smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1c(Cl)cccc1Cl 1439581 SPLMGCCSDHTFKI-UHFFFAOYSA-N 437.304 3.495 10 50 IGCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1OCCOc1ccccc1 2919885 FBLFLAAMJGTZNW-UHFFFAOYSA-N 444.871 3.240 10 50 IGCA CCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C2=O)cc1 2978480 YIYLNPWGEAOCKM-OQLLNIDSSA-N 428.828 3.032 10 50 IGCA COc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)c(Cl)c1Cl 13668324 WGHGQIFDIYQBEB-UHFFFAOYSA-N 431.341 3.317 10 50 IGCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCc1ccccn1 888103865 GCWBHNJPWOZQIO-UHFFFAOYSA-N 435.487 3.286 10 50 IGCA COc1cc(N2CCOCC2)ccc1/C=C1/C(=O)N(Cc2cccs2)C(=O)N=C1O 1153343 VUJJROIHZYNHNT-GZTJUZNOSA-N 427.482 3.096 10 50 IGCA CCN(CC)c1ccc(CN2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)cc1 14883127 HXGOPLJQBIFQLB-UHFFFAOYSA-N 446.599 3.042 10 50 IGCA COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\NCc2cccnc2)cc1 22258318 CFHUHLWYRLKIEP-QNGOZBTKSA-N 429.436 3.423 10 50 IGCA COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4O)N(c4ccccc4)O[C@H]3C2=O)cc1 229813457 GNMSAOWUQQBDTJ-BHDDXSALSA-N 444.443 3.230 10 50 IGCA O=S(=O)(c1cccc2nsnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13330995 LEMILHMOFZYFOU-UHFFFAOYSA-N 428.461 3.221 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCSCC4)c4ccccc34)[C@@H]21 888090555 IFPFZYJMFVYMHX-XMMPIXPASA-N 446.576 3.364 10 50 IGCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1 6492066 PUASOJJDIPBYFV-UYRXBGFRSA-N 446.415 3.283 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N=c4cc[nH]cc4)c4ccccc34)[C@H]21 1775970605 ADIHJOHYTYBNKI-VWLOTQADSA-N 437.503 3.244 10 50 IGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(OC)c1 1211478 BOCKDTRKUYBPDS-OQLLNIDSSA-N 445.269 3.441 10 50 IGCA COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC 1214035 BVSKYGDAOOXKOG-RIYZIHGNSA-N 445.269 3.441 10 50 IGCA CCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3c(C)cccn3c2=O)SC1=S 1182383 ZKIIZMXKXAELLN-VBKFSLOCSA-N 428.583 3.460 10 50 IGCA COc1ccc(CN2C(=O)/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)SC2=S)cc1 207097226 MABCNGLNMVWWEY-WQRHYEAKSA-N 425.535 3.287 10 50 IGCA COc1cc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)C(=O)NC2=S)cc(OC)c1OC 1122094 KVYPKMJYOPPDAH-OVCLIPMQSA-N 437.477 3.025 10 50 IGCA COc1ccc(N2CCN([C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)CC2)cc1 18249982 GGAYMMPUDMQRQN-LJQANCHMSA-N 433.430 3.168 10 50 IGCA O=C1NC(=O)C(=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)N1 1175070 GSTBURPMTIYSAX-UHFFFAOYSA-N 435.661 3.431 10 50 IGCA CN(C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1)[C@@H]1CCOC1 12246699 OPWZMBSXVMVMJD-OAQYLSRUSA-N 433.549 3.316 10 50 IGCA CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)NCc1ccc2c(c1)CCCN2C 814673103 NBVNYODQSFBRFC-AREMUKBSSA-N 446.551 3.074 10 50 IGCA CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)SC1=S 2799333 WYPPTOKKOUFWFE-XGICHPGQSA-N 432.317 3.142 10 50 IGCA COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C1=O 1157208 QJUOFCACDVTTBV-LICLKQGHSA-N 428.466 3.090 10 50 IGCA COC(=O)C1=C(C(=O)OC)C2(O[C@@H]1c1ccc(C)c(Cl)c1)C(=O)c1ccccc1C2=O 4150555 AXPAZRGPJOLPSJ-GOSISDBHSA-N 440.835 3.180 10 50 IGCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCCN(C=O)CC3)CC2)c1 12338118 LKSMEJRYYILPKP-UHFFFAOYSA-N 436.556 3.080 10 50 IGCA O=C(C[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O)N(Cc1ccco1)Cc1ccccc1O 2325748591 WWDAVBLTDFYHDB-LJQANCHMSA-N 437.427 3.168 10 50 IGCA COc1ccc(N2CCN([C@@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3=O)CC2)cc1 19831252 HAWKRZWJKPNCEA-LJQANCHMSA-N 434.323 3.456 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4ncc[nH]4)c4ccccc34)[C@@H]21 1775965366 SBCNDIOOANFTDV-JOCHJYFZSA-N 426.480 3.150 10 50 IGCA Cc1cc(S(=O)(=O)O)ccc1N=Nc1cc(S(=O)(=O)O)c2cccc(O)c2c1O 257347523 KDPMZCPWKPCERU-UHFFFAOYSA-N 438.439 3.468 10 50 IGCA O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O 1228175 FLBVPMBNCPKOPW-KPKJPENVSA-N 438.075 3.379 10 50 IGCA COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O 1782824 LSBMUAQMGPUDMF-PTNGSMBKSA-N 432.571 3.000 10 50 IGCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1O 1192784 YZNFFIKBLIQPDY-NTUHNPAUSA-N 431.242 3.138 10 50 IGCA COc1cccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)ccc3OC)C2=O)c1 4460092 NCMUKZVOOVLULS-DHDCSXOGSA-N 431.242 3.133 10 50 IGCA CN/C(=C1\C(=O)N(c2ccccc2Cl)N=C1CC(=O