccccc2)c(O)c1/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O 4261854 NVOJJNJNWKOTLY-ISLYRVAYSA-N 419.375 3.162 10 50 HGCA COc1ccc(N2CCN(C(=O)c3ccccc3I)CC2)cc1 1057060 KSDFEZSLIKELRP-UHFFFAOYSA-N 422.266 3.262 10 50 HGCA CCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(N(C)C)cc1 1077371 CAGRKHUFLTXLMV-HXUWFJFHSA-N 414.531 3.212 10 50 HGCA COc1ccccc1N1CCN(Cc2cc(Br)cc(OC)c2O)CC1 4980937 BDGKWVMYJYWVDE-UHFFFAOYSA-N 407.308 3.494 10 50 HGCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(O)c(Br)c3)C2=O)cc1 9322181 SRLTWYJMBOIUCW-ZROIWOOFSA-N 415.243 3.384 10 50 HGCA Cc1ccc(N2NC(=O)/C(=C\c3ccc(Br)c([N+](=O)[O-])c3)C2=O)cc1 1228179 SBBJPHNEXKRCKT-MDWZMJQESA-N 402.204 3.127 10 50 HGCA CCOc1cccc(N2C(=O)/C(=C/c3ccc(O)c(OCC)c3)C(=O)NC2=S)c1 1203293 PUSXFHHDMRASKV-MHWRWJLKSA-N 412.467 3.021 10 50 HGCA CC[C@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 2920179 AWGKUUAFVCSBPX-HNNXBMFYSA-N 408.454 3.407 10 50 HGCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(C)on3)C2=O)cc1 1252292 GUWUUVORCDRUFX-UVTDQMKNSA-N 403.485 3.222 10 50 HGCA O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1Cl 16677878 CMPDHHOIWMNWJJ-QPEQYQDCSA-N 422.622 3.472 10 50 HGCA CCOc1cccc(CN2CCN(Cc3ccc(F)c(F)c3)[C@H](CCO)C2)c1O 39543400 NLZOUYGLYYCKLF-GOSISDBHSA-N 406.473 3.138 10 50 HGCA O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2ccccc2Cl)C1=O 1301011 OMUCEGOGTYXMIK-YPKPFQOOSA-N 415.883 3.209 10 50 HGCA CCOc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)cc1 20135882 OKQGZIGFXGMBLY-BOPFTXTBSA-N 410.382 3.055 10 50 HGCA Cc1ccc(-n2c(C)cc(C(=O)Nc3ccc(CC(=O)NCCO)cc3)c2C)cc1 2325744880 WRVMYTGWIOPYRI-UHFFFAOYSA-N 405.498 3.306 10 50 HGCA COC(=O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1 1201546 GGLFSFUINCXRAT-WJDWOHSUSA-N 412.492 3.328 10 50 HGCA CN1C(=O)C(=Cc2ccc(OC(=O)/C=C/c3ccccc3Cl)cc2)C(=O)N(C)C1=O 25580125 KBZUXSOSBFDAAY-FMIVXFBMSA-N 424.840 3.393 10 50 HGCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1cccc(F)c1 1176673 PGXBOTLSWXNESB-UHFFFAOYSA-N 414.458 3.012 10 50 HGCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S 26771420 URSGPXOBQKRWAO-KFXIKWRMSA-N 414.464 3.492 10 50 HGCA CC(C)NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1772500420 CFORUQNFJZMBJI-HSZRJFAPSA-N 402.498 3.313 10 50 HGCA CC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S2)CC1 4754672 QAYVQFWXESGSID-RCCKNPSSSA-N 421.522 3.400 10 50 HGCA O=[N+]([O-])c1ccccc1CN1CCN(Cc2cc(Br)ccc2O)CC1 1217233 LEGYLLAHVAFQNP-UHFFFAOYSA-N 406.280 3.381 10 50 HGCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccccc1Cl 5018931 DOIVDTQDSZJUNX-UHFFFAOYSA-N 416.886 3.232 10 50 HGCA COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c1OC 13799396 QTQPPROTOCUJAM-PTNGSMBKSA-N 400.481 3.250 10 50 HGCA COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)cc1 96410087 WMEHIIXJQOAAJL-QFIPXVFZSA-N 423.557 3.253 10 50 HGCA Cc1cc(N2C(=O)NC(=O)/C(=C\c3cccc(O)c3)C2=O)ccc1Br 1211801 HKBFYKVZWOMMIC-NTEUORMPSA-N 401.216 3.130 10 50 HGCA COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 753393 MCSVFBMOUUJANJ-XNTDXEJSSA-N 415.243 3.433 10 50 HGCA COc1ccc(N2CCN(C(=O)COc3ccc(Br)c(C)c3)CC2)cc1 1112273 ZJAYBJNHERYDNK-UHFFFAOYSA-N 419.319 3.494 10 50 HGCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S 2815874 URSGPXOBQKRWAO-CNYBTUBUSA-N 414.464 3.492 10 50 HGCA COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)c([N+](=O)[O-])cc1OC 5046003 WGMMVFWRPHFIDY-OVCLIPMQSA-N 411.370 3.116 10 50 HGCA O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1cccnc1 1107735 IPDMSHVSNWZXRD-JYRVWZFOSA-N 420.313 3.390 10 50 HGCA O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccn1-c1ccc(O)cc1 1101126 HUOZREGELQUJHO-LDADJPATSA-N 407.426 3.153 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br 13039780 KMFSDYKCRDMJRB-UKTHLTGXSA-N 401.216 3.124 10 50 HGCA CN1C(=O)C(=Cc2ccc(OCCOc3ccccc3Cl)cc2)C(=O)N(C)C1=O 2977407 VOHCVTKRLNBKGF-UHFFFAOYSA-N 414.845 3.232 10 50 HGCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cccnc4)c3C)C2=O)c1 1219275 HMXNZVXECVTUMX-UDWIEESQSA-N 400.438 3.464 10 50 HGCA Cc1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] 13576563 AKWMPYUACDSPOF-ZSOIEALJSA-N 402.204 3.127 10 50 HGCA Cc1cc(C)n(C[C@@H]2CN(C(=O)NCc3ccc(N4CCCCC4)cc3)CCO2)n1 2325727216 QQXAPRNGHUXVPN-QFIPXVFZSA-N 411.550 3.101 10 50 HGCA CCCn1ncc(CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)c1C 20322310 HDRUEAVMUVVGGN-HSZRJFAPSA-N 411.594 3.397 10 50 HGCA CCOC(=O)C1(CCOC)CCN(C2CCN(c3ccc(OC)cc3)CC2)CC1 39466426 LNBSSQNEHXKRIP-UHFFFAOYSA-N 404.551 3.346 10 50 HGCA COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)c([N+](=O)[O-])cc1OC 5073445 ZKFGLBIJAZNARI-NVNXTCNLSA-N 411.370 3.116 10 50 HGCA COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc2c1CCCCCC2 169297952 GWXPNBDKQUNSRF-MPTQWLOMSA-N 407.488 3.010 10 50 HGCA O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccccc3)c(O)ccc2c1 4261935 MPVDXIMFBOLMNW-ISLYRVAYSA-N 408.413 3.454 10 50 HGCA in-vitro O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1 95470302 BRPXBFGWZBBNCG-ACRUOGEOSA-N 423.424 3.382 10 50 HGCA Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(F)cc1 15800089 DFBUQCAWVZDUGC-ODLFYWEKSA-N 407.401 3.488 10 50 HGCA Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)o1 2996753 AAOLIJYLTOWWTF-VGOFMYFVSA-N 403.437 3.239 10 50 HGCA CCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O 8417563 GPJKYVQBQKMFHM-UHFFFAOYSA-N 417.215 3.016 10 50 HGCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCCCCC1 1180139 IOLMXHXVEDJFHY-ATVHPVEESA-N 418.540 3.409 10 50 HGCA biogenic COC(=O)C[C@@H](CC(C)C)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409413849 KXLMOTVNVHEOCY-MRXNPFEDSA-N 403.475 3.209 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 1211235 YDWFEUKIXSZSOR-XNTDXEJSSA-N 415.243 3.433 10 50 HGCA CC(/C=C1\SC(=S)N(CCCC(=O)N2CCOCC2)C1=O)=C\c1ccccc1 4819298 QONKFBSXSLLDBK-BEQKSFQUSA-N 416.568 3.473 10 50 HGCA Cc1cc(NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccccc2)c1O 2503798 ADKNYRBKQZAQFK-UHFFFAOYSA-N 403.481 3.334 10 50 HGCA COc1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 1151378 OXVKZVXYVPPNNX-GHRIWEEISA-N 421.453 3.456 10 50 HGCA COC(=O)c1c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)sc2c1CCCCCC2 239073294 GWXPNBDKQUNSRF-AVRGHOLYSA-N 407.488 3.010 10 50 HGCA CN1C[C@H](NC2CCN(c3ccc4c(c3)CCC4)CC2)c2sccc2S1(=O)=O 1506400466 JRVYYSWXRNFGHG-IBGZPJMESA-N 417.600 3.171 10 50 HGCA CCN(CC)c1ccc([C@@H]2N(C(C)=O)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 1436829 ICZVYHNCKZJOJV-JOCHJYFZSA-N 415.559 3.393 10 50 HGCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(C)cc1 2797266 ITLROSCUFPNFNB-UHFFFAOYSA-N 410.495 3.181 10 50 HGCA COc1ccc(N2CCN(CCc3cc(OC)c(OC)c(OC)c3)C[C@@H]2C)cc1 5336279 OVOLWPCBVFFBNB-KRWDZBQOSA-N 400.519 3.474 10 50 HGCA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3c(O)cccc3OC)C2)CC1 20118981 CJOVYWGSNPCKQR-LJQANCHMSA-N 411.546 3.196 10 50 HGCA COc1ccc(O)c(CN2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)c1 20906534 BFELIELXCCFTKN-HXUWFJFHSA-N 411.546 3.196 10 50 HGCA COC(=O)c1[nH]c2ccccc2c1/C=C1/C(=O)N(c2ccc(OC)cc2)C(=O)N=C1O 1228830 GRGGCAJTHAXZHH-LFIBNONCSA-N 419.393 3.470 10 50 HGCA COc1ccc(N2CCN(C(=O)COc3ccc(C)cc3Br)CC2)cc1 1109996 UPHVTUYTTCVCEO-UHFFFAOYSA-N 419.319 3.494 10 50 HGCA Cc1ccc(N2NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C2=O)cc1 5337404 PHUMVGUYCMWMSI-GDNBJRDFSA-N 400.276 3.285 10 50 HGCA COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc(Cl)c1O 16156587 YSXOHHRIZZWREZ-WUXMJOGZSA-N 417.761 3.469 10 50 HGCA COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Br)s3)C2=O)cc1 1192431 GNUDFTVTNFALDF-XYOKQWHBSA-N 407.245 3.186 10 50 HGCA O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1=NCCS1 13543720 CEFANVPCRKHAFV-XFXZXTDPSA-N 411.961 3.150 10 50 HGCA Cc1cccc(N2C(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C(O)=NC2=S)c1 1197518 KISNLZHYIYDYJY-AWNIVKPZSA-N 411.395 3.304 10 50 HGCA CC(C)(C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1 2948287 AYICIPLTAULLBW-UHFFFAOYSA-N 424.522 3.356 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccncc1 686239 RCHXNCJKGLEYDJ-CPNJWEJPSA-N 402.479 3.320 10 50 HGCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCCCC1 1185760 ZHBCOQASOPPDLN-WJDWOHSUSA-N 404.513 3.019 10 50 HGCA biogenic CCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3ccc(C)cn3c2=O)SC1=S 1299691 TYUCSDLWWXGMJF-PTNGSMBKSA-N 414.556 3.214 10 50 HGCA CN(c1ccccc1C(=O)NCc1ccc(N2CCCCC2)cc1)S(C)(=O)=O 13667864 GAWULEAZXYVGTA-UHFFFAOYSA-N 401.532 3.003 10 50 HGCA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc2c1CC[C@@H](CC)C2 229849523 BKKVYXBZSGFURC-MXNCWBMWSA-N 421.515 3.256 10 50 HGCA CCc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3=NCCS3)C2=O)cc1 13519685 MOHOFGTVKJYGPZ-KAMYIIQDSA-N 405.570 3.059 10 50 HGCA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)c(O)c2)C(=O)N1c1ccccc1F 137908914 OOLATHWMEFKARF-PCCBWWKXSA-N 420.396 3.288 10 50 HGCA Nc1c(Br)cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 239402853 RFUAVFVYQXLPRN-JTNSGFRCSA-N 412.081 3.105 10 50 HGCA CCC(=O)Oc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1OC 15658719 GBXGECKOBKLYFH-DHDCSXOGSA-N 414.845 3.434 10 50 HGCA CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O 16156146 CFOHBZXOQXQXHY-KAMYIIQDSA-N 400.529 3.270 10 50 HGCA COC(=O)c1c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)sc2c1CCCCCC2 169689768 GWXPNBDKQUNSRF-CZPYZCIJSA-N 407.488 3.010 10 50 HGCA O=C(O)c1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 1806847 HXKDFHZVIKNBSQ-DFSFMLJYSA-N 413.476 3.282 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1cccnc1 2248759 MMKYAUNGQPBARN-GZTJUZNOSA-N 404.401 3.295 10 50 HGCA COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 1115590 NEMAOQSAIMYAMM-BOPFTXTBSA-N 424.409 3.489 10 50 HGCA COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCc1c(Cl)cccc1Cl 1439582 QDXNCUBKDYRPID-UHFFFAOYSA-N 421.236 3.330 10 50 HGCA O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1C1CCCC1 100368066 IVZCDYMXPRXYMA-SLFFLAALSA-N 415.445 3.120 10 50 HGCA CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O 12614873 VRBPTGIUDTUXKM-UVTDQMKNSA-N 402.545 3.374 10 50 HGCA Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C)C3=O)c3ccccc32)cc1 2228702 KHJFUAJWHSUVDK-ZCXUNETKSA-N 423.519 3.182 10 50 HGCA CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C)c3ccc(N4CCCC4)cc3)ccc21 67622182 ZBEOHQXHDXPVOG-INIZCTEOSA-N 413.543 3.235 10 50 HGCA COc1ccc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c([N+](=O)[O-])c1 4598919 MFZBJLYAEXWQTM-UHFFFAOYSA-N 409.402 3.386 10 50 HGCA COc1cccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)cc3)C(=O)NC2=S)c1 1197585 FHYTZFXWNWBIEN-CPNJWEJPSA-N 407.495 3.127 10 50 HGCA CC(=O)N[C@H]1[C@H](N=[N+]=[N-])[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1 257347455 IDUMJVMUHFWUKL-VEYVBMQYSA-N 424.457 3.226 10 50 HGCA Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(O)cc3)C2=O)ccc1Br 1000466 BAWKKPGWYKDRNU-NTEUORMPSA-N 401.216 3.130 10 50 HGCA CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(O)c(I)c2)C(=O)O1 1147531 HLSJGVZJLUPYFN-UHFFFAOYSA-N 416.211 3.243 10 50 HGCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1 1207752 JFUMORIYHDLHJB-MDWZMJQESA-N 401.216 3.130 10 50 HGCA CS(=O)(=O)Oc1cccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1 16193384 RHLUULAXVVDNNV-WJDWOHSUSA-N 405.522 3.426 10 50 HGCA O=C(O)CN1C(=O)/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)SC1=S 2994312 NURZIGHPVNVOPX-BCTAIJSYSA-N 416.263 3.386 10 50 HGCA COc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(Br)s2)C1=O 4460556 KHUKKNGGCMZBPN-NTMALXAHSA-N 407.245 3.186 10 50 HGCA CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)c(OCC)c3)C2=O)cc1 5023722 BHHYQEFRFUEMBG-ATVHPVEESA-N 410.426 3.159 10 50 HGCA O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2cccc(Cl)c2)C1=O 1301013 JVXCYMJIYRLYIA-YPKPFQOOSA-N 415.883 3.209 10 50 HGCA COc1ccc(N2CCN(C(=O)c3cn4c5c(cccc5c3=O)C[C@H]4C)CC2)cc1 33088919 HUCZNRBUYPSJHW-MRXNPFEDSA-N 403.482 3.090 10 50 HGCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4ccncc4)c3C)C2=O)c1 1162328 QONXNWFEAITQKM-DEDYPNTBSA-N 400.438 3.464 10 50 HGCA COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)C)N(Cc3ccc(OC)cc3O)C2)cc1 14994174 VCZZNCHMMONMDA-UXHICEINSA-N 416.543 3.233 10 50 HGCA O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)[C@@H]1CSCCS1 170626603 GJEHWEBSBOMADS-HNNXBMFYSA-N 406.495 3.007 10 50 HGCA COc1ccc(N2CCN(CC3=CC(C)(C)N4C(=O)C(=O)c5cccc3c54)CC2)cc1 253495944 XAPZWTUXIGUSLE-UHFFFAOYSA-N 417.509 3.222 10 50 HGCA COc1ccccc1N1C(=O)/C(=C2/C(=O)N(C(C)=O)c3ccccc32)SC1=S 1228481 WNVGDUKKSKPBKU-MSUUIHNZSA-N 410.476 3.364 10 50 HGCA CN1CCN(c2ccc(CNS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 67604317 BSMWPVSVENXQGG-UHFFFAOYSA-N 414.358 3.224 10 50 HGCA CN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N(C)C1=S 1186793 VGTFDSDEPVICGU-UHFFFAOYSA-N 405.819 3.107 10 50 HGCA O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1 263598891 IJDLCOIGFNUHAQ-UHFFFAOYSA-N 424.412 3.160 10 50 HGCA COc1cccc(CN2CCc3c(cnc(C)c3CNC(=O)c3ccco3)C2)c1O 12049047 BHMRTPLIOQCQBH-UHFFFAOYSA-N 407.470 3.186 10 50 HGCA CCCCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)ccc1Cl 2071256 WVXCKMOXZWBSOW-UHFFFAOYSA-N 416.817 3.306 10 50 HGCA COc1ccc(/C=C2/SC(N3CCN(c4ccccc4[N+](=O)[O-])CC3)=NC2=O)cc1 8837964 SXEHQIGKFZURFD-XMHGGMMESA-N 424.482 3.396 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccnc1 16213400 XEWSSPDJKUKTLM-YBFXNURJSA-N 420.469 3.460 10 50 HGCA O=S(=O)(CCNC1CCN(c2ccc3c(c2)CCC3)CC1)c1ccc(F)cc1 1506424276 IINQQYQOUFNRRF-UHFFFAOYSA-N 402.535 3.347 10 50 HGCA CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(OC)ccc3O)CC2)C1=O 14751975 IYELZZGXIWHQBW-UHFFFAOYSA-N 403.523 3.066 10 50 HGCA COc1cc(Br)c(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)cc1OC 16672138 JHQHDIOGOXFTEM-ZSOIEALJSA-N 417.259 3.236 10 50 HGCA O=C1NC(=O)C(=Cc2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)N1 1202118 IKMAPAOHJCZNPZ-UHFFFAOYSA-N 409.200 3.461 10 50 HGCA COc1ccc(N2CCN(CC(=O)Nc3cc(OC)c(Cl)cc3OC)CC2)cc1 55060359 ROSPMRBFGJONMU-UHFFFAOYSA-N 419.909 3.127 10 50 HGCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1cccc(F)c1 1175990 QRCISJOJWBQDAV-UHFFFAOYSA-N 418.808 3.206 10 50 HGCA COc1cc(Cl)c(N2CCN(CCNC(=O)Nc3ccccc3)CC2)cc1OC 16487739 WJUTZTOTZQXRNM-UHFFFAOYSA-N 418.925 3.301 10 50 HGCA O=C(COc1ccccc1)c1ccc(O)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O 4026906 XBIJTXYSKHNOQK-FQEVSTJZSA-N 421.449 3.145 10 50 HGCA biogenic CCN(CC)CCC[C@@H](C)N/C=C1/C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O 19595285 LOUCZGOCVOEUKT-GXYBQNOFSA-N 414.550 3.179 10 50 HGCA Cc1ccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1 1179136 COWXEGSMQJZIJB-UHFFFAOYSA-N 415.243 3.086 10 50 HGCA Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(N(C)C)o3)C2=O)ccc1Br 1210730 MFXOZCRPOHZSAF-UKTHLTGXSA-N 418.247 3.083 10 50 HGCA CCCOc1ccc(/C=C2/C(=O)NN(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC 16672039 CQYJEUICUPQCAC-AQTBWJFISA-N 424.453 3.122 10 50 HGCA COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3nnc(C)s3)C2=O)c1 16754939 XVPOFNXCPFYEGR-UKTHLTGXSA-N 420.541 3.085 10 50 HGCA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)NC(=S)N1 4045709 JPEKOWJADOYAMS-HXUWFJFHSA-N 411.527 3.168 10 50 HGCA COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cccc(Br)c1 2365353 HSOYKVMNPFGBGW-CCAPLTMGSA-N 406.276 3.301 10 50 HGCA CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)c(C(F)(F)F)c1 2082943336 WPEGDUGTNBSWOK-NSHDSACASA-N 421.828 3.060 10 50 HGCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)NN=C2C)cc1[N+](=O)[O-] 4724486 KTXZZHBWDIIDBY-YVLHZVERSA-N 403.398 3.345 10 50 HGCA Cc1cccc(N2C(=O)NC(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)c1 9311307 ZYFVPGKQNSNSOK-UYRXBGFRSA-N 416.393 3.360 10 50 HGCA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCOCC1 13809831 AXJJQOGJQSZOBB-QINSGFPZSA-N 410.948 3.180 10 50 HGCA Cc1c(C(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)n(C)c2ccccc12 2356144842 OITBEYBYFUWOML-HYBUGGRVSA-N 406.482 3.007 10 50 HGCA Cc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3O)C(=O)NC2=S)cc1 1194799 FNANDGKHTMLYSN-NTEUORMPSA-N 417.284 3.294 10 50 HGCA CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC 1201872 BRPHOFWXTQCZPN-XNTDXEJSSA-N 400.431 3.064 10 50 HGCA COc1cc(N2C(=O)NC(=O)/C(=C\c3ccccc3OC)C2=O)c(OC)cc1Cl 1219137 XTLZYUWOMOXLTI-XYOKQWHBSA-N 416.817 3.032 10 50 HGCA CCc1nnc(NC(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)s1 5555135 AISSFUOXJXLNQA-CSKARUKUSA-N 410.571 3.392 10 50 HGCA CC[C@@H](C)Oc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br 660069 VNOSZQZQEWWNOI-SNVBAGLBSA-N 411.321 3.225 10 50 HGCA COc1ccc(CN2CCN(Cc3cccc(OC)c3O)C[C@H]2CCO)c(C)c1C 104378724 USOKSXGYKNYDKF-OAQYLSRUSA-N 414.546 3.095 10 50 HGCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Br)o3)C2=O)cc1 1203278 KBVLTKIEHZLPNA-UKTHLTGXSA-N 405.204 3.107 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)c1 1203658 KYCATNCMRCKFHQ-CXUHLZMHSA-N 415.243 3.433 10 50 HGCA Cc1n[nH]cc1C(=O)NC[C@H]1CN(c2cccc(F)c2[N+](=O)[O-])Cc2ccccc21 1875358644 DCLUWSNXSGVWNX-HNNXBMFYSA-N 409.421 3.299 10 50 HGCA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(N(C)C)cc2)c(OC)c1 1177364 NDQGUJIBCKTUKR-FQEVSTJZSA-N 410.474 3.036 10 50 HGCA CCc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1 1189697 VSOXTRMJSUTORA-UHFFFAOYSA-N 402.479 3.016 10 50 HGCA O=C1/C(=C/c2ccc(N3CCOCC3)o2)C(O)=NC(=S)N1c1ccc(Cl)cc1 8743492 GQJIQJHIDPBCAW-RVDMUPIBSA-N 417.874 3.441 10 50 HGCA CCc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)C(O)=NC2=S)cc1 17112544 QMERMNMKVZXPKA-GHRIWEEISA-N 411.483 3.350 10 50 HGCA CCOc1cc(N2CCN(C(=O)c3ccccc3O)CC2)c([N+](=O)[O-])cc1OCC 225511121 QUALGYJKXFJSJY-UHFFFAOYSA-N 415.446 3.060 10 50 HGCA COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1 16183744 SVPLYUVJYJVCBN-DHDCSXOGSA-N 420.343 3.389 10 50 HGCA COc1ccc(-n2c(C)cc(/C=C3/SC(=S)N(CC(=O)O)C3=O)c2C)cc1 1104844 GAGPWKYYYBMUAG-CXUHLZMHSA-N 402.497 3.389 10 50 HGCA CCN(CC)P(=N/N=N/c1ccc2nnnn2n1)(N(CC)CC)N(CC)CC 8444158 DEEKAHRKRSHZSY-HEHNFIMWSA-N 409.483 3.490 10 50 HGCA COc1ccc(N2CCN(S(=O)(=O)c3ncsc3-c3ccccc3)CC2)cc1 1775976090 OHLCZSNTNSGAJE-UHFFFAOYSA-N 415.540 3.330 10 50 HGCA CC1=N[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(Oc2ccccc2)cc1 340847645 NLCGALQKSVWEPP-KRWDZBQOSA-N 411.483 3.018 10 50 HGCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S 2381749 URSGPXOBQKRWAO-DFSFMLJYSA-N 414.464 3.492 10 50 HGCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S 1806832 JGUDVMXQHQXPDZ-DFSFMLJYSA-N 414.464 3.492 10 50 HGCA COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cccc(Br)c1 2365357 HSOYKVMNPFGBGW-HEUOVEHFSA-N 406.276 3.301 10 50 HGCA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(N3CCOCC3)cc2)NC(=S)N1 719115 DGTSEKDQCZFYTQ-OAQYLSRUSA-N 423.538 3.059 10 50 HGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC4CC4)c4ccccc34)[C@H]21 1775972391 YWYAOLJAXRCEMK-QHCPKHFHSA-N 400.482 3.067 10 50 HGCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S 1806828 JGUDVMXQHQXPDZ-CNYBTUBUSA-N 414.464 3.492 10 50 HGCA CN(C)c1ccc(CN2CCOc3ccc(CN4CCC[C@@H](CO)C4)cc3C2)cc1 11786736 QISSKLUXUGCECC-JOCHJYFZSA-N 409.574 3.352 10 50 HGCA COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(OC)c1 15822398 MDKXCYRDZIMRGG-NVNXTCNLSA-N 420.343 3.389 10 50 HGCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(C(C)=O)c4ccccc34)C2=O)cc1 904397 ATQJCGYYECPQPD-XDHOZWIPSA-N 417.421 3.367 10 50 HGCA COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 1164118 CHDQNUNJAPPQKF-UNOMPAQXSA-N 407.422 3.359 10 50 HGCA Cc1ccc(N2NC(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1C 4819081 GAZMRAFDBJSSIQ-MOSHPQCFSA-N 402.410 3.464 10 50 HGCA Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(O)c(Br)c2)C1=O 1175971 FDMILZGXMZGIFW-XYOKQWHBSA-N 401.216 3.130 10 50 HGCA COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1O 15857017 XTSMIRDFHTUJBW-QPEQYQDCSA-N 406.316 3.086 10 50 HGCA O=C1NC(=S)NC(=O)C1=Cc1cn(Cc2c(F)cccc2Cl)c2ccccc12 666475 XORMKDCPHUCJDK-UHFFFAOYSA-N 413.861 3.396 10 50 HGCA COc1ccc(N2C(=O)/C(=C\c3ccc(N4CCCC4)cc3)C(=O)NC2=S)cc1 4817252 WFHKXEQHWBWHMD-RGEXLXHISA-N 407.495 3.127 10 50 HGCA COC(=O)C[C@H](CC(C)C)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253413073 SYKUHSBIOUFYES-INIZCTEOSA-N 403.475 3.209 10 50 HGCA biogenic COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OCc1ccc(Cl)cc1Cl 1175102 MUYIFADLGZQVKD-UHFFFAOYSA-N 421.236 3.330 10 50 HGCA O=C(NN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S)c1ccncc1 1269233 SEBJBTBUHVAQCG-UKTHLTGXSA-N 420.313 3.390 10 50 HGCA CC(C)(C)c1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1 2948238 MADXPRVKVSJNSI-UHFFFAOYSA-N 408.454 3.191 10 50 HGCA CN(c1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1)S(C)(=O)=O 10113178 GGHFBGRXOYJCLO-UHFFFAOYSA-N 401.532 3.003 10 50 HGCA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C(=O)N1Cc1ccccc1 136446037 HZUINGSLGSOXRQ-BHIFYINESA-N 400.434 3.439 10 50 HGCA CN1CCN(c2ccc(CNC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)CC1 67604564 GNQUGDAKVUOXAL-UHFFFAOYSA-N 424.564 3.106 10 50 HGCA O=C1N/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 1105550 LWGUNNGWAWCPTO-PDGQHHTCSA-N 410.405 3.427 10 50 HGCA COc1ccc(CN[C@@H]2CCCN(C3Cc4ccccc4C3)C2)cc1Cn1cncn1 19794591 GGXYSMKXBGUHBI-HSZRJFAPSA-N 417.557 3.056 10 50 HGCA COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1c(C)ccc2ccccc12 1185116 WMIIYDPWUVJLES-UHFFFAOYSA-N 416.433 3.485 10 50 HGCA COc1cccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)c1OC 19361432 GPDFLPWLYMKOID-UHFFFAOYSA-N 421.335 3.490 10 50 HGCA COc1ccc(N2CCN(C(=O)COCc3cc(-c4cccs4)on3)CC2)cc1 15679215 QVXVVNDXWNEDSJ-UHFFFAOYSA-N 413.499 3.277 10 50 HGCA COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCc1ccc(Cl)cc1Cl 13575518 CSLTYBHPPLEDOC-UHFFFAOYSA-N 421.236 3.330 10 50 HGCA O=C1[C@H]2[C@@H](c3ccc(O)c(O)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 137914314 ZYLNGPQLLWQJDG-PWRODBHTSA-N 420.396 3.288 10 50 HGCA COc1ccc(N2CCN([C@H]3CCCN(Cc4cc(CC(C)C)[nH]n4)C3)CC2)cc1 20999391 MBMQWKHRUPGWKQ-QHCPKHFHSA-N 411.594 3.403 10 50 HGCA Cc1ccccc1CN1CCC(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)CC1 67614146 VSMBVUHGNYUKOW-UHFFFAOYSA-N 420.601 3.275 10 50 HGCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 2958832 YBDBHZRGLFIUFV-KPKJPENVSA-N 421.634 3.475 10 50 HGCA CC1=NN(c2ccccc2)C(=O)[C@H]1/C=C1/C(=O)N(c2ccc(C)cc2)C(=O)N=C1O 9169849 IQPDSBPMQLMZAL-BOFQVRIASA-N 402.410 3.383 10 50 HGCA CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O 12377905 GHOMZQPQSWTENN-UVTDQMKNSA-N 412.496 3.121 10 50 HGCA O=S(=O)(Nc1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1ccc(Cl)s1 1875262267 WRNAIRAVQDOEDD-UHFFFAOYSA-N 420.843 3.464 10 50 HGCA CCOC(=O)N1CCN(Cc2cc(-c3cc(OC)ccc3OC)ccc2O)CC1 14994319 OGPKHXZXHMNMSM-UHFFFAOYSA-N 400.475 3.351 10 50 HGCA O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 1176073 SEORMYKWHQATHD-UHFFFAOYSA-N 414.446 3.200 10 50 HGCA CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C(F)(F)F)ccc1Cl 2082929043 SGXNVUGBKOKTTH-NSHDSACASA-N 421.828 3.060 10 50 HGCA COc1cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc(Cl)c1O 15837741 YLDAHCGVPWIFRG-LFYBBSHMSA-N 417.761 3.469 10 50 HGCA COc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c([N+](=O)[O-])c1 9891923 IGWHUHHGKHELML-UHFFFAOYSA-N 420.263 3.328 10 50 HGCA CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1c(C)nn(-c2ccccc2)c1O 5677884 RTHBJLXBAKUDJL-UNOMPAQXSA-N 402.410 3.391 10 50 HGCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)NCc4ccccc4)C3)CC2)cc1 55281485 VGDHPUNKXUFLAM-JOCHJYFZSA-N 408.546 3.191 10 50 HGCA COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)C)N(Cc3cc(OC)ccc3O)C2)cc1 12023089 DJCGRQZXUINKEM-UXHICEINSA-N 416.543 3.233 10 50 HGCA COc1ccc(N2CCN(c3ncnc4c3cnn4-c3cccc(C)c3)CC2)cc1 1142300 TTYFPQKRKFSUNY-UHFFFAOYSA-N 400.486 3.459 10 50 HGCA COc1ccc(/C=C2\C(=O)N(c3cc(OC)ccc3OC)C(=O)N=C2O)c(OC)c1 17029385 BHBBKBBRGQLYES-DHDCSXOGSA-N 412.398 3.228 10 50 HGCA Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(NS(=O)(=O)C(F)(F)F)cc1 170610503 HLOTZHGIWVUJLM-UHFFFAOYSA-N 412.386 3.196 10 50 HGCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc(Cl)c1O 1177565 XXCIIABNRRBIQK-NTUHNPAUSA-N 400.818 3.337 10 50 HGCA COc1cc(OC)c(/C=C2\C(=O)N(c3ccccc3OC)C(=O)N=C2O)c(OC)c1 9360448 FRYWHWALNSEUJV-KAMYIIQDSA-N 412.398 3.228 10 50 HGCA O=C(c1ccco1)c1coc2ccc(O)c(CN3CCN(c4cnccn4)CC3)c12 252496563 PLOJBXJLKRQLFR-UHFFFAOYSA-N 404.426 3.075 10 50 HGCA biogenic CCc1noc([C@@H](C)NC(=O)CC2(c3ccccc3)C(=O)c3ccccc3C2=O)n1 823569336 GQHMRVAKNJDOAT-CQSZACIVSA-N 403.438 3.217 10 50 HGCA CN(C)CCN(C)C(=O)c1cccc(OC2CCN(Cc3ccccc3O)CC2)c1 15067408 NBGZLYPIZUATHZ-UHFFFAOYSA-N 411.546 3.069 10 50 HGCA Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3C)C2=O)c1 1125484 RDLAJOJEKWYNFQ-KGENOOAVSA-N 419.481 3.115 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1C 1176759 JNGYSFIQQPBAKS-OQLLNIDSSA-N 415.243 3.433 10 50 HGCA O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1 2852120 LXSAWIFHYASXKV-CPNJWEJPSA-N 402.454 3.496 10 50 HGCA CC(C)(C)c1ccc(OCCOc2ccccc2C=C2C(=O)NC(=S)NC2=O)cc1 2948099 MZSKSSWQJTXBOB-UHFFFAOYSA-N 424.522 3.356 10 50 HGCA Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)o1 16283239 CNOQNNWXFUHCRX-AUWJEWJLSA-N 404.425 3.449 10 50 HGCA COc1ccc(N2CCN(Cc3cc(Br)c(O)c(OC)c3)CC2)cc1 55543857 LIBHVVCMNNOFHK-UHFFFAOYSA-N 407.308 3.494 10 50 HGCA COc1cc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 1192650 XRPJCUSVAHJIOV-GDNBJRDFSA-N 416.817 3.032 10 50 HGCA Cc1cccc(N2NC(=O)/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)C2=O)c1 4872457 KWWJRTQMJWZYKU-JYRVWZFOSA-N 402.204 3.127 10 50 HGCA COc1ccc(/C=C2\C(=O)N(Cc3ccc(F)cc3)C(=O)N=C2O)c(OC)c1OC 13775339 CEWKFKPYOFPBLN-GDNBJRDFSA-N 414.389 3.354 10 50 HGCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3CCC(C)CC3)nc12 13775387 DQRKBSKIVVZSBW-PTNGSMBKSA-N 414.556 3.070 10 50 HGCA N=C1/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N=C2SC=NN12 4950892 IRBUYGBDSIZUFB-WNMDJLCMSA-N 407.411 3.423 10 50 HGCA CCOc1cc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)ccc1OCC(=O)O 14011139 ZKNYBSPKMRCMIN-GDNBJRDFSA-N 410.382 3.055 10 50 HGCA COc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(C)cc3OC)CC2)cc1 4865787 WSACOUAVJSJKDH-UHFFFAOYSA-N 410.923 3.177 10 50 HGCA COc1ccc(O)c(CN2CCC[C@H](C(=O)Nc3cccc(-n4cccn4)c3)C2)c1 12315552 FLYKXSININFVOM-KRWDZBQOSA-N 406.486 3.437 10 50 HGCA COC(=O)C[C@@H](CC(C)C)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253413074 SYKUHSBIOUFYES-MRXNPFEDSA-N 403.475 3.209 10 50 HGCA biogenic CS(=O)(=O)Oc1ccccc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O 22309532 QWSBDDQXQBJDFV-WJDWOHSUSA-N 405.522 3.426 10 50 HGCA Cc1cccc(CN2CCC(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)CC2)c1 67604033 LXWNATMBYMQKLX-UHFFFAOYSA-N 420.601 3.275 10 50 HGCA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccccc1O)CC2 12184819 FLMVCIGUARIARS-GOSISDBHSA-N 423.517 3.152 10 50 HGCA COc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1C(C)C 67601914 IEABPGFFOXOVEM-UHFFFAOYSA-N 417.575 3.049 10 50 HGCA CN(C)c1ccc(/C=C/CN2CCC[C@H](n3cc(C(=O)NC4CCCC4)nn3)C2)cc1 12243165 LCQZRVFXDRFBDN-HVPBSWBLSA-N 422.577 3.367 10 50 HGCA CCOC(=O)[C@@H](C(C)=O)C1([C@H](O)c2ccc(CC)cc2)C(=O)c2ccccc2C1=O 16511939 YRYYJMPIKJTDCU-WOJBJXKFSA-N 408.450 3.116 10 50 HGCA CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1O 33343406 LENPUVBYYKKUIH-LFIBNONCSA-N 400.481 3.337 10 50 HGCA CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1 2878830 ZWQLYHMPEUMPOB-XMHGGMMESA-N 409.511 3.373 10 50 HGCA O=C(COc1ccccc1)c1ccc(O)c(CN[C@H](Cc2ccccc2)C(=O)O)c1O 4026907 XBIJTXYSKHNOQK-HXUWFJFHSA-N 421.449 3.145 10 50 HGCA biogenic CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cccc(OC)c3O)CC2)C1=O 14745401 QXNSZOKRXVOPEM-UHFFFAOYSA-N 403.523 3.066 10 50 HGCA Cc1ccc(C(=O)N/C(=C/c2ccc(N(C)C)cc2)C(=O)NC[C@H]2CCCO2)cc1 825089 CIAXJILLORSUIP-ODAUKNCYSA-N 407.514 3.127 10 50 HGCA CC(=O)N1CCN([C@H]2CN(C(=O)c3cc(C)ccc3-n3c(C)ccc3C)C[C@H]2C)CC1 752782294 CEBIDUDYJZSOSI-KOSHJBKYSA-N 422.573 3.027 10 50 HGCA COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 1228837 MVOWYCJJMZCYSG-GXDHUFHOSA-N 401.216 3.124 10 50 HGCA CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1 1148896 PNQWWKGQVMHTBH-HKWRFOASSA-N 409.461 3.376 10 50 HGCA COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccccc3F)C(=O)NC2=S)cc1 1162836 YAWKHKLHAFMUTH-GHRIWEEISA-N 421.453 3.456 10 50 HGCA COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Br)c1O 39948436 JNZSQGFQTPSVAW-UHFFFAOYSA-N 405.200 3.346 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccncc1 686253 BOSYWJXAZOVJPK-SFQUDFHCSA-N 420.469 3.460 10 50 HGCA COc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O 2930394 HLRFRYYKQBOUQB-GXDHUFHOSA-N 417.284 3.289 10 50 HGCA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(N(C)C)cc2)NC(=S)N1 4045708 JPEKOWJADOYAMS-FQEVSTJZSA-N 411.527 3.168 10 50 HGCA COC(=O)Cn1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N=C2O)c2ccccc21 15769307 HWQNNSWVSQPUFR-GZTJUZNOSA-N 419.462 3.486 10 50 HGCA CCOC(=O)[C@H](C(C)=O)C1([C@H](O)c2ccc(CC)cc2)C(=O)c2ccccc2C1=O 16511947 YRYYJMPIKJTDCU-VQTJNVASSA-N 408.450 3.116 10 50 HGCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O 2998700 RXDHDYWLLJTOOQ-IZZDOVSWSA-N 407.209 3.374 10 50 HGCA O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1cccnc1 1107732 QBBOXBYUNIAYED-JYRVWZFOSA-N 420.313 3.390 10 50 HGCA COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 13546646 WDSBHYHZPZKTOS-DHDCSXOGSA-N 400.818 3.332 10 50 HGCA O=C(O)COc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N=C2O)cc1Cl 15822014 AANMGHKAEAZDHL-MDWZMJQESA-N 416.842 3.475 10 50 HGCA O=S(=O)(NC[C@@H]1CCCN(Cc2ccccc2O)C1)c1cccc2cccnc12 12302234 IZMNSMJCBJJSCO-KRWDZBQOSA-N 411.527 3.131 10 50 HGCA CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(=S)N(C)C1=O 207098772 QSURQDWXLHGRQC-GHXNOFRVSA-N 416.318 3.222 10 50 HGCA COc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c([N+](=O)[O-])c1 9934657 DPVGGFRRXHGCLL-UHFFFAOYSA-N 420.263 3.328 10 50 HGCA Oc1ccc(Br)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19808890 RVOVMAFDZCKQOX-UHFFFAOYSA-N 405.292 3.201 10 50 HGCA CC(=O)N[C@H]1[C@H](N=[N+]=[N-])O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 72099096 FVNJPKGJMMREOM-CGXUPHRESA-N 424.457 3.226 10 50 HGCA COc1cc(/C=C2\SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 15746208 DSHGGRRHDCDVMV-YBEGLDIGSA-N 421.521 3.260 10 50 HGCA COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/C(=O)N(c2ccc(C)cc2)C(=O)N=C1O 1194914 RBEHQQOAKPWMDI-RIYZIHGNSA-N 411.370 3.427 10 50 HGCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@H]3[C@H](C(C)=O)N21 248381703 UTQZZTKVCRFKPY-SRUXOGRHSA-N 416.477 3.291 10 50 HGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCCC4)c4ccccc34)[C@@H]21 1772500449 DORYMQALIMXMST-XMMPIXPASA-N 414.509 3.411 10 50 HGCA COC(=O)c1ccc(CN2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 23214727 QKHKHAIJTHOEGF-QHCPKHFHSA-N 423.557 3.268 10 50 HGCA O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1C[C@@H]1c1ccc(F)c(F)c1 170623402 XMIAWYMKSQYJLU-SJORKVTESA-N 404.432 3.485 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccncc1 1151417 WURCEJWUPVMRTI-XDHOZWIPSA-N 404.401 3.295 10 50 HGCA COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(C)CC4)c23)cc1OC 218083059 MQXJHIGSMUOQME-UHFFFAOYSA-N 410.470 3.134 10 50 HGCA biogenic O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1C1CCCC1 222174412 IVZCDYMXPRXYMA-XUVXKRRUSA-N 415.445 3.120 10 50 HGCA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)N(C)C)cc1 5611671 WSSZSFBJFPMOGL-PDGQHHTCSA-N 418.906 3.309 10 50 HGCA CS(=O)(=O)c1c(C(=O)Nc2ccccc2F)ccc2c1C(=O)c1ccccc1C2=O 12371838 XRXANSQRCBOZIX-UHFFFAOYSA-N 423.421 3.257 10 50 HGCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S 2381751 BIUFBZZZQKVFRJ-DFSFMLJYSA-N 414.464 3.492 10 50 HGCA Cc1cccc(C)c1OCCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O 2977329 SNCCQJMXYQLTLI-UHFFFAOYSA-N 414.845 3.164 10 50 HGCA COc1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc([N+](=O)[O-])c1O 36008616 XREUQVBPRDTMRU-AUWJEWJLSA-N 403.441 3.105 10 50 HGCA CCOc1cc(/C=C2\SC(N)=NC2=O)c(Br)c(Br)c1O 206478394 IRNCDBMRYYTIMK-DAXSKMNVSA-N 422.098 3.245 10 50 HGCA Cc1cc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)ccc1Cl 1168791 ZZIJPKCVYPWEFU-UHFFFAOYSA-N 423.856 3.432 10 50 HGCA COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCc2ccccc2OC)c(O)c1 11881138 HPGPPIRVRWNCEN-OAQYLSRUSA-N 424.541 3.370 10 50 HGCA CC(=O)N1[C@@H](C)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1 226400559 FNJNPAMFNJEOMW-KKSFZXQISA-N 401.532 3.001 10 50 HGCA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 245298240 YSVKRYZWYMEBMB-YPAWHYETSA-N 416.433 3.452 10 50 HGCA O=C(CSc1nnc(-c2cccs2)n1C1CC1)NCc1ccc(O)c(O)c1 778919139 VIEFNNLNANALSL-UHFFFAOYSA-N 402.501 3.161 10 50 HGCA O=C1N=C(O)/C(=C\c2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1 1185519 JADMVOCTKOGMSY-UHFFFAOYSA-N 401.762 3.417 10 50 HGCA COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(O)cc1 897906 QFDBCKLUVVNRFS-UYRXBGFRSA-N 423.465 3.325 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC 2915736 MLCUBYFNTVXGSV-RIYZIHGNSA-N 402.859 3.189 10 50 HGCA O=S(=O)(O)c1ccc(N=Nc2ccc(O)c3cc(S(=O)(=O)O)ccc23)cc1 254452494 REFKIHUNXIHIKW-UHFFFAOYSA-N 408.413 3.454 10 50 HGCA CCN1C(=O)/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)C(=O)NC1=S 1134079 IPCWCPJBTCVNSV-WOJGMQOQSA-N 407.470 3.475 10 50 HGCA COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O 1152974 FCQXEUBCANTOFD-GXDHUFHOSA-N 407.264 3.252 10 50 HGCA O=C([C@@H]1C[C@H](Sc2ccc(F)cc2)CN1Cc1ccccc1O)N1CCOCC1 14953065 CJDWLDBEOIFGPX-PMACEKPBSA-N 416.518 3.125 10 50 HGCA CCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1772501690 ZGXWTQZGVXYHMQ-HSZRJFAPSA-N 402.498 3.314 10 50 HGCA COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1O 22033444 ZBCNQXQJULWTIN-VZUCSPMQSA-N 409.225 3.178 10 50 HGCA CC(=O)N1C(=O)/C(=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c2ccccc21 1799867 GEONMZRMZSKFCM-NXVVXOECSA-N 424.459 3.054 10 50 HGCA O=C1/C(=C/NCCCn2ccnc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 100478141 GDWDWBKFTTVMIF-HMMYKYKNSA-N 416.441 3.106 10 50 HGCA COc1ccc(CN2CCN(Cc3cccc(OC)c3O)C[C@@H]2CCO)c(C)c1C 20775895 USOKSXGYKNYDKF-NRFANRHFSA-N 414.546 3.095 10 50 HGCA CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)c(C(F)(F)F)c1 2082943335 WPEGDUGTNBSWOK-LLVKDONJSA-N 421.828 3.060 10 50 HGCA CCc1cc(C)cc(OCCOc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)c1 2993559 KEPSRETXDKMHDA-UHFFFAOYSA-N 422.481 3.449 10 50 HGCA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3ccc(O)c(O)c3)CCCCC2)o1 1857526508 JYQCWRYJZUPGAS-UHFFFAOYSA-N 401.459 3.016 10 50 HGCA O=C(O)CN1C(=O)/C(=C\c2cc(Br)cc(Cl)c2O)SC1=S 19204008 PVHVMTYHMSBZFL-KRXBUXKQSA-N 408.682 3.094 10 50 HGCA NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2C(=O)c2ccccc2)cc1 2858095 AZKYJFUHILQXAA-UHFFFAOYSA-N 411.508 3.374 10 50 HGCA CC(=O)N(/C=C/c1cc[n+](CCCS(=O)(=O)O)c2ccccc12)c1ccccc1 5059410 UETDAIDLWHQXHM-UHFFFAOYSA-O 411.503 3.429 10 50 HGCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S 26771418 JGUDVMXQHQXPDZ-KFXIKWRMSA-N 414.464 3.492 10 50 HGCA CN(C)c1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1 245247157 QSIQWSAIMXTUAU-JTDSTZFVSA-N 423.460 3.021 10 50 HGCA Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3cccnc3)c2C)C1=O 1204345 ZQXMEUDINYAYAP-XDHOZWIPSA-N 400.438 3.464 10 50 HGCA COc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)N(c2ccc(F)cc2)C(=S)N=C1O 1158086 MBVGRMNZPDJDDB-NTEUORMPSA-N 401.375 3.414 10 50 HGCA COCCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)SC1=S 2953491 HQQHRMPQFOSFKB-QPEQYQDCSA-N 418.334 3.314 10 50 HGCA CCOC(=O)c1cc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)ccc1Cl 1196973 FQFVQLKZAGLZBI-UHFFFAOYSA-N 416.817 3.211 10 50 HGCA Cc1ccc(C(=O)N/C(=C/c2ccc(N(C)C)cc2)C(=O)NC[C@@H]2CCCO2)cc1 825091 CIAXJILLORSUIP-FNNTWHHHSA-N 407.514 3.127 10 50 HGCA O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 1095357 SVVDYUMVXPFBGQ-RVDMUPIBSA-N 401.875 3.365 10 50 HGCA CCN(CC)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)C(C)C)n3CC2)cc1 20918822 WVMAHSHEPRCBDB-GOSISDBHSA-N 412.582 3.016 10 50 HGCA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1ccc(N(C)C)cc1)CC2 14748744 MRTQDBMZLGBTPU-UHFFFAOYSA-N 417.557 3.258 10 50 HGCA C[C@@H]1CCCN(c2ccc(CNC(=O)CCn3cc([N+](=O)[O-])cn3)cc2Cl)C1 225707908 HWPRPKUWIOLABJ-CQSZACIVSA-N 405.886 3.388 10 50 HGCA COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br 1857666453 KMFSDYKCRDMJRB-UHFFFAOYSA-N 401.216 3.124 10 50 HGCA O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(OC(=O)c2ccco2)cc1 1119833 TWRZQCLSMNCJIY-ATVHPVEESA-N 420.352 3.304 10 50 HGCA O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1 1160847 OINQKXMIFXEOIK-LDADJPATSA-N 416.389 3.307 10 50 HGCA Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)o1 1203629 KJPJKKOYAVAXNS-MDWZMJQESA-N 405.273 3.490 10 50 HGCA Cc1cc(C(=O)N2CCN(c3ccc(C(N)=O)cc3)CC2)c(C)n1-c1ccc(F)cc1 735480592 MZQRFESLYZJGFM-UHFFFAOYSA-N 420.488 3.295 10 50 HGCA CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1O 1029070 LENPUVBYYKKUIH-WJDWOHSUSA-N 400.481 3.337 10 50 HGCA O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1190091 ZYONFUNPXRCPBB-UHFFFAOYSA-N 408.870 3.107 10 50 HGCA COc1ccc(O)c(CN2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c1 20906536 BFELIELXCCFTKN-FQEVSTJZSA-N 411.546 3.196 10 50 HGCA O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/[C@H]1C[C@@H]2CCCN3CCC[C@H](C1)[C@@H]23 257173432 NBLCIDCCOFANIS-DJWPHVQDSA-N 421.541 3.135 10 50 HGCA COc1ccc(N2CCN([C@H]3CCCN(Cc4cc(OC)ccc4O)C3)CC2)cc1 19782014 LNRJCCLBKGDWIP-NRFANRHFSA-N 411.546 3.196 10 50 HGCA COc1ccc(CN2CCN(Cc3cc(Cl)ccc3O)C[C@H]2CCO)c(F)c1 104493494 DGHNKBDGXNGBKW-GOSISDBHSA-N 408.901 3.262 10 50 HGCA Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=O)c1 9310908 ZYGNRFHQVSKPSH-RIYZIHGNSA-N 415.243 3.438 10 50 HGCA CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23 2866618 JYUYTYXHBKSMML-UHFFFAOYSA-N 412.423 3.025 10 50 HGCA CCOC(=O)c1c2c(n(C)c1CN(C)C)C(=O)C(=O)c1ccc(Br)cc1-2 2941398 YGLBLEHNCCHFCO-UHFFFAOYSA-N 419.275 3.072 10 50 HGCA CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O 644681 IVIVGYTUQVJVPF-GOSISDBHSA-N 407.518 3.340 10 50 HGCA in-vitro CC(=O)N1CCN([C@H]2CN(C(=O)c3cc(C)ccc3-n3c(C)ccc3C)C[C@@H]2C)CC1 752782298 CEBIDUDYJZSOSI-UUOWRZLLSA-N 422.573 3.027 10 50 HGCA COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Br)cc3)C2=O)cc1 1192479 FOXKXNKGIUNCEB-XNTDXEJSSA-N 401.216 3.124 10 50 HGCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Cl)c1OC 15823311 GQNZWDQABCHGNO-XFFZJAGNSA-N 404.781 3.163 10 50 HGCA COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cc(C)on2)C1=O 1157733 XKLOQHPJXBQUPF-UVTDQMKNSA-N 403.485 3.222 10 50 HGCA COc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1NC(C)=O 71375944 OPTDSFHQCDRMLN-UHFFFAOYSA-N 417.531 3.122 10 50 HGCA COc1ccc(N2CCN(C(=O)C3CCN(Cc4ccccc4F)CC3)CC2)cc1 16606348 XYKQOJTXCWEHHW-UHFFFAOYSA-N 411.521 3.395 10 50 HGCA CC(=O)N1CCN(c2ccc(CNC(=O)CCc3nc4ccccc4s3)cc2)CC1 170604663 HHIYMNSUPNWYFF-UHFFFAOYSA-N 422.554 3.214 10 50 HGCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccccc1Cl 2931342 PASWVHGKTYDZMS-UHFFFAOYSA-N 414.845 3.361 10 50 HGCA CCOc1c(O)ccc(/C=C2/C(=O)N(c3cccc(C(=O)O)c3)N=C2C)c1[N+](=O)[O-] 4951234 LHLONWXFDBTBPS-XNTDXEJSSA-N 411.370 3.203 10 50 HGCA COc1ccc(N2CCN(C(=O)CN3C(=O)c4cccc5cccc3c45)CC2)cc1 802960 OGTBXCQLAVODCW-UHFFFAOYSA-N 401.466 3.157 10 50 HGCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc(Cl)cc1 2930905 ZUMNAZLCTDMAAG-UHFFFAOYSA-N 414.845 3.361 10 50 HGCA COc1ccc(N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 52537594 SSAGTXKWHVQJRO-UHFFFAOYSA-N 409.408 3.355 10 50 HGCA O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccccc1O 4190231 BUHRSODZDGJIEO-QGOAFFKASA-N 410.455 3.093 10 50 HGCA O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/NCc1ccccc1Cl 2833222 ZWLDDWRUYNLGFP-GXDHUFHOSA-N 404.253 3.246 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccnc1 9010564 CYOJNHOACHFSIJ-VXLYETTFSA-N 404.401 3.295 10 50 HGCA O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 13130354 VSUDELOVVTULKQ-CXUHLZMHSA-N 423.812 3.046 10 50 HGCA CCOC(=O)c1c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)sc2c1CC[C@H](CC)C2 239025326 BKKVYXBZSGFURC-AFSBEHQUSA-N 421.515 3.256 10 50 HGCA COc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(Br)cc2)C1=O 3189257 KVULMKQBEHIMQQ-JLHYYAGUSA-N 401.216 3.124 10 50 HGCA COc1ccc(O)c(CN2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCC(C)C)c1 14532046 UKQBRVAEHDCCEZ-UHFFFAOYSA-N 417.550 3.454 10 50 HGCA CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1 1185763 GCEFGQQRBDAAAM-UHFFFAOYSA-N 410.495 3.263 10 50 HGCA COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC 1192715 UOFWQVNNZVEXME-LFIBNONCSA-N 400.481 3.250 10 50 HGCA CCOc1cccc(CN2CCC(c3nnc(SCCOC)n3C)CC2)c1O 14963214 CNOKTUJASQXQHP-UHFFFAOYSA-N 406.552 3.038 10 50 HGCA COc1cccc(OCc2cc(C(=O)NCc3ccc(N4CCOCC4)cc3)no2)c1 12436038 KNZSXBGKDGRUTP-UHFFFAOYSA-N 423.469 3.029 10 50 HGCA COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OS(C)(=O)=O 2989721 IIXYSTJKSFSSHS-LFIBNONCSA-N 421.521 3.439 10 50 HGCA COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OC 16675706 YSQYYMYBMOAXGZ-WUXMJOGZSA-N 423.252 3.481 10 50 HGCA COc1ccc(O)c(CN2CCC[C@@H](C(=O)Nc3cccc(-n4cccn4)c3)C2)c1 12315551 FLYKXSININFVOM-QGZVFWFLSA-N 406.486 3.437 10 50 HGCA CN(C)c1ccc(CN2CCC3(CC[C@H](CNC(=O)c4ccccn4)O3)CC2)cc1 12338093 GTZMJHHPGRMHQI-OAQYLSRUSA-N 408.546 3.091 10 50 HGCA Cc1ccccc1CN1CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 44910855 SLTISFGJOQHRKK-UHFFFAOYSA-N 407.558 3.360 10 50 HGCA Cc1nn(C)cc1CN1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)CC1 390834862 JHHUXXGNNHCZSC-WQRHYEAKSA-N 415.950 3.170 10 50 HGCA O=C1/C(=C\c2cccc([N+](=O)[O-])c2)SC(=S)N1N1C(=O)c2ccccc2C1=O 9310238 DJTNQFDEOLYAKB-NTEUORMPSA-N 411.420 3.007 10 50 HGCA O=C1/C(=C\C=C\c2ccccc2)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1 5046883 ZZQXHYHAFYFOHK-FJASIERCSA-N 404.426 3.227 10 50 HGCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1O 1200181 KGUSRUXHOCDKAG-ZSOIEALJSA-N 416.817 3.119 10 50 HGCA Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1 4705994 XXQVCGHGQCAKKA-UHFFFAOYSA-N 409.419 3.466 10 50 HGCA biogenic,in-vitro COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1 1117376 HDJWRKMAYJVEHT-XMHGGMMESA-N 414.417 3.376 10 50 HGCA O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 4823829 QRCGZVVZRATLQP-UHFFFAOYSA-N 402.362 3.143 10 50 HGCA COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O 1115994 NJHLEEVSLFFZJL-REZTVBANSA-N 414.439 3.032 10 50 HGCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/Nc1ccc(F)cc1 9046159 WBFUWUXVIMDQIV-NTEUORMPSA-N 404.195 3.167 10 50 HGCA CN1CCCc2cc(CNC(=O)c3ccc(CN(C)C4CCCCC4)[nH]c3=O)ccc21 12456589 KEUUNGKIBVZLIG-UHFFFAOYSA-N 422.573 3.452 10 50 HGCA CNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O 13552030 ISTZKEQENQCIPB-ZROIWOOFSA-N 412.496 3.039 10 50 HGCA CCN1C(=O)N=C(O)/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3ccccc23)C1=O 1134808 VYDXFARXARPMHN-GYZOOYGHSA-N 422.485 3.364 10 50 HGCA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O 12930577 QZPIYKYDKJBZGN-UVTDQMKNSA-N 402.545 3.434 10 50 HGCA CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)ccc1O 2916341 YKVUFXTZYASLHZ-RIYZIHGNSA-N 402.859 3.276 10 50 HGCA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O 4687968 LEIWKYWRRKAMGA-ITTMYVLYSA-N 413.293 3.113 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1C 1184268 HWFKOVCJAHFALT-XNTDXEJSSA-N 415.243 3.433 10 50 HGCA COCCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)SC1=S 2946474 ZRLUBOPVHJVXMT-WQLSENKSSA-N 418.334 3.314 10 50 HGCA O=C1c2ccccc2C(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)O)ccc21 16192650 HKQIHYLDWUFZGI-UHFFFAOYSA-N 416.345 3.321 10 50 HGCA c1ccc2c3c(cc(N4CCOCC4)c2c1)O[C@]1(N2CCOCC2)CCCC[C@H]1O3 19376049 LYOMNIBWARIBRS-ISKFKSNPSA-N 410.514 3.419 10 50 HGCA COc1ccc(/C=C2/SC(=S)N([C@H](CCSC)C(=O)O)C2=O)cc1OC 1811556 OOHQCVTWMGHBOB-ZECSTPGPSA-N 413.542 3.111 10 50 HGCA O=C1N=C(O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(=O)N1 1177584 JHJNBNDLVRVXMN-UHFFFAOYSA-N 403.354 3.037 10 50 HGCA CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br 14010688 YJGQGDLOHGXPNH-UVTDQMKNSA-N 414.259 3.182 10 50 HGCA CCN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(C(=O)OC(C)C)cc3)C2=O)cc1 334163441 SDTJBCGBEUROHN-ZHZULCJRSA-N 407.470 3.169 10 50 HGCA Cc1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)cc1[N+](=O)[O-] 2998381 XAHPPNVMLFWXOH-VGOFMYFVSA-N 404.425 3.449 10 50 HGCA O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccc(Br)s1 4834200 KEDSUKYUYYGBHW-GHXNOFRVSA-N 409.236 3.312 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cccnc1 9010566 SLRLXWMFRYGUCB-GZTJUZNOSA-N 420.469 3.460 10 50 HGCA CCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)SC1=S 1163444 PNCFRGPPPSJTMV-POHAHGRESA-N 421.281 3.227 10 50 HGCA O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 13370665 HDHKEEHVCRAJPD-TXEUWIOXSA-N 408.353 3.382 10 50 HGCA COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)o1 2969603 KMRPRKIJVWXNSF-RIYZIHGNSA-N 403.437 3.019 10 50 HGCA Cc1cc(=O)c(O)c(C2(CC(=O)NCc3ccc(N(C)C)cc3)CCSCC2)o1 1776111748 OGQNHDPESZKWIT-UHFFFAOYSA-N 416.543 3.191 10 50 HGCA O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 44910892 YLKFXFVKVAUYJT-UHFFFAOYSA-N 411.521 3.191 10 50 HGCA CN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S 1166246 QIVYTPVFCQJUER-SSZFMOIBSA-N 422.535 3.180 10 50 HGCA COc1ccc(-c2cnnc(NCc3ccc(N4CCOCC4)cc3)n2)c(OC)c1 11938614 AOINFJUFJYDZMT-UHFFFAOYSA-N 407.474 3.005 10 50 HGCA COCc1cc(CNC[C@@H]2C[C@H](CO)N(C)[C@@H]2c2ccccc2F)ccc1OC 247925999 ZPHMQMWYLJIWDZ-GWJPWWOOSA-N 402.510 3.124 10 50 HGCA CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccnc2)cc1 13370641 WQPNXJPQZFAWST-JCMHNJIXSA-N 400.482 3.235 10 50 HGCA COc1ccc(N2CCN(C(=O)c3cc(C(C)C)nc4c3c(C)nn4C)CC2)cc1 55473087 ZFWFVFVOJPCDHK-UHFFFAOYSA-N 407.518 3.371 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 1225740 YUGWOKCYIFDQEW-XNTDXEJSSA-N 401.216 3.124 10 50 HGCA COc1ccc(-n2ccc(CNC3CCN(c4ccc5c(c4)OCO5)CC3)n2)cc1 952878845 JWBKRZHWWACEIL-UHFFFAOYSA-N 406.486 3.368 10 50 HGCA COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(Br)s3)C2=O)c1 4460096 RNPLTGWAPZKTKS-WQLSENKSSA-N 407.245 3.186 10 50 HGCA COCc1cc(CNC[C@H]2C[C@@H](CO)N(C)[C@H]2c2ccccc2F)ccc1OC 19146956 ZPHMQMWYLJIWDZ-HFJQGTKSSA-N 402.510 3.124 10 50 HGCA CC(C)CNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 888103883 HZQZJTCUVJECDF-UHFFFAOYSA-N 400.482 3.347 10 50 HGCA O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1 2962787 PCUPLJZPAHSOBP-UHFFFAOYSA-N 411.664 3.277 10 50 HGCA O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)[C@H]1Cc2cccc(F)c2O1 170640171 ZEMOMNATNLKKEZ-GOSISDBHSA-N 424.394 3.301 10 50 HGCA CCOC(=O)[C@H](C(C)=O)C1([C@@H](O)c2ccc(CC)cc2)C(=O)c2ccccc2C1=O 16511934 YRYYJMPIKJTDCU-PMACEKPBSA-N 408.450 3.116 10 50 HGCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1C 1172650 IAVMYNPXULQGHF-RIYZIHGNSA-N 415.243 3.438 10 50 HGCA COc1ccc(N2C(=O)/C(=C\c3ccc(Br)s3)C(=O)NC2=S)cc1 15659362 XJEYFHJJOZNGTR-WQLSENKSSA-N 423.313 3.351 10 50 HGCA O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O 36103554 XOGMBAMAADGXQA-NVNXTCNLSA-N 415.452 3.140 10 50 HGCA Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12 4365609 UDCKXEFJOHLCKM-VHEBQXMUSA-N 423.428 3.036 10 50 HGCA endogenous,in-man CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(OC)c1 15010453 DZLNEXPTOYAHPA-QGOAFFKASA-N 409.511 3.373 10 50 HGCA CNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O 1166273 CJDYMMBUDBDSCA-WJDWOHSUSA-N 422.535 3.446 10 50 HGCA CN1C(=O)C(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)N(C)C1=S 980473 MDYFZGOJHOLPJC-UHFFFAOYSA-N 405.273 3.308 10 50 HGCA CC(=O)Nc1ccc(NS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 3877714 SMCWXJPWOABBDE-UHFFFAOYSA-N 420.446 3.221 10 50 HGCA CC(=O)N[C@H]1[C@H](N=[N+]=[N-])O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 255972820 FVNJPKGJMMREOM-ILHTXMRTSA-N 424.457 3.226 10 50 HGCA Cc1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1NS(C)(=O)=O 10112139 XUHUTUQRKOITQU-UHFFFAOYSA-N 401.532 3.287 10 50 HGCA CN1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1 19866696 SGIJNRZPCWUKBV-SSZFMOIBSA-N 423.991 3.095 10 50 HGCA COc1ccc(CNC23C[C@@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)cc1CN1CCCC1 952964194 NCKBPYVJVDMLJE-TUUBTQOTSA-N 422.577 3.115 10 50 HGCA Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1 13590103 MOIOSXGCTISSAW-WJDWOHSUSA-N 404.538 3.398 10 50 HGCA CCN(CC)CCC[C@H](C)N/C=C1/C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O 19595286 LOUCZGOCVOEUKT-OWBBTNHHSA-N 414.550 3.179 10 50 HGCA CCC(=O)N[C@@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O 4684867 FHRHOKRUBBUHET-IBGZPJMESA-N 411.414 3.481 10 50 HGCA CN(C)c1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4ccccn4)O3)CC2)cc1 12338092 GTZMJHHPGRMHQI-NRFANRHFSA-N 408.546 3.091 10 50 HGCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cccc(Br)c3)C2=O)cc1 6492070 TUBJNKQGGOMIAQ-WJDWOHSUSA-N 415.243 3.087 10 50 HGCA Cn1c(=O)n(C)c2cc(-c3c4cn[nH]c4nc4c3oc3c(O)c(O)ccc34)ccc21 218165010 KJZAFJGFJKLGHW-UHFFFAOYSA-N 401.382 3.126 10 50 HGCA Cc1ccc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)cc1C 2954480 ORTLFPUSNHPXOI-UHFFFAOYSA-N 403.438 3.087 10 50 HGCA Cc1cc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)ccc1Cl 5102364 JUNPIYJDYXWKBI-UHFFFAOYSA-N 416.886 3.021 10 50 HGCA O=C1c2ccccc2C(=O)C1C1(C2C(=O)c3ccccc3C2=O)C(=O)Nc2ccccc21 100102950 GENUEBXWGXEYHT-UHFFFAOYSA-N 421.408 3.267 10 50 HGCA COc1cc(OC)c(OC)cc1/C=C1\C(=O)N(c2ccccc2OC)C(=O)N=C1O 8743257 YWQKZJSINSQMLH-LCYFTJDESA-N 412.398 3.228 10 50 HGCA Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(C(=O)O)c1 2850383 IQZBWBBHQRGXGH-UHFFFAOYSA-N 415.405 3.137 10 50 HGCA COc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Cl)c1O 1205714 FLSDTGLUUSCPAQ-SDQBBNPISA-N 423.650 3.278 10 50 HGCA O=C1/C(=C\c2cccs2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1 8764046 MTIYTSAQGVDNKL-DTQAZKPQSA-N 418.565 3.365 10 50 HGCA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccccc1O)CC2 14535399 ZQIGPAMCAIEHTE-UHFFFAOYSA-N 422.529 3.242 10 50 HGCA CCN(CC)c1ccc(/C=C2\C(=O)N=C(O)N(c3ccc(OC)cc3)C2=O)c(OC)c1 8741138 ULDXKKBPKMLCRQ-CPNJWEJPSA-N 423.469 3.421 10 50 HGCA O=C(NC1CCCC1)c1cn([C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)nn1 12219054 PVOCVQRRULGRDA-KRWDZBQOSA-N 403.914 3.147 10 50 HGCA CCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(N(C)C)cc1 1077373 CAGRKHUFLTXLMV-FQEVSTJZSA-N 414.531 3.212 10 50 HGCA CC(C)(C)C1(C)OC(=O)C(=Cc2cc(Br)c(O)c([N+](=O)[O-])c2)C(=O)O1 4442381 WOZRTVJSOONJIB-UHFFFAOYSA-N 414.208 3.309 10 50 HGCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NC1CCCC1 1145215 HQOPDUQBFAQZFA-BOPFTXTBSA-N 418.540 3.456 10 50 HGCA Cc1cc(/C=C2\C(=O)N=C(O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(O)cc1 2316018 HRDUFPJAENQUSW-YBFXNURJSA-N 405.410 3.259 10 50 HGCA Cc1c(NS(C)(=O)=O)cccc1C(=O)NCc1ccc(N2CCCCC2)cc1 13669545 YDNIOUUHQMYYJG-UHFFFAOYSA-N 401.532 3.287 10 50 HGCA O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(Cc2ccccc2F)CC1 44910889 GCCGATIVTQAJNX-UHFFFAOYSA-N 411.521 3.191 10 50 HGCA Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CC(=O)O)C3=O)c3ccccc32)cc1 1815260 YNAKTFRNKWSYAT-ZCXUNETKSA-N 424.503 3.198 10 50 HGCA O=C1NC(=O)C(=Cc2cn(CCOc3ccc(Cl)cc3)c3ccccc23)C(=O)N1 2978260 VVZMAMLCJPLOPF-UHFFFAOYSA-N 409.829 3.123 10 50 HGCA COc1cccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1OC 15659346 VGWGIEBKEBAQPQ-UVTDQMKNSA-N 402.859 3.189 10 50 HGCA O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(Br)s1 6997667 QHXRFLHPZVEVOO-XFFZJAGNSA-N 411.277 3.481 10 50 HGCA COc1ccccc1OCCn1cc(/C=C2/C(=O)NC(=S)N=C2O)c2ccccc21 17195834 DDWXJVVQXXUVKF-UHFFFAOYSA-N 421.478 3.484 10 50 HGCA COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(OC)c(O)c4)C3)CC2)cc1 20540514 FAOOTGCMDDWOFG-OAQYLSRUSA-N 411.546 3.196 10 50 HGCA COc1cccc(N2C(=O)/C(=C/c3ccc(Br)s3)C(=O)NC2=S)c1 1197547 PKSBNUOIYKDPMH-XYOKQWHBSA-N 423.313 3.351 10 50 HGCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CCOc4ccccc4)C3)CC2)cc1 55211804 ASOPUJDGHOQKGW-JOCHJYFZSA-N 423.557 3.277 10 50 HGCA COC(=O)c1ccc(NS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 8396943 TXKMNRPAFWRGMP-UHFFFAOYSA-N 421.430 3.049 10 50 HGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCCC4)c4ccccc34)[C@H]21 1775970836 DORYMQALIMXMST-DEOSSOPVSA-N 414.509 3.411 10 50 HGCA CCN1C(=O)/C(=C\c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S 5471701 WPUMTGUWBJLJKR-NTCAYCPXSA-N 414.556 3.214 10 50 HGCA COc1ccc(N2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Cl)CC2)cc1 1015875 QRIZJULHQAJJRV-UHFFFAOYSA-N 402.804 3.063 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccnc1 1093829 PLLRMBGTNCKAOL-YBFXNURJSA-N 404.401 3.295 10 50 HGCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S 26771417 JGUDVMXQHQXPDZ-YLQKULKDSA-N 414.464 3.492 10 50 HGCA COc1ccc(CN2CCN(Cc3cc(Cl)ccc3O)C[C@@H]2CCO)c(F)c1 20254905 DGHNKBDGXNGBKW-SFHVURJKSA-N 408.901 3.262 10 50 HGCA O=C1/C(=C\c2ccc(Cl)c(Cl)c2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 1189316 HDHKEEHVCRAJPD-TZZQWBKVSA-N 408.353 3.382 10 50 HGCA O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ccccc1C(=O)O 2930407 ZQTLVFSWKFEPPK-OQLLNIDSSA-N 416.455 3.364 10 50 HGCA Cc1cc(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)o2)ccc1[N+](=O)[O-] 16677479 ARTDOGPMNXIYND-AUWJEWJLSA-N 404.425 3.449 10 50 HGCA O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)[C@H]1CSCCS1 170626604 GJEHWEBSBOMADS-OAHLLOKOSA-N 406.495 3.007 10 50 HGCA O=C1N=C(O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C(=O)N1 1185070 ALVVQWFMFSXROR-UHFFFAOYSA-N 401.762 3.417 10 50 HGCA CCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccc(F)cc2)c1 1178517 QSKPMTNLBCWWKO-UHFFFAOYSA-N 411.433 3.000 10 50 HGCA COc1ccc(/C=C2/SC(=S)N([C@@H](CCSC)C(=O)O)C2=O)cc1OC 1811553 OOHQCVTWMGHBOB-LUHPIMIVSA-N 413.542 3.111 10 50 HGCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=O)c1C 1175373 AICNSSVLZXODAE-MDWZMJQESA-N 415.243 3.438 10 50 HGCA Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1 1213789 GYFYPTBZBRVTAA-GDNBJRDFSA-N 408.501 3.229 10 50 HGCA COCCn1c(C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)c1C 2832464 PAKMJMBCGXWATI-GZTJUZNOSA-N 415.877 3.067 10 50 HGCA CCN(CC)c1ccc(/C=c2/sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1 6246442 NHHOIBLBFOIJBU-XMHGGMMESA-N 406.511 3.221 10 50 HGCA O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 1095172 BOXPNZMEHKIUEL-RVDMUPIBSA-N 401.875 3.365 10 50 HGCA O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 13370662 HDHKEEHVCRAJPD-DKBJHAQFSA-N 408.353 3.382 10 50 HGCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CCCC3)nc12 1084361 RWAPEPDIECPOAZ-RVDMUPIBSA-N 414.556 3.213 10 50 HGCA Cc1cc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)ccc1Br 2805875 UGKDOANFRSWTEM-OQLLNIDSSA-N 416.275 3.257 10 50 HGCA COc1ccc(N2CCN(C(=O)COc3ccc(Br)cc3C)CC2)cc1 1128604 CJLHZFGFQUFVSB-UHFFFAOYSA-N 419.319 3.494 10 50 HGCA COc1ccc(N2CCN(CCCNCc3c(C)nc4sc(C)cn34)CC2)cc1 237273301 ASYXMLYNIGONOB-UHFFFAOYSA-N 413.591 3.323 10 50 HGCA c1ccc([C@@H](CCn2cncn2)NC2CCN(c3ccc4c(c3)OCO4)CC2)cc1 1506396674 LTNROCGSRJLLOP-OAQYLSRUSA-N 405.502 3.397 10 50 HGCA CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(OCC)c1 1172724 YJVQKEMSDAKAHB-RVDMUPIBSA-N 414.458 3.454 10 50 HGCA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1 2307224 UEQNTKJOTWXQRA-SFQUDFHCSA-N 418.430 3.476 10 50 HGCA CCOC(=O)c1c(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)sc2c1CCCC2 1410552 MEGXSDCFWCVDID-GDNBJRDFSA-N 413.499 3.391 10 50 HGCA COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)o1 15768969 BFFZRLOQDNWBMF-QGOAFFKASA-N 416.389 3.400 10 50 HGCA CN1CCc2cc(CNC(=O)CCc3nnc(Cc4c[nH]c5ccccc45)o3)ccc21 11937361 WCLJMSSBRRTCGU-UHFFFAOYSA-N 415.497 3.383 10 50 HGCA Cc1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=S)NC2=O)cc1 2948000 WZQICSWNGCEJJN-UHFFFAOYSA-N 416.886 3.021 10 50 HGCA COCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S 2688797 CHWYBFMXCPCBSA-ZCXUNETKSA-N 410.520 3.451 10 50 HGCA O=C1N=C(N2CCOCC2)S/C1=C1\C(=O)N(Cc2ccc(F)cc2)c2ccccc21 13801207 BITKRKUPXULFHI-HNENSFHCSA-N 423.469 3.045 10 50 HGCA COc1ccc(O)c(CNC(=O)[C@@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2)c1 170626934 SIYKCLPJASFLJI-GFCCVEGCSA-N 409.269 3.377 10 50 HGCA CN(C)CCOC(=O)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S 1867365 JWELNXGAOXAPMY-QINSGFPZSA-N 412.964 3.426 10 50 HGCA COc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)c(OC)c1 19361430 LDCDUMXMBXYQFB-UHFFFAOYSA-N 421.335 3.490 10 50 HGCA COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCc1cccc2ccccc12 1197908 YJGNEXMSJQHPFB-UHFFFAOYSA-N 402.406 3.177 10 50 HGCA COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1cccc(C(=O)O)c1 2301890 NLOLDCJAJMMYCK-CXUHLZMHSA-N 401.465 3.461 10 50 HGCA O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(F)cc1 665109 GXLYVSZTOVKCLU-NTEUORMPSA-N 405.248 3.420 10 50 HGCA O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1 1169953 OMBLLOPEMBTSNV-UHFFFAOYSA-N 407.278 3.487 10 50 HGCA COc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1C(C)C 67613381 BVGNVYAKPHCFJS-UHFFFAOYSA-N 404.532 3.134 10 50 HGCA CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1 1186988 VPBHJWICKGMUSE-VKAVYKQESA-N 404.557 3.089 10 50 HGCA COc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)cc([N+](=O)[O-])c1O 15659247 PAEPGGWBQDADDM-SDQBBNPISA-N 417.761 3.469 10 50 HGCA COc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1OC 19361429 JCIASQYLUWYITH-UHFFFAOYSA-N 421.335 3.490 10 50 HGCA Cc1ccc(CN2CCC(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)cc1 44910861 LPTDSQNEQSIQJC-UHFFFAOYSA-N 407.558 3.360 10 50 HGCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(O)c(OC)c3)C2=O)cc1 852788 QARRMTOPJAWRNQ-RIYZIHGNSA-N 416.817 3.119 10 50 HGCA Cc1cc(C)n(C[C@H]2CN(C(=O)NCc3ccc(N4CCCCC4)cc3)CCO2)n1 2325727215 QQXAPRNGHUXVPN-JOCHJYFZSA-N 411.550 3.101 10 50 HGCA COc1ccc(OC)c(N2C(=O)/C(=C\Nc3ccc(Cl)cc3)C(=O)NC2=S)c1 16662463 POWYSECAPVUCHZ-UVTDQMKNSA-N 417.874 3.101 10 50 HGCA COc1ccc(C(=O)Oc2cc(/C=C3\SC(=S)NC3=O)ccc2OC)cc1 15769528 MADFOFGRXZLDNA-YBEGLDIGSA-N 401.465 3.412 10 50 HGCA COc1cc(/C=C2/SC(N)=NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16667663 DHQUWXZBFZOETI-VIZOYTHASA-N 416.371 3.233 10 50 HGCA aggregator COc1ccc(CN[C@H]2CCCN(C3Cc4ccccc4C3)C2)cc1Cn1cncn1 19794592 GGXYSMKXBGUHBI-QHCPKHFHSA-N 417.557 3.056 10 50 HGCA O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cc(O)ccc1Br 334162678 FDJIEFBIDOUORK-WDZFZDKYSA-N 411.614 3.409 10 50 HGCA Cc1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)c([N+](=O)[O-])c1 1805113 WGEZPZHLFSAVQD-VGOFMYFVSA-N 404.425 3.449 10 50 HGCA COc1ccccc1C(=O)Nc1cccc(N2CCC(NCCn3ccnc3)CC2)c1 15001770 CVBLOZUKLMAALM-UHFFFAOYSA-N 419.529 3.403 10 50 HGCA O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)[C@@H]1Cc2cccc(F)c2O1 170640169 ZEMOMNATNLKKEZ-SFHVURJKSA-N 424.394 3.301 10 50 HGCA CN(C)c1ccc(/C=C/CN2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1 12246911 BTBDANZYFFLMHW-IOUFHMPJSA-N 422.577 3.194 10 50 HGCA COc1cc2c(cc1OC)CN([C@H]1CCCN(Cc3c(O)cccc3OC)C1)CC2 19228879 TTXZETGYPVHLOM-IBGZPJMESA-N 412.530 3.441 10 50 HGCA O=C(Nc1ccc(O)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 9287830 TWCIEMJYDPNODF-UHFFFAOYSA-N 416.389 3.139 10 50 HGCA O=C1N=C(O)/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)N1c1ccc(Br)cc1 16993766 OGOYKBIANQQJTM-YRNVUSSQSA-N 406.148 3.457 10 50 HGCA COc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)c([N+](=O)[O-])c1 4757722 YXDWWHDLDXAFSI-UHFFFAOYSA-N 419.865 3.293 10 50 HGCA CCOc1ccc2[nH]c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)cc2c1 20130380 BJLLFFURGMKLFK-HAKPAVFJSA-N 416.524 3.307 10 50 HGCA CN1CCN(c2ccc(CNC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)CC1 67621542 SCKCHRZHHURQQR-UHFFFAOYSA-N 424.564 3.106 10 50 HGCA CN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1Br 15659845 FTKSAPYNYFBPPM-ZROIWOOFSA-N 404.239 3.116 10 50 HGCA COc1ccc(N2C(=O)N=C(O)/C(=C\c3c(OC)cc(OC)cc3OC)C2=O)cc1 1305261 PRMNWWHVGQVFBL-LFIBNONCSA-N 412.398 3.228 10 50 HGCA CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1 20265498 OHKYYKQWKUKHSP-SDXDJHTJSA-N 417.600 3.004 10 50 HGCA O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 1220274 BKPODOLNHJJRDQ-WUXMJOGZSA-N 421.634 3.475 10 50 HGCA COc1cccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c1OC(C)C 15012814 WZIRKVOSZFXJEZ-WJDWOHSUSA-N 414.458 3.453 10 50 HGCA COc1ccc(N2CCN(C(=O)CSCc3ccc([N+](=O)[O-])cc3)CC2)cc1 1149826 APJGGMGFBLUGNJ-UHFFFAOYSA-N 401.488 3.185 10 50 HGCA COc1ccc(CN[C@@H]2CCCN(Cc3ccccc3F)C2)cc1Cn1cncn1 23375324 YAOPMKKVUUVRBR-OAQYLSRUSA-N 409.509 3.228 10 50 HGCA COC(=O)C[C@H](CC(C)C)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409413843 KXLMOTVNVHEOCY-INIZCTEOSA-N 403.475 3.209 10 50 HGCA Cc1ccc(C)c(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)c1 2978237 VPJWDOMMZJSSDG-UHFFFAOYSA-N 403.438 3.087 10 50 HGCA O=C1NC(=S)S/C1=C1\C(=O)Nc2c(Br)cc(Br)cc21 13777809 GQNOMVMLQLXHMS-VURMDHGXSA-N 420.107 3.023 10 50 HGCA O=C(Nc1cccc(N2CCCCCC2)c1)c1ccc(CN2C(=O)CNC2=O)cc1 170637022 DQHMGQFVMOLCOD-UHFFFAOYSA-N 406.486 3.371 10 50 HGCA CCc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(O)c(Br)c2)C1=O 15837738 OPCFQMCPAJMISN-LCYFTJDESA-N 415.243 3.384 10 50 HGCA CN1C(=O)c2ccc(N3C(=O)c4ccc(Oc5ccc(N)cc5)cc4C3=O)cc2C1=O 3100795 PJQMLQQUCGVEMG-UHFFFAOYSA-N 413.389 3.088 10 50 HGCA O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1 100334269 BRPXBFGWZBBNCG-PCCBWWKXSA-N 423.424 3.382 10 50 HGCA Cc1c(N2C(=O)/C(=C\c3cccnc3)SC2=S)c(=O)n(-c2ccccc2)n1C 5046640 AODMTSXRUNLMKY-LFIBNONCSA-N 408.508 3.285 10 50 HGCA COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(=O)O 12377984 IFGGKJOLVJCZNR-NVNXTCNLSA-N 405.453 3.153 10 50 HGCA Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(O)c([N+](=O)[O-])c4)S3)CC2)cc1 36218314 SDVSNBQLJUVWGF-CPNJWEJPSA-N 424.482 3.401 10 50 HGCA O=C(NCc1cc(F)cc(F)c1)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O 263616734 KGZATEJRMWOHDO-UHFFFAOYSA-N 408.401 3.019 10 50 HGCA CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1 44075886 IIHLDMYXACDQGQ-MKSIGINJSA-N 402.476 3.406 10 50 HGCA COc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1Br 967020 KHUCIKRVCMDNPU-YRNVUSSQSA-N 402.291 3.134 10 50 HGCA CN1CCCc2cc(CNC(=O)[C@@H]3CCC(=O)N(Cc4cccc(F)c4)C3)ccc21 11822050 ZROJKTBANWRYRT-HXUWFJFHSA-N 409.505 3.263 10 50 HGCA COc1cc(/C=C2/C(=O)NN(c3cccc(F)c3)C2=O)ccc1OC(=O)c1ccco1 1145382 DSIFLCRZJBFRNA-YBEGLDIGSA-N 422.368 3.108 10 50 HGCA COc1ccc(N2CCN(C(=O)[C@H](NC(=O)[C@@H]3CCCC[C@H]3C)C(C)C)CC2)cc1 238997388 AFIXIVAVUFHZSE-STZQEDGTSA-N 415.578 3.311 10 50 HGCA CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCCC4)c(F)c3)C2=O)c1 1135147 WOBHCNIZBSCLAA-LDADJPATSA-N 423.444 3.491 10 50 HGCA Cc1ccc(CN2C(=O)/C(=C3\SC(N4CCOCC4)=NC3=O)c3ccccc32)cc1 2674146 ZSJUYQANAHUQRU-VXPUYCOJSA-N 419.506 3.215 10 50 HGCA O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 15658704 XUAMTRORLUORQX-YBEGLDIGSA-N 409.329 3.161 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(C)n1C 15769256 PCDBKMAXGFIPJH-OVCLIPMQSA-N 418.316 3.236 10 50 HGCA CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCOCC2)c1O 20789855 DSYQEYPVKFDJDP-UHFFFAOYSA-N 405.454 3.437 10 50 HGCA COc1cc(-c2c3cn[nH]c3nc3c2oc2c(O)c(O)ccc23)ccc1OCC(=O)O 217848324 DQUDZHHASPRDAF-UHFFFAOYSA-N 421.365 3.408 10 50 HGCA biogenic CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)ccc1OCC(N)=O 13914980 MDMZBJQFFVCYHD-YVLHZVERSA-N 413.861 3.409 10 50 HGCA COC(=O)c1cccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)c1 2833108 QXCGDDILVSGNPN-RIYZIHGNSA-N 403.437 3.019 10 50 HGCA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1cccc(OC)c1O)CC2 11964473 NPNXUVVYSWMQKG-FQEVSTJZSA-N 424.541 3.370 10 50 HGCA CC(=O)N1CCN([C@@H]2CN(C(=O)c3cc(C)ccc3-n3c(C)ccc3C)C[C@H]2C)CC1 752782292 CEBIDUDYJZSOSI-HOYKHHGWSA-N 422.573 3.027 10 50 HGCA Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C)C3=O)c3ccccc32)c1 2262351 BVRXMZNOLVQJRN-ZCXUNETKSA-N 423.519 3.182 10 50 HGCA CCc1ccc(Nc2nc(N)nc(CN3CCN(c4ccc(OC)cc4)CC3)n2)cc1 54274326 HIOUGYLEXZGRNR-UHFFFAOYSA-N 419.533 3.091 10 50 HGCA O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc([N+](=O)[O-])cc1Br 100806696 FEFYYUKXJLZQKF-UHFFFAOYSA-N 411.208 3.414 10 50 HGCA COc1ccc(CNC(=O)c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1OC 4623058 OPTFPDLSPFMJOX-UHFFFAOYSA-N 404.426 3.475 10 50 HGCA Cc1cc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(C)c3C)C2=O)ccc1Br 4754899 HMMFTAGOEZZTCH-DHDCSXOGSA-N 416.275 3.379 10 50 HGCA CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 16309452 YWCUROCPEZRHNC-LFIBNONCSA-N 414.259 3.182 10 50 HGCA COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)c1O 15799682 ICNIIGORNVGNFP-YRNVUSSQSA-N 417.374 3.120 10 50 HGCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CCOc4ccccc4)C3)CC2)cc1 55211805 ASOPUJDGHOQKGW-QFIPXVFZSA-N 423.557 3.277 10 50 HGCA COc1ccc(/C=C2\C(=O)N=C(O)N(c3ccc(C)c(C)c3)C2=O)c(OC)c1OC 8738569 GWTIFQMTIWSUJD-LFIBNONCSA-N 410.426 3.200 10 50 HGCA COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1 8829858 LRPXOVKZJSLAFG-ATVHPVEESA-N 418.405 3.277 10 50 HGCA CCOc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc(Br)c1O 16225369 OXFZIJOIRDGWIL-ZSOIEALJSA-N 417.259 3.323 10 50 HGCA CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(O)cc3)C(C(=O)OC)=C2C)cc1 1163984 RWVXUSIIAULJSN-UYRXBGFRSA-N 407.422 3.446 10 50 HGCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1O 1213711 PHZSOOWMYUHYKC-MDWZMJQESA-N 421.634 3.475 10 50 HGCA O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1cccs1 4754692 CDXIPILNPFZFKH-FOWTUZBSSA-N 400.485 3.449 10 50 HGCA CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccncc2)cc1 1181901 OJLFIKGSXJJYEI-CJLVFECKSA-N 400.482 3.235 10 50 HGCA CCOC(=O)c1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1 1245307 USGIZGNZBYCYBD-QGOAFFKASA-N 407.426 3.436 10 50 HGCA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2O)C(=O)N1Cc1ccccc1 195819688 HZUINGSLGSOXRQ-FDFHNCONSA-N 400.434 3.439 10 50 HGCA O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1C[C@H]1c1ccc(F)c(F)c1 170623403 XMIAWYMKSQYJLU-DLBZAZTESA-N 404.432 3.485 10 50 HGCA O=C(c1ccncc1)N1CCCN(C2CCN(c3ccc4c(c3)CCC4)CC2)CC1 1775981481 VINWXHGYQLLNJR-UHFFFAOYSA-N 404.558 3.387 10 50 HGCA c1ccc2c(N3CCN(C4CCN(c5ccc6c(c5)OCO6)CC4)CC3)ncnc2c1 1506403672 CYBYSUPAVUPTBP-UHFFFAOYSA-N 417.513 3.150 10 50 HGCA COCCCN1C(=O)/C(=C\c2cc(Br)ccc2OC)C(C(=O)OC)=C1C 8660971 SNICCYUUIIAYMR-PTNGSMBKSA-N 424.291 3.167 10 50 HGCA c1ccc2c3c(cc(N4CCOCC4)c2c1)O[C@@]1(N2CCOCC2)CCCC[C@H]1O3 19376050 LYOMNIBWARIBRS-VWNXMTODSA-N 410.514 3.419 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1C 654410 HJZZGVLSAQIZTE-OQLLNIDSSA-N 418.316 3.236 10 50 HGCA CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S 2299787 IMQNISQFILPSLL-ZCXUNETKSA-N 423.519 3.263 10 50 HGCA CC(=O)N1[C@H](C)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1 226400567 FNJNPAMFNJEOMW-IERDGZPVSA-N 401.532 3.001 10 50 HGCA COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(Br)c1O 842326 PRCCJXJXZGPFRK-SDQBBNPISA-N 423.650 3.278 10 50 HGCA CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(C)C)cc1 1174420 WECMQMGHEHHZIF-NRFANRHFSA-N 401.532 3.003 10 50 HGCA COc1ccc(N2CCN(CCc3cc(OC)c(OC)c(OC)c3)C[C@H]2C)cc1 55112107 OVOLWPCBVFFBNB-QGZVFWFLSA-N 400.519 3.474 10 50 HGCA COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccccc3)C(=O)NC2=S)cc1 1169934 APFIIMKDCGFKFU-XMHGGMMESA-N 403.463 3.317 10 50 HGCA COc1ccc(N2CCN([C@@H]3CCCN(Cc4nc5ccccc5n4C)C3)CC2)cc1 20598339 OTTLISISSFSICC-OAQYLSRUSA-N 419.573 3.369 10 50 HGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCC4CC4)c4ccccc34)[C@@H]21 1772500563 IBVKYWGXNHPPNK-XMMPIXPASA-N 414.509 3.314 10 50 HGCA O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 820101 UNBQBOVBSBBRPG-UHFFFAOYSA-N 407.278 3.487 10 50 HGCA CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1 1174421 WECMQMGHEHHZIF-OAQYLSRUSA-N 401.532 3.003 10 50 HGCA O=C(NC1CCCC1)c1cn([C@@H]2CCCN(Cc3cc(Cl)ccc3O)C2)nn1 12219053 PVOCVQRRULGRDA-QGZVFWFLSA-N 403.914 3.147 10 50 HGCA Cc1cc(-n2c(C)cc(/C=C3/NC(=O)NC3=O)c2C)ccc1I 15768922 APVXFOGBPIKJNN-OVCLIPMQSA-N 421.238 3.187 10 50 HGCA O=C1NC(=S)N=C(O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 18206437 VJRNMNSCQIRNGD-UHFFFAOYSA-N 422.216 3.372 10 50 HGCA O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 758812 CNSYNKHMRYRYBD-LFIBNONCSA-N 418.280 3.291 10 50 HGCA CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 3832803 VPBYLYLGFWJTKS-UHFFFAOYSA-N 420.446 3.221 10 50 HGCA COc1ccc(N2CCN([C@@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1 22914507 IJIFAXXQYQJBAN-OAQYLSRUSA-N 409.530 3.211 10 50 HGCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccc(Cl)cc1 4694537 YHSPGSGLPBLRAQ-UHFFFAOYSA-N 416.886 3.232 10 50 HGCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S 26771419 URSGPXOBQKRWAO-YLQKULKDSA-N 414.464 3.492 10 50 HGCA COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCCC4)c(F)c3)C2=O)cc1 1125727 HQSXCKMMFCEKOC-SFQUDFHCSA-N 409.417 3.101 10 50 HGCA Cc1cc(C(=O)NCc2ccc(N3CCCCC3)cc2)ccc1NS(C)(=O)=O 13646672 MSRCZRNZMRGPDU-UHFFFAOYSA-N 401.532 3.287 10 50 HGCA O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1 4588566 DHESNVROOJFDBC-ATVHPVEESA-N 402.362 3.311 10 50 HGCA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccccc2O)CN1Cc1cccc(Cl)c1 23360580 DBBFQZAFIRKNNP-UXHICEINSA-N 401.938 3.303 10 50 HGCA CCCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3ccccn3c2=O)SC1=S 1305097 BYKIECIJVHGNKV-SQFISAMPSA-N 414.556 3.296 10 50 HGCA COc1cc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)N=C2O)cc([N+](=O)[O-])c1O 15769744 YUCGLPIRWPWFNJ-VGOFMYFVSA-N 411.370 3.433 10 50 HGCA COCCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)SC1=S 2960789 OFPGGHQGMQGHKZ-XGICHPGQSA-N 402.291 3.025 10 50 HGCA COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3c(C)[nH]c4ccccc34)C2=O)c1 1857666672 IEHGJDCVUQOWNE-UHFFFAOYSA-N 405.410 3.160 10 50 HGCA COc1ccc2c3c(n(NC(=O)CC(C)C)c(=O)c2c1OC)-c1ccccc1C3=O 824764600 KWUQCYIIMGEUNP-UHFFFAOYSA-N 406.438 3.346 10 50 HGCA biogenic COc1cc2c(cc1OC)CN([C@@H]1CCCN(Cc3c(O)cccc3OC)C1)CC2 19228877 TTXZETGYPVHLOM-LJQANCHMSA-N 412.530 3.441 10 50 HGCA COc1cc(/C=C2\SC(=S)N(c3cccc(O)c3)C2=O)ccc1OCC(=O)O 1796100 QRNCNXQGZKRVEI-PXNMLYILSA-N 417.464 3.270 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br 766490 GSPAWCCIFHMJIV-UKTHLTGXSA-N 417.284 3.289 10 50 HGCA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(N(C)C)cc2)c(OC)c1 1177363 NDQGUJIBCKTUKR-HXUWFJFHSA-N 410.474 3.036 10 50 HGCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1ccccc1Cl 1178426 FJZHOZBTEBGNKS-UHFFFAOYSA-N 421.236 3.330 10 50 HGCA CN1C(=O)C(=Cc2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N(C)C1=S 1184003 ANTXYDKCOVMQHY-UHFFFAOYSA-N 407.470 3.427 10 50 HGCA COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccc(C)cc1 2775351 HNCWAUQNLLEXEY-UHFFFAOYSA-N 416.886 3.150 10 50 HGCA COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 1857666426 MCSVFBMOUUJANJ-UHFFFAOYSA-N 415.243 3.433 10 50 HGCA O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1 12358828 IJDLCOIGFNUHAQ-ISLYRVAYSA-N 424.412 3.160 10 50 HGCA in-vitro COc1ccc(N2CCN([C@@H]3CCCN(Cc4cc(CC(C)C)[nH]n4)C3)CC2)cc1 20999390 MBMQWKHRUPGWKQ-HSZRJFAPSA-N 411.594 3.403 10 50 HGCA COc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 1153763 IMKXIFUDFAVCJT-CPNJWEJPSA-N 405.385 3.291 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC 1195983 ZTIVVMOGSOXJOP-NTEUORMPSA-N 402.859 3.189 10 50 HGCA COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)cc1 54146911 RMCOYRJAOSRSCK-UHFFFAOYSA-N 419.533 3.145 10 50 HGCA COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2cccc([N+](=O)[O-])c2)C1=O 13573506 WWMLSSSGOILQNZ-GDNBJRDFSA-N 415.452 3.150 10 50 HGCA CCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(c3ccccc3)C2=O)c2ccccc21 1787707 LOTPRGYZAJCOEN-ZCXUNETKSA-N 424.503 3.372 10 50 HGCA COc1ccc(N2CCN(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)cc1 9874091 LBSFWKPBZPVBLD-UHFFFAOYSA-N 401.463 3.075 10 50 HGCA O=S(=O)(NC[C@H]1CCCN(Cc2ccccc2O)C1)c1cccc2cccnc12 12302236 IZMNSMJCBJJSCO-QGZVFWFLSA-N 411.527 3.131 10 50 HGCA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1cccc(OC)c1O)CC2 11964471 NPNXUVVYSWMQKG-HXUWFJFHSA-N 424.541 3.370 10 50 HGCA Cc1cccc(OCC2=NN3C(=N)/C(=C\c4ccc5c(c4)OCO5)C(=O)N=C3S2)c1 3890224 VUHXOEJKPMKVEA-GBNZKNPWSA-N 420.450 3.422 10 50 HGCA O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/C=C/c1ccco1 1101109 STVGXGDGOSEQDW-GSPDUGTFSA-N 403.257 3.430 10 50 HGCA COc1ccc(CN2C(=O)/C(=C3/C(=O)Nc4ccc(OC)cc43)SC2=S)cc1 1175827 LPFXFUPWVHSEFO-MSUUIHNZSA-N 412.492 3.428 10 50 HGCA COc1ccccc1C(=O)NN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S 1230952 PYENDFLGJXNEFW-ATVHPVEESA-N 413.524 3.307 10 50 HGCA C[C@@H]1CN(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)c2cccc(F)c2O1 225521058 IRYVEMRQLNPDJG-CQSZACIVSA-N 417.456 3.423 10 50 HGCA COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O 2346521 FXNBCRABAJZCKV-GDNBJRDFSA-N 415.452 3.150 10 50 HGCA O=C1N=C(O)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1 17195960 UAXKSXCPTYKXJA-PQDCBLBRSA-N 406.438 3.111 10 50 HGCA O=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)c1cccnc1)c1cccnc1 1588947 XAIIOMNIYBYLRE-UHFFFAOYSA-N 413.393 3.179 10 50 HGCA O=C1/C(=C\c2ccc(Cl)c(Cl)c2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 2288636 HDHKEEHVCRAJPD-DAVUEJTQSA-N 408.353 3.382 10 50 HGCA CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)SC1=S 3005286 UGSIXIKZQGWHFJ-WDZFZDKYSA-N 402.291 3.134 10 50 HGCA COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cccc4ccccc34)C2=O)cc1 1174055 WSDYQXIQXKTNMP-CPNJWEJPSA-N 400.390 3.293 10 50 HGCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NC1CCCCC1 1185770 ZRZADLYHITXNCO-BOPFTXTBSA-N 418.540 3.456 10 50 HGCA CN(C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 1175930 YYNTVEQXENLTEN-NBVRZTHBSA-N 418.428 3.349 10 50 HGCA Cc1cc([N+](=O)[O-])cc2c1NC(=O)/C2=C1\SC(=S)N(Cc2ccco2)C1=O 4625710 SFVWEHIEZJFEDB-OWBHPGMISA-N 401.425 3.220 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 753608 JDKRDDMCWLFWQA-OQLLNIDSSA-N 402.859 3.189 10 50 HGCA COc1ccc(N2CCN([C@@H]3CCCN(C4CSCCSC4)C3)CC2)cc1 20539968 ODCQUVIOWBNQDP-LJQANCHMSA-N 407.649 3.130 10 50 HGCA CCCCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 33933330 NIVCCKGCLQZNTR-LUYJPIOASA-N 411.570 3.254 10 50 HGCA OC1CCN(c2ccc(CNc3nc(C(F)(F)F)nc4[nH]cnc34)cc2F)CC1 301056127 BADIJIPCOSJLJC-UHFFFAOYSA-N 410.375 3.084 10 50 HGCA Cc1ccc(-n2c(C)cc(/C=C/C(=O)N3CCN(Cc4ncc[nH]4)CC3)c2C)cc1 2325728765 KSSRORCKGOCQSO-RMKNXTFCSA-N 403.530 3.483 10 50 HGCA COc1ccc(N2CCN(C(=O)[C@H](NC(=O)[C@H]3CCCC[C@H]3C)C(C)C)CC2)cc1 238997387 AFIXIVAVUFHZSE-BVYCBKJFSA-N 415.578 3.311 10 50 HGCA CCOc1ccc(C(=O)O)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O 22238471 NALIJBAHUAKSMN-GZTJUZNOSA-N 408.410 3.067 10 50 HGCA COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1 1146402 UYHDAMHQQCFJED-BOPFTXTBSA-N 424.409 3.489 10 50 HGCA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c1O 137520023 QTHGDONZKVGCNF-TUNNFDKTSA-N 416.433 3.452 10 50 HGCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccccc1Cl 1086712 BASBQJLGHPGMGD-UHFFFAOYSA-N 400.818 3.067 10 50 HGCA CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)ccc1O 2361779 QQXHBOXKZZNQQS-YBEGLDIGSA-N 416.480 3.043 10 50 HGCA Cc1cc(O)c(Br)c(C)c1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 5729381 CAIDLJSEPBROOA-UHFFFAOYSA-N 401.238 3.481 10 50 HGCA O=C1N=C(Nc2cccnc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21 1217252 TXUAYWGUXFYZPU-SEYXRHQNSA-N 401.245 3.249 10 50 HGCA COc1ccc(CCN/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1OC 100309624 SVBZWDUCHAFMKO-QGOAFFKASA-N 410.430 3.051 10 50 HGCA COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nccs3)C2=O)cc1OC 16667826 ADXJCVRQHISZGN-JYRVWZFOSA-N 421.525 3.000 10 50 HGCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])SC1=S 26771422 BIUFBZZZQKVFRJ-KFXIKWRMSA-N 414.464 3.492 10 50 HGCA CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)/C1=C\c1ccc(N(C)C)cc1 16693685 CJLLDOWWBVHSAO-YBEGLDIGSA-N 419.890 3.459 10 50 HGCA CN1CCN(c2ccc(CNC(=O)c3ccc(CN4CCCCC4)cc3)cc2)CC1 67629493 LZUXSANJQBNTHT-UHFFFAOYSA-N 406.574 3.354 10 50 HGCA CCOc1cc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)ccc1O 16677515 AMXLJWOCCUSFLO-BOPFTXTBSA-N 414.508 3.266 10 50 HGCA CN(C)c1ccc(/C=C/CN2CCC(n3cc(C(=O)NC4CCCC4)nn3)CC2)cc1 11787458 FZNOUVBWBZPLPT-AATRIKPKSA-N 422.577 3.367 10 50 HGCA O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1C1CCCC1 100368069 IVZCDYMXPRXYMA-UFYCRDLUSA-N 415.445 3.120 10 50 HGCA O=C(/C=C/C(=O)Nc1ccc2n[nH]cc2c1)NCc1ccc(N2CCCCC2)cc1 778664620 CISNQCZCJIDCAF-ZHACJKMWSA-N 403.486 3.364 10 50 HGCA CCOc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1OC 1195391 CKGBQHDLJIFAMZ-POHAHGRESA-N 421.281 3.187 10 50 HGCA COc1cc(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)cc(OC)c1O 1166228 WBHYSTWRVBEENH-DXNYSGJVSA-N 409.225 3.178 10 50 HGCA CCN(CC)P(=N/N=N/c1ccn2nnnc2n1)(N(CC)CC)N(CC)CC 8444338 FAPZWELYNREHFU-DYTRJAOYSA-N 409.483 3.490 10 50 HGCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1nccs1 1767868 ILUYZCYFMIGBBS-JYRVWZFOSA-N 419.509 3.102 10 50 HGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCC4CC4)c4ccccc34)[C@H]21 1775971296 IBVKYWGXNHPPNK-DEOSSOPVSA-N 414.509 3.314 10 50 HGCA COc1cc(/C=C2\C(=O)N(Cc3ccc(F)cc3)C(=O)N=C2O)cc(OC)c1O 1301902 BARONBAHSSWWNB-AUWJEWJLSA-N 400.362 3.051 10 50 HGCA Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C)C2=O)c2ccccc21 16805518 ZSSQETXSMYFKMO-ZCXUNETKSA-N 423.519 3.182 10 50 HGCA O=C(c1ccccc1)c1coc2ccc(O)c(CN3CCN(c4cnccn4)CC3)c12 253404021 HPMKCPFSCMYRLP-UHFFFAOYSA-N 414.465 3.482 10 50 HGCA CCc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C2=O)cc1 8767305 WCXFWMCSNSQMFZ-MHWRWJLKSA-N 424.409 3.228 10 50 HGCA Cc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(C)c2C)C1=O 1181865 FIOXQUDJCUECLH-OQLLNIDSSA-N 416.275 3.379 10 50 HGCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccnc1 1186528 JBMPJRHRKMRUNP-SXGWCWSVSA-N 413.480 3.040 10 50 HGCA CCOC(=O)c1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OC)cc3OC)C2=O)cc1 17028625 TUYCNXKEITUSPG-GZTJUZNOSA-N 424.409 3.387 10 50 HGCA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCOCC2)c1O 19720854 GRHNVKMSVYIVFQ-UHFFFAOYSA-N 419.481 3.447 10 50 HGCA biogenic COc1ccc(N2CCN([C@H]3CCCN(C4CSCCSC4)C3)CC2)cc1 20539970 ODCQUVIOWBNQDP-IBGZPJMESA-N 407.649 3.130 10 50 HGCA O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCCC1 13519680 RKTLOVVCVMQUQZ-LCYFTJDESA-N 411.346 3.273 10 50 HGCA COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)cc1 96410086 WMEHIIXJQOAAJL-JOCHJYFZSA-N 423.557 3.253 10 50 HGCA CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)c2ccccc21 16790593 HYUMPPNWVAUIMS-MSUUIHNZSA-N 423.519 3.278 10 50 HGCA COC(=O)c1c(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)sc2c1CCCC2 2172649 IOILIKOBAUUZLO-LEWJYISDSA-N 403.500 3.317 10 50 HGCA Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)O)c4ccccc34)C2=O)c1 5530685 NPMWGYYKKKMJOO-VCHYOVAHSA-N 417.421 3.009 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1C 13570345 UYVWKLIMGOUIHM-OVCLIPMQSA-N 402.248 3.071 10 50 HGCA aggregator CCc1noc([C@H](C)NC(=O)CC2(c3ccccc3)C(=O)c3ccccc3C2=O)n1 823569333 GQHMRVAKNJDOAT-AWEZNQCLSA-N 403.438 3.217 10 50 HGCA Cc1nn(-c2ccccc2)c(O)c1/C=C1/C(=O)NN(c2ccc(F)c(Cl)c2)C1=O 1176253 BBHWBMPTHWGEQY-GDNBJRDFSA-N 412.808 3.140 10 50 HGCA CCOc1nc(Nc2ccc(F)cc2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1 4706671 WWCFMEYMTRQENF-UHFFFAOYSA-N 424.480 3.488 10 50 HGCA CCOc1ccc(N2CCN(CCCNC(=S)NC3CCCCC3)CC2)cc1 5063858 ZYHZKIXAKNVOQP-UHFFFAOYSA-N 404.624 3.394 10 50 HGCA COc1ccc(N2CC3(CN(C(=O)[C@H](O)c4ccc(C(F)(F)F)cc4)C3)C2)cc1 2100547618 MBIABDAENATQLD-GOSISDBHSA-N 406.404 3.096 10 50 HGCA CN(C)c1ccc(/C=C/CN2CCC[C@@H](n3cc(C(=O)NC4CCCC4)nn3)C2)cc1 12243164 LCQZRVFXDRFBDN-YHCZKZFASA-N 422.577 3.367 10 50 HGCA c1ccc2c3c(cc(N4CCOCC4)c2c1)O[C@@]1(N2CCOCC2)CCCC[C@@H]1O3 19376052 LYOMNIBWARIBRS-UPVQGACJSA-N 410.514 3.419 10 50 HGCA COc1cc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)ccc1O 13130470 SXGGEIQEHFCTTO-RQNDZEIBSA-N 415.492 3.298 10 50 HGCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1O 1200669 UWADFGNQHMIBFB-ZSOIEALJSA-N 400.818 3.419 10 50 HGCA O=S(=O)(O)c1ccc(/N=N/c2ccc(NCCNCCO)c3ccccc23)cc1 96026679 VTTNOZMMHIJMGL-WCWDXBQESA-N 414.487 3.496 10 50 HGCA O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 1144179 GQEVVWHZGOCRCN-UHFFFAOYSA-N 400.390 3.433 10 50 HGCA COc1cc(/C=C2/SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)ccc1O 1220887 SXGGEIQEHFCTTO-SWEABUAFSA-N 415.492 3.298 10 50 HGCA Cc1ccccc1OCC1=NN2C(=N)/C(=C/c3ccc4c(c3)OCO4)C(=O)N=C2S1 3890503 KPBFJABGPOBRTH-PQNHFCOQSA-N 420.450 3.422 10 50 HGCA O=C(O)c1ccc(/C=C2/SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 6133308 HXKDFHZVIKNBSQ-YLQKULKDSA-N 413.476 3.282 10 50 HGCA CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(OC)c1 1176254 MCMAGHMCJLDLQJ-CPNJWEJPSA-N 407.470 3.203 10 50 HGCA CCOC(=O)[C@@H](C(C)=O)C1([C@@H](O)c2ccc(CC)cc2)C(=O)c2ccccc2C1=O 16511929 YRYYJMPIKJTDCU-UXHICEINSA-N 408.450 3.116 10 50 HGCA Oc1cc(CNC(=S)/C=C/c2cc(O)c(O)c(Br)c2)cc(O)c1O 167296458 NIPUPOUEGOSAAO-OWOJBTEDSA-N 412.261 3.108 10 50 HGCA COc1ccc(N2CCN(C(=O)c3ccc(I)cc3)CC2)cc1 1117862 PUYCUMCTVARUMM-UHFFFAOYSA-N 422.266 3.262 10 50 HGCA COc1cc(OC)c(OC)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 1192647 AVMUPKVMGMDAJC-ZSOIEALJSA-N 416.817 3.032 10 50 HGCA CCS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1 10112144 XILDNGPXLGFEKU-UHFFFAOYSA-N 401.532 3.369 10 50 HGCA CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1O 978873 CCWOEKKEQDLVMY-NTEUORMPSA-N 402.859 3.276 10 50 HGCA O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccncc1 13534589 SEBJBTBUHVAQCG-LCYFTJDESA-N 420.313 3.390 10 50 HGCA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc2c1CC[C@H](CC)C2 169300663 BKKVYXBZSGFURC-CNKAJHMSSA-N 421.515 3.256 10 50 HGCA COc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O 2898237 UAPHFKWQTOTSJC-GXDHUFHOSA-N 417.284 3.289 10 50 HGCA Cc1n[nH]cc1C(=O)NC[C@@H]1CN(c2cccc(F)c2[N+](=O)[O-])Cc2ccccc21 1875358645 DCLUWSNXSGVWNX-OAHLLOKOSA-N 409.421 3.299 10 50 HGCA COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 978923 QKRKPIZBNNLHGD-UNOMPAQXSA-N 408.410 3.476 10 50 HGCA COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1 13152947 HPPOSIHXJHFNPG-UHFFFAOYSA-N 420.263 3.328 10 50 HGCA CCOc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC 15659688 UJSOKXDFFXYFAB-ZROIWOOFSA-N 417.259 3.318 10 50 HGCA CS(=O)(=O)Oc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1 16193382 DEYVTJZQEJZZKP-WJDWOHSUSA-N 405.522 3.426 10 50 HGCA CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)COc1ccccc1C(C)(C)C 225584134 KQHXVYFUGLIODO-KRWDZBQOSA-N 415.486 3.065 10 50 HGCA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(N3CCOCC3)cc2)NC(=S)N1 719116 DGTSEKDQCZFYTQ-NRFANRHFSA-N 423.538 3.059 10 50 HGCA Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc(C(=O)O)cc1 3956875 RUUSSXVIXNVSDG-VHEBQXMUSA-N 402.388 3.247 10 50 HGCA COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 22228532 ISMFLEZCVOEHIO-XNTDXEJSSA-N 417.284 3.289 10 50 HGCA CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 1199280 OJQXMOFSXIFCKV-SFQUDFHCSA-N 410.495 3.488 10 50 HGCA COc1ccc(OC)c(-c2ccc(O)c(CN3CCN(c4ncccn4)CC3)c2)c1 14976064 SZYZOMQNMMSTNF-UHFFFAOYSA-N 406.486 3.189 10 50 HGCA O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(Br)ccc1O 1184101 IPXSHLQHRWQXMK-DHZHZOJOSA-N 421.247 3.125 10 50 HGCA O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccc(O)cc1 4190236 NOHJOIBUFJKSAV-QGOAFFKASA-N 410.455 3.093 10 50 HGCA COc1cc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)ccc1O 13130469 SXGGEIQEHFCTTO-FMNVXAMXSA-N 415.492 3.298 10 50 HGCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)NCc4ccccc4)C3)CC2)cc1 55281489 VGDHPUNKXUFLAM-QFIPXVFZSA-N 408.546 3.191 10 50 HGCA CC1=N[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(Oc2ccccc2)cc1 340847669 NLCGALQKSVWEPP-QGZVFWFLSA-N 411.483 3.018 10 50 HGCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1F 1184291 FJUXMUYEPRUSFF-UHFFFAOYSA-N 414.458 3.012 10 50 HGCA O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S 2815921 BIUFBZZZQKVFRJ-CNYBTUBUSA-N 414.464 3.492 10 50 HGCA COc1ccc(/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)c(OC)c1 13943130 NRIMKACVIDJBBV-STZFKDTASA-N 423.538 3.492 10 50 HGCA O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1C[C@H]1c1ccc(F)c(F)c1 170623404 XMIAWYMKSQYJLU-IRXDYDNUSA-N 404.432 3.485 10 50 HGCA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O 4687970 LEIWKYWRRKAMGA-TVNQGELYSA-N 413.293 3.113 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1 12362852 YVPLAARKUDMTGV-XDHOZWIPSA-N 402.479 3.320 10 50 HGCA c1ccc2c3c(cc(N4CCOCC4)c2c1)O[C@]1(N2CCOCC2)CCCC[C@@H]1O3 19376051 LYOMNIBWARIBRS-LADGPHEKSA-N 410.514 3.419 10 50 HGCA CCN(CC)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)C(C)C)n3CC2)cc1 20918830 WVMAHSHEPRCBDB-SFHVURJKSA-N 412.582 3.016 10 50 HGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NC4CC4)c4ccccc34)[C@@H]21 1772501685 YWYAOLJAXRCEMK-HSZRJFAPSA-N 400.482 3.067 10 50 HGCA COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 1160632 IGXPCQIUYWTDAU-HKWRFOASSA-N 405.450 3.389 10 50 HGCA O=C(O)CN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)SC1=S 2917181 JQHZZNDSOFKVNC-OQLLNIDSSA-N 417.439 3.331 10 50 HGCA COc1ccc(N2CCN([C@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1 22914513 IJIFAXXQYQJBAN-NRFANRHFSA-N 409.530 3.211 10 50 HGCA COc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)cc1 15800021 WRQBEFIJZLEUBS-NDENLUEZSA-N 419.437 3.358 10 50 HGCA O=[N+]([O-])c1cccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)c1 1217231 LNUDVIBPYDFDBX-UHFFFAOYSA-N 406.280 3.381 10 50 HGCA Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3nnc(-c4ccccc4)s3)C2=O)c1 4838022 HJMVNUJREXMLEM-PTNGSMBKSA-N 405.439 3.092 10 50 HGCA COc1ccc(N2CCN(CC(=O)Nc3ccccc3Br)CC2)cc1 52537598 OJHBHUYFHBRCJV-UHFFFAOYSA-N 404.308 3.218 10 50 HGCA CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C(F)(F)F)ccc1Cl 2082929042 SGXNVUGBKOKTTH-LLVKDONJSA-N 421.828 3.060 10 50 HGCA COc1ccc(N2CCN([C@H]3CCCN(Cc4nc5ccccc5n4C)C3)CC2)cc1 20598340 OTTLISISSFSICC-NRFANRHFSA-N 419.573 3.369 10 50 HGCA COc1ccc(N2CCN(c3nc(Nc4ccc(F)cc4)nc(OC)n3)CC2)cc1 1102699 ZZGXAOTUQMPJSZ-UHFFFAOYSA-N 410.453 3.098 10 50 HGCA COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3c(C)[nH]c4ccccc34)C2=O)c1 9332861 IEHGJDCVUQOWNE-WJDWOHSUSA-N 405.410 3.160 10 50 HGCA CCc1cc(=O)oc2c(C)c(O)c(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc12 409414926 ZKQGTRNDKUTJSQ-WBVHZDCISA-N 406.482 3.150 10 50 HGCA biogenic CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccccc1O)CC2 12184822 FLMVCIGUARIARS-SFHVURJKSA-N 423.517 3.152 10 50 HGCA CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C)c3ccc(N4CCCC4)cc3)ccc21 67622185 ZBEOHQXHDXPVOG-MRXNPFEDSA-N 413.543 3.235 10 50 HGCA COc1cccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1 1180474 MLYUCQIUKFDIHM-OQLLNIDSSA-N 401.216 3.124 10 50 HGCA O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 1178746 YXOLARCNDVLAEV-ATVHPVEESA-N 408.410 3.439 10 50 HGCA COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc(OC)c(O)c4)C3)CC2)cc1 20540516 FAOOTGCMDDWOFG-NRFANRHFSA-N 411.546 3.196 10 50 HGCA COc1ccccc1N1CCN([C@H]2CCCN(Cc3c(O)cccc3OC)C2)CC1 20118983 CJOVYWGSNPCKQR-IBGZPJMESA-N 411.546 3.196 10 50 HGCA CCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775972403 ZGXWTQZGVXYHMQ-QHCPKHFHSA-N 402.498 3.314 10 50 HGCA O=C(O)c1cccc(N2C(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)SC2=S)c1 4918606 IUCUQSZARKVCKI-VGOFMYFVSA-N 402.409 3.404 10 50 HGCA COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)N=C2O)c([N+](=O)[O-])cc1OC 1207423 RTDNNQZWEXCNES-RIYZIHGNSA-N 411.370 3.427 10 50 HGCA CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2cccnc2)cc1 852142 WQPNXJPQZFAWST-PXLXIMEGSA-N 400.482 3.235 10 50 HGCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Cl)c1O 2810616 KHTOOMDGBVRSPW-UXBLZVDNSA-N 407.209 3.374 10 50 HGCA CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1 3004785 QFSXKPACOVGYCC-PDGQHHTCSA-N 423.494 3.224 10 50 HGCA CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)c(O)c(OC)c3)C2=O)cc1 4704221 ZXFJEOCNWLOULF-ZSOIEALJSA-N 400.818 3.283 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc(Br)cc1F 1178806 RCZBMURTXUZQQS-NTUHNPAUSA-N 420.238 3.087 10 50 HGCA O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 13603209 VMUQRYGWZWRLPN-CGYDICSFSA-N 408.353 3.382 10 50 HGCA CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccccc3O)CC2)CC1 4560640 NCZWTLLZOLJPEL-UHFFFAOYSA-N 423.557 3.352 10 50 HGCA COc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@H](CCO)C2)c(O)c1 105607972 CBUPTQRJUFOQDP-OAQYLSRUSA-N 414.546 3.095 10 50 HGCA c1ccc([C@H](CCn2cncn2)NC2CCN(c3ccc4c(c3)OCO4)CC2)cc1 1506396665 LTNROCGSRJLLOP-NRFANRHFSA-N 405.502 3.397 10 50 HGCA CC[C@H](C)Oc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br 660071 VNOSZQZQEWWNOI-JTQLQIEISA-N 411.321 3.225 10 50 HGCA COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c(OC)c1 15659252 VXYNWEPUDNBICJ-GZTJUZNOSA-N 424.453 3.304 10 50 HGCA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])SC1=S 26771421 BIUFBZZZQKVFRJ-YLQKULKDSA-N 414.464 3.492 10 50 HGCA CN(C)c1ncc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N=C2O)cn1 33876019 KPFLOUZJVOTYRJ-AWNIVKPZSA-N 421.404 3.233 10 50 HGCA O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1 2936664 YDOCHJIGBVPZSN-SFQUDFHCSA-N 402.362 3.311 10 50 HGCA CC[C@@H]1CCc2c(sc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)c2C(N)=O)C1 5764260 MBBJNJCADUBLNX-GFCCVEGCSA-N 421.544 3.121 10 50 HGCA COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1 1199005 SZRLZZCSDZKFTF-BOPFTXTBSA-N 408.410 3.476 10 50 HGCA O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)C(=O)N1 1175072 KHYPNGVLTOFMKQ-UHFFFAOYSA-N 408.417 3.442 10 50 HGCA Cc1c(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cnn1C 2797321 KMFFVOTWHWDVCS-UHFFFAOYSA-N 402.479 3.477 10 50 HGCA CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCc1ccc(Cl)cc1 1220880 DEJKXFDJQNRBRL-UHFFFAOYSA-N 416.886 3.232 10 50 HGCA CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nccs3)C2=O)cc1 13382173 NHJIBHOHFMBFFB-LCYFTJDESA-N 405.526 3.382 10 50 HGCA COc1ccc(-c2c(C(F)(F)F)oc3c(CNCCO)c(O)ccc3c2=O)cc1 23127139 TXBXUUUGZBSFBX-UHFFFAOYSA-N 409.360 3.275 10 50 HGCA biogenic COc1cc(CCNCc2ccccc2O)c(OC)cc1I 90527422 FEUZHYRXGQTBRO-UHFFFAOYSA-N 413.255 3.346 10 50 HGCA in-vitro COc1cc(/C=C2\C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc(OC)c1O 9332871 SMGRDNSCUACZIW-OVCLIPMQSA-N 410.426 3.001 10 50 HGCA COc1cccc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1 13603303 CKEPCBJDBYDZMI-DHDCSXOGSA-N 415.452 3.150 10 50 HGCA COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1Br 15823239 BFYJOMOZZFQVLG-FLIBITNWSA-N 419.206 3.263 10 50 HGCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4ccccc4N(C)C)C3)CC2)cc1 55099981 QCLISXQLYLSPEQ-NRFANRHFSA-N 422.573 3.188 10 50 HGCA O=C1N=C(N2CCOCC2)S/C1=C1\C(=O)N(Cc2ccccc2F)c2ccccc21 2307138 ABLHQEPNBSAQHZ-HNENSFHCSA-N 423.469 3.045 10 50 HGCA CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c(OCC)c1 15722792 IOKJGRRHGGFUMU-PDGQHHTCSA-N 410.426 3.159 10 50 HGCA Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4O)o3)C2=O)cc1 16677870 XZFVUJCAKIFHRB-BOPFTXTBSA-N 405.366 3.330 10 50 HGCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)c(Br)c1 22135483 KJCLYBBKYDVCBI-KPKJPENVSA-N 421.634 3.475 10 50 HGCA CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)N(C)C)cc1 100257862 KRXOQSCHUWIUHG-MOSHPQCFSA-N 412.515 3.272 10 50 HGCA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C(=O)N1Cc1ccccc1 230035790 HZUINGSLGSOXRQ-YPAWHYETSA-N 400.434 3.439 10 50 HGCA COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCc2ccccc2OC)c(O)c1 11881139 HPGPPIRVRWNCEN-NRFANRHFSA-N 424.541 3.370 10 50 HGCA CN(C)c1ccc(/C=C/CN2CCCC[C@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1 12246912 BTBDANZYFFLMHW-BDNZGDGKSA-N 422.577 3.194 10 50 HGCA CCS(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1 13672857 GMBFSHGCGRTOAY-UHFFFAOYSA-N 401.532 3.003 10 50 HGCA COc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O 15836044 GMDMEXBNAVEIRW-XFXZXTDPSA-N 419.206 3.263 10 50 HGCA O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 1213657 KIRYNGXCMRHHRL-UUILKARUSA-N 421.634 3.293 10 50 HGCA COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)cc(OC)c1OC 4804176 LXIOCWHZYFULMV-NHSARVKJSA-N 402.476 3.378 10 50 HGCA COc1cc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)cc(Cl)c1O 15658711 WDJYTHHNQKBTGF-XGICHPGQSA-N 423.650 3.278 10 50 HGCA O=C(CCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)N1CCCC1 1146286 NJNYRMHTMPTUAJ-LFIBNONCSA-N 404.513 3.019 10 50 HGCA CCOc1cccc(CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)c1O 12022948 QZIITYVXEIOVQW-LJQANCHMSA-N 417.594 3.336 10 50 HGCA CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1O 1202988 KJCSBHOKDDZHHZ-MDWZMJQESA-N 403.232 3.015 10 50 HGCA Cc1cc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)ccc1Br 660039 KVTSSFGPNUPSJM-UHFFFAOYSA-N 418.316 3.079 10 50 HGCA C/C(NCCCN(C)C)=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F 17747022 SDMRAMFBDVZZRU-SDNWHVSQSA-N 411.453 3.377 10 50 HGCA COc1cc(OC)c(/C=C2\C(=O)N(Cc3ccc(F)cc3)C(=O)N=C2O)c(OC)c1 1306309 QLTBEXJMSWHKJH-YBEGLDIGSA-N 414.389 3.354 10 50 HGCA CCN(CC)c1ccc([C@H]2N(C(C)=O)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 1436828 ICZVYHNCKZJOJV-QFIPXVFZSA-N 415.559 3.393 10 50 HGCA CCOc1ccc2[nH]c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)cc2c1 20130384 BJLLFFURGMKLFK-DISPHTKASA-N 416.524 3.307 10 50 HGCA O=C(O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 4833770 YPQYLBNEWODDRE-QPEQYQDCSA-N 404.300 3.462 10 50 HGCA COc1cc(OC)c(OC)cc1/C=C1/C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O 15856845 MJOFCBONTDJDHZ-SXGWCWSVSA-N 424.453 3.304 10 50 HGCA Cc1ccccc1OCC1=NN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1 16213761 OUTDYWPRALEXAN-JDNHBDJVSA-N 411.399 3.194 10 50 HGCA CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCCN1CCOCC1 17093241 LBPXTOAACDXCMT-NBVRZTHBSA-N 422.572 3.017 10 50 HGCA COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2c(c1N)C(=O)c1ccccc1C2=O 5007900 BXIGAWRFDMDLTL-UHFFFAOYSA-N 422.462 3.162 10 50 HGCA CC[C@H]1CCc2c(sc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)c2C(N)=O)C1 5764261 MBBJNJCADUBLNX-LBPRGKRZSA-N 421.544 3.121 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(OC)c1C 1150722 IBLLHNFYYPFTIZ-XNTDXEJSSA-N 400.818 3.332 10 50 HGCA N=C1/C(=C/c2ccc3c(c2)OCO3)C(=O)N=C2SC(COc3ccccc3)=NN12 3864211 WWOXIOCGVLWFBC-FIZBDXDJSA-N 406.423 3.113 10 50 HGCA COc1cccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N(C)C)c1O 12099939 LPCGNXOQJBKOBB-MSOLQXFVSA-N 404.507 3.363 10 50 HGCA COc1ccc(CN2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c(O)c1 20599939 WDGGTMDKIMEUFE-FQEVSTJZSA-N 411.546 3.196 10 50 HGCA COc1ccc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 953448 DRICNOUPKNNCRZ-UHFFFAOYSA-N 400.422 3.225 10 50 HGCA Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1F 1152155 FXRFFUSQVKGQMJ-GZTJUZNOSA-N 407.401 3.488 10 50 HGCA Cc1cccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=S)NC2=O)c1 2993530 RIXWTBUZCUKTHV-UHFFFAOYSA-N 416.886 3.021 10 50 HGCA CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)ccc21 67604140 XACYFGOMJAZTNF-UHFFFAOYSA-N 413.543 3.064 10 50 HGCA Cc1c(C=C2C(=O)NC(=S)N(C)C2=O)c2ccccc2n1Cc1ccccc1F 2049448878 HRLYKFRCWSIEDB-UHFFFAOYSA-N 407.470 3.394 10 50 HGCA CN1C(=O)C(=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N(C)C1=S 1184144 GIUSKHYFIVTWAR-UHFFFAOYSA-N 405.819 3.107 10 50 HGCA O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 101098339 BRPXBFGWZBBNCG-HBMCJLEFSA-N 423.424 3.382 10 50 HGCA COc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OC 13915205 SGCFIHWZFUALFV-ZSOIEALJSA-N 400.818 3.019 10 50 HGCA O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N2 217684006 FKCUFGDZFCIEGA-XCGNWRKASA-N 406.438 3.446 10 50 HGCA CCOC(=O)c1c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)sc2c1CC[C@@H](CC)C2 239025327 BKKVYXBZSGFURC-BOFATEMHSA-N 421.515 3.256 10 50 HGCA CCOc1cccc(CN2CCC[C@@H](CCC(=O)N(C)C3CCN(C)CC3)C2)c1O 12022945 QZIITYVXEIOVQW-IBGZPJMESA-N 417.594 3.336 10 50 HGCA CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-] 230094836 IDUMJVMUHFWUKL-GPHILITQSA-N 424.457 3.226 10 50 HGCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=O)c(C)c1 1175913 GHNZWCFYKZLDTK-MDWZMJQESA-N 415.243 3.438 10 50 HGCA COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)c1O 95531939 KDYSIWUHBUPDMJ-NTUHNPAUSA-N 417.761 3.469 10 50 HGCA O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1cccc(C(=O)O)c1 2930462 RQJOQXVBYSGFFS-OQLLNIDSSA-N 416.455 3.364 10 50 HGCA O=S(=O)(Nc1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1cc2ccccc2o1 170617694 DBBHOPXXBKNDFE-UHFFFAOYSA-N 420.390 3.495 10 50 HGCA COc1ccc(N2CC3(C2)CN(c2ncccc2C(=O)N2C[C@H]4CC[C@@H]2C4)C3)cc1 2356162855 MPFKOTJTXOESTK-PKOBYXMFSA-N 404.514 3.041 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1Br 1189791 GQWVPPAQWAALCB-NTEUORMPSA-N 415.243 3.120 10 50 HGCA Cc1cc(C(F)(F)F)nc(CCNC2CCN(c3ccc4c(c3)OCO4)CC2)n1 1506421597 KECZHIAKGUYPBA-UHFFFAOYSA-N 408.424 3.334 10 50 HGCA COc1ccc(N2CCN(C(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 4622555 PYCDZACSMBDTIR-UHFFFAOYSA-N 413.587 3.435 10 50 HGCA COc1ccc(CN2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)c(O)c1 20599938 WDGGTMDKIMEUFE-HXUWFJFHSA-N 411.546 3.196 10 50 HGCA COC(=O)CCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)SC1=S 1297739 KGTUVGLKTKPABZ-XYOKQWHBSA-N 416.318 3.222 10 50 HGCA O=C1N=C(O)/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N1 1069289 SUBNKBCWUDDWHQ-UHFFFAOYSA-N 419.393 3.039 10 50 HGCA aggregator Cc1ccc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)c(C)c1 2977615 ZEHTXGDRHCGSHR-UHFFFAOYSA-N 403.438 3.087 10 50 HGCA O=C(O)c1ccc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 6133302 HXKDFHZVIKNBSQ-KFXIKWRMSA-N 413.476 3.282 10 50 HGCA COc1ccc(N2CC3(CN(C(=O)[C@@H](O)c4ccc(C(F)(F)F)cc4)C3)C2)cc1 2100547621 MBIABDAENATQLD-SFHVURJKSA-N 406.404 3.096 10 50 HGCA COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c1 13601323 GCNBSRZLWMLDNH-WJDWOHSUSA-N 400.481 3.250 10 50 HGCA COc1ccc(O)c(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@H](CCO)C2)c1 104415178 UTAKFJUJBDAJBM-OAQYLSRUSA-N 414.546 3.095 10 50 HGCA O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 1439579 ACSFSZJBMRRQRI-UHFFFAOYSA-N 407.278 3.487 10 50 HGCA COc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@@H](CCO)C2)c(O)c1 20992134 CBUPTQRJUFOQDP-NRFANRHFSA-N 414.546 3.095 10 50 HGCA COc1ccc(/C=C2/SC(=S)N([C@@H](CCSC)C(=O)O)C2=O)c(OC)c1 1799729 UVUMEQJXUQOXTP-ACLQVGRQSA-N 413.542 3.111 10 50 HGCA COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2nnc(C)s2)C1=O 16667396 ILXKETPRHGLKTO-UKTHLTGXSA-N 420.541 3.085 10 50 HGCA COc1cc(/C=C2\SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)cc(OC)c1OC 2222975 DGPMJDOZYMZMNL-YLHGKKIISA-N 411.501 3.023 10 50 HGCA CN1CCCc2cc(CNC(=O)[C@H]3CCC(=O)N(Cc4cccc(F)c4)C3)ccc21 11822051 ZROJKTBANWRYRT-FQEVSTJZSA-N 409.505 3.263 10 50 HGCA O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 170623401 XMIAWYMKSQYJLU-IAGOWNOFSA-N 404.432 3.485 10 50 HGCA COc1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1 16183732 LDXPLZVLJKZLHB-UHFFFAOYSA-N 418.496 3.297 10 50 HGCA Cc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 2936955 SRRVIOUBRAISIL-OVCLIPMQSA-N 417.468 3.288 10 50 HGCA CN1CCN(C(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)CC1 20266241 RCDDWINHHBIPEZ-JQIJEIRASA-N 423.629 3.284 10 50 HGCA CCN1C(=O)N=C(O)/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccccc23)C1=O 1134810 VYDXFARXARPMHN-BRFSQIRFSA-N 422.485 3.364 10 50 HGCA CCOc1ccccc1CN1CCN(Cc2cccc(OCC)c2O)C[C@@H]1CCO 19740416 JOKDJNFXYIZRRF-NRFANRHFSA-N 414.546 3.258 10 50 HGCA CCOc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C1=O)OCO2 15013149 XMWDBXMKVCSXBB-LZYBPNLTSA-N 424.478 3.262 10 50 HGCA Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1 34602275 ASOADIZOVZTJSR-UHFFFAOYSA-N 413.173 3.280 10 50 HGCA world COc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(F)cc3)C2=O)cc1 1178272 DIYMTSFSTRVFEO-CPNJWEJPSA-N 405.385 3.291 10 50 HGCA O=C1N=C(O)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1 17195957 UAXKSXCPTYKXJA-KYYPIKSYSA-N 406.438 3.111 10 50 HGCA COc1ccc(N/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1 5595828 OJNBOVJASMAAAJ-XNTDXEJSSA-N 401.875 3.401 10 50 HGCA CCOc1cccc(CN[C@H]2CC[C@@H](n3cc(C(=O)N(CC)CC)nn3)CC2)c1O 252448876 HLQCYFVAHZPUFA-HDICACEKSA-N 415.538 3.138 10 50 HGCA CCOc1cccc(CN2CCC(C(=O)N(CCO)Cc3ccccc3)CC2)c1O 795492 YNBDQDPSCJCDLD-UHFFFAOYSA-N 412.530 3.024 10 50 HGCA CCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3ccccn3c2=O)SC1=S 1464542 CECYUMHLQDFFEV-QINSGFPZSA-N 414.556 3.152 10 50 HGCA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCC)C1=O 12753215 JOXZQDJMSVXRRT-KAMYIIQDSA-N 402.545 3.436 10 50 HGCA CCOC(=O)COc1ccccc1/C=C1\C(=O)N(c2ccc(C(=O)O)cc2)N=C1C 4949545 RWTWYIXQHPSOAD-PDGQHHTCSA-N 408.410 3.133 10 50 HGCA COc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 16663378 MCSVFBMOUUJANJ-GDNBJRDFSA-N 415.243 3.433 10 50 HGCA COCCCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S 2276184 XUGVACLFDHEGAW-QXMHVHEDSA-N 413.318 3.009 10 50 HGCA COc1ccc(OC)c(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)c1 1135619 ASMXXGAAHJTTBA-GXDHUFHOSA-N 416.886 3.497 10 50 HGCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc(Cl)cc1 1086707 RIPBZCGDJJYISY-UHFFFAOYSA-N 400.818 3.067 10 50 HGCA Cn1c(SCCN2CCCCC2)nnc1C1CCN(Cc2ccccc2O)CC1 14978049 WATZRQGODSKLFW-UHFFFAOYSA-N 415.607 3.478 10 50 HGCA O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1 100046881 KEYWXKLGZZGHMT-ISLYRVAYSA-N 408.413 3.454 10 50 HGCA endogenous,in-man O=C(O)c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 1806845 HXKDFHZVIKNBSQ-CNYBTUBUSA-N 413.476 3.282 10 50 HGCA O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1[C@H]1CCS(=O)(=O)C1 4032106 VMUQRYGWZWRLPN-IUIMMGEKSA-N 408.353 3.382 10 50 HGCA O=C(C1CCN(C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1)N1CCCC1 12702221 RWGPKZLMWPUGJL-UHFFFAOYSA-N 405.970 3.344 10 50 HGCA CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)cc1 13773742 YJZHGYGRPWTBSS-QINSGFPZSA-N 419.597 3.449 10 50 HGCA CN1C(=O)C(=C/C=c2\c3cccc4cccc(c43)n2Cc2ccccc2)C(=O)N(C)C1=O 685944518 KSVKQMJXBZHNTQ-RCCKNPSSSA-N 423.472 3.319 10 50 HGCA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 5093955 VTGZZANIFGILHU-UHFFFAOYSA-N 402.362 3.388 10 50 HGCA COc1ccc(N2CCN(C(=O)c3cn4c5c(cccc5c3=O)C[C@@H]4C)CC2)cc1 33088918 HUCZNRBUYPSJHW-INIZCTEOSA-N 403.482 3.090 10 50 HGCA O=C(Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1)N1CCCCC1 6702710 RNQNTDHWORDZMC-UHFFFAOYSA-N 403.460 3.234 10 50 HGCA CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(Br)ccc1OC 15836231 VHJBZRFEBSMSID-PTNGSMBKSA-N 424.291 3.167 10 50 HGCA O=C(Cc1cc(Cl)cc2c1OCC2)NCc1ccc(N2CCC(O)CC2)c(F)c1 755430773 UBIUEMUCXPIDOD-UHFFFAOYSA-N 418.896 3.234 10 50 HGCA O=C(NCCc1ccccc1)C1CCN(C2CCN(Cc3ccccc3O)CC2)CC1 12707461 SVNPJNGFUKCPBQ-UHFFFAOYSA-N 421.585 3.428 10 50 HGCA CC(C)(C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 2947594 BLGXGXAFBFUKNK-UHFFFAOYSA-N 408.454 3.191 10 50 HGCA CCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O 4684868 FHRHOKRUBBUHET-LJQANCHMSA-N 411.414 3.481 10 50 HGCA Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3nnc(C)s3)C2=O)cc1 9169514 NLENWPNJDZBJNC-UKTHLTGXSA-N 404.542 3.385 10 50 HGCA COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\NC[C@@H]2CCCO2)cc1 100716248 QODSRWUZBYDKEN-QIYXJHPLSA-N 422.441 3.007 10 50 HGCA CC(C)(C)c1ccc(OCCOc2ccccc2C=C2C(=O)NC(=O)NC2=O)cc1 2948240 UCCHTZMIGMGATI-UHFFFAOYSA-N 408.454 3.191 10 50 HGCA Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1N=Nc1cc([N+](=O)[O-])ccc1O 255974409 GMFGVGSPYZRDNG-UHFFFAOYSA-N 419.375 3.162 10 50 HGCA CN1C[C@@H](NC2CCN(c3ccc4c(c3)CCC4)CC2)c2sccc2S1(=O)=O 1506400469 JRVYYSWXRNFGHG-LJQANCHMSA-N 417.600 3.171 10 50 HGCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NCc3ccccc3)nc12 1165985 YAPVKQAETJCLJO-WJDWOHSUSA-N 422.535 3.446 10 50 HGCA CCOc1ccc(C(=O)O)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O 1184078 OEXPRQGIQMDLCZ-JLHYYAGUSA-N 414.801 3.103 10 50 HGCA COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OC(=O)c1cccc(C)c1 4644057 RNHLBUMKZWAFCV-TWGBNTOESA-N 420.450 3.472 10 50 HGCA Cc1nc2ccccc2n1S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O 3833040 GCOFMOGYNIUPOA-UHFFFAOYSA-N 402.431 3.357 10 50 HGCA Cc1ccc(CN2CCC(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)CC2)cc1 67622596 AFVABUCOQRFMHY-UHFFFAOYSA-N 420.601 3.275 10 50 HGCA COc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O 16115976 BYHMUTLNQCNBLY-QPEQYQDCSA-N 423.650 3.278 10 50 HGCA COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\NC[C@H]2CCCO2)cc1 100716251 QODSRWUZBYDKEN-HZQOKBKYSA-N 422.441 3.007 10 50 HGCA COc1ccc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1 1119569 GYTVGLFMIRRORF-UHFFFAOYSA-N 405.292 3.185 10 50 HGCA Cc1ccc(N2NC(=O)/C(=C/c3cccc(I)c3)C2=O)cc1 4471488 BWQDGLZMPJJHJX-GDNBJRDFSA-N 404.207 3.061 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 22135449 JIQJQGGBYVQVLK-XNTDXEJSSA-N 417.284 3.289 10 50 HGCA COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1 1786578 XEJFYIHFYLVEFJ-GDNBJRDFSA-N 415.452 3.150 10 50 HGCA COc1cccc(C(=O)Oc2ccc(/C=C3\C(=N)N4N=CSC4=NC3=O)cc2)c1 4917100 LDHAAQZUSGWSQH-BGQXKEBWSA-N 406.423 3.163 10 50 HGCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(Br)cc3)C2=O)cc1 6492062 IMQCSEYDCJTRHM-WJDWOHSUSA-N 415.243 3.087 10 50 HGCA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(N(C)C)cc2)CN1Cc1ccc(Cl)cc1 20600886 FHXHWOHZFFBLSQ-UNMCSNQZSA-N 414.981 3.275 10 50 HGCA COc1ccc(O)c(CNC(=O)[C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2)c1 170626935 SIYKCLPJASFLJI-LBPRGKRZSA-N 409.269 3.377 10 50 HGCA COc1ccccc1C(=O)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S 1737972 MUXBSXHGNCWCGN-GDNBJRDFSA-N 415.452 3.150 10 50 HGCA CCOc1ccccc1CN1CCN(Cc2cccc(OCC)c2O)C[C@H]1CCO 104310314 JOKDJNFXYIZRRF-OAQYLSRUSA-N 414.546 3.258 10 50 HGCA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc2c1CCCCCC2 169297951 GWXPNBDKQUNSRF-BHTHQVBYSA-N 407.488 3.010 10 50 HGCA CC(C)(C)c1ccc(OCCOc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)cc1 2948078 UYJGVLAOMHVDAI-UHFFFAOYSA-N 424.522 3.356 10 50 HGCA COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2nccs2)C1=O 13305905 ZKNRLLRXRIDVLC-RAXLEYEMSA-N 405.526 3.382 10 50 HGCA CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OC)cc3)C2=O)cc1 1066979 OLJKFVWIVFPERB-XSFVSMFZSA-N 407.470 3.203 10 50 HGCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC4CC4)c4ccccc34)[C@@H]21 888090528 GRCNCKHTOHCUGI-XMMPIXPASA-N 414.509 3.457 10 50 HGCA CC(=O)N[C@H]1[C@H](N=[N+]=[N-])[C@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1 257347454 IDUMJVMUHFWUKL-HZQJRTDASA-N 424.457 3.226 10 50 HGCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(OC)c1 2916782 HONIEAUPQBONEK-OVCLIPMQSA-N 402.859 3.189 10 50 HGCA O=C1/C(=C\c2ccc(Cl)cc2)C(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1 13476351 HWLFXXQFOWNYRC-AQTBWJFISA-N 412.833 3.324 10 50 HGCA O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1 169420821 BRPXBFGWZBBNCG-PWRODBHTSA-N 423.424 3.382 10 50 HGCA COc1ccc(CN[C@H]2CCCN(Cc3ccccc3F)C2)cc1Cn1cncn1 23375325 YAOPMKKVUUVRBR-NRFANRHFSA-N 409.509 3.228 10 50 HGCA O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 33839095 VOCYGZAHYQXJOF-UHFFFAOYSA-N 420.377 3.060 10 50 HGCA O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N2 217683928 FKCUFGDZFCIEGA-ZMPRRUGASA-N 406.438 3.446 10 50 HGCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NC1CCCC1 1186503 HZJRJSNQGIXHCM-YBEGLDIGSA-N 404.513 3.065 10 50 HGCA Cc1ccc(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)c(C)c1 1168647 VWLBTIPRGHGANP-UHFFFAOYSA-N 419.506 3.251 10 50 HGCA CN(C)c1ccc(CN2CCOc3ccc(CN4CCC[C@H](CO)C4)cc3C2)cc1 39387708 QISSKLUXUGCECC-QFIPXVFZSA-N 409.574 3.352 10 50 HGCA O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)c(Br)c1 1175981 MGVZOIVVTYNZMH-WUXMJOGZSA-N 421.634 3.475 10 50 HGCA CC[C@@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 2920177 AWGKUUAFVCSBPX-OAHLLOKOSA-N 408.454 3.407 10 50 HGCA CCOc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)C(F)(F)F)cc2)cc1 170610502 DEIWLJCLCIVCML-UHFFFAOYSA-N 424.422 3.148 10 50 HGCA Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccc5c(c4)COC5=O)o3)C2=O)c1 4952151 SGQFEMZAXLQJSI-ODLFYWEKSA-N 400.390 3.387 10 50 HGCA COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC 13839885 UOFWQVNNZVEXME-WJDWOHSUSA-N 400.481 3.250 10 50 HGCA Cc1cc(C(=O)COC(=O)CNC(=O)N2CCCC2)c(C)n1-c1ccc2c(c1)CCC2 2325879968 NVLUERNJGANBSM-UHFFFAOYSA-N 423.513 3.114 10 50 HGCA COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3O)N(c3ccccc3)O[C@H]2C1=O 230003538 ZGNWMGQGNCLURU-BHDDXSALSA-N 416.433 3.452 10 50 HGCA COc1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c([N+](=O)[O-])c1 4543540 SAUWFKPPLZMZSO-UHFFFAOYSA-N 411.792 3.497 10 50 HGCA COc1cccc(N2C(=O)N=C(O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)c1 9318975 TZCSKTPYABFPMU-NVNXTCNLSA-N 412.398 3.228 10 50 HGCA COc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NC(=O)N(c2ccc(C(C)C)cc2)C1=O 12382984 QPKVXNYVHHBZAJ-BOPFTXTBSA-N 409.398 3.393 10 50 HGCA CCOc1cccc(CN2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)c1O 23374108 NLZOUYGLYYCKLF-SFHVURJKSA-N 406.473 3.138 10 50 HGCA CCCOc1ccc(-c2nc3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n3n2)cc1 16713567 MHSVVXZEJOQSHI-XMHGGMMESA-N 406.511 3.221 10 50 HGCA COc1cc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)ccc1O 1220885 SXGGEIQEHFCTTO-MPMPPSQCSA-N 415.492 3.298 10 50 HGCA CCN(CC)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC)cc3OC)C2=O)cc1 1155736 PSLKUJPUFJBRDX-CPNJWEJPSA-N 423.469 3.216 10 50 HGCA C[C@H]1CN(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)c2cccc(F)c2O1 225521079 IRYVEMRQLNPDJG-AWEZNQCLSA-N 417.456 3.423 10 50 HGCA O=C1NC(=S)N=C(O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 4674077 SQJBIRKEXHDULJ-UHFFFAOYSA-N 406.423 3.352 10 50 HGCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Cl)c1O 15837529 UYEMZLBFEYSANV-XFFZJAGNSA-N 404.781 3.250 10 50 HGCA Cc1cccc(CN2CCN(C3CCN(c4ccc5c(c4)OCO5)CC3)CC2=O)c1 1506413007 GMSDTSGMFTUONY-UHFFFAOYSA-N 407.514 3.037 10 50 HGCA CCOc1c(I)cc(/C=C2\SC(=S)NC2=O)cc1OC 15685784 YIPLDGVJPITVCS-POHAHGRESA-N 421.281 3.187 10 50 HGCA CN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O 1176153 XBVZDFZTDHFCRW-JXMROGBWSA-N 409.623 3.454 10 50 HGCA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCOCC1 2381831 DRLNFFKVXNSCFI-FYWRMAATSA-N 410.586 3.369 10 50 HGCA COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(Br)cc3)C2=O)c1 4602356 JRDQNYOGLNYFGR-DHDCSXOGSA-N 401.216 3.124 10 50 HGCA O=C1NC(=S)N=C(O)/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1 20030320 NCBLKXRCPLJLIW-UHFFFAOYSA-N 416.842 3.372 10 50 HGCA CCN(CC)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1 4718294 XAUFRZIFNABNKM-HKWRFOASSA-N 406.486 3.265 10 50 HGCA COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NC1CC(C)(C)NC(C)(C)C1 1432918 ZPPFOUZRSLCNNR-HKWRFOASSA-N 412.534 3.125 10 50 HGCA CCc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)C1=O 4724291 VVVUWUWTDQYKMW-JYRVWZFOSA-N 400.818 3.283 10 50 HGCA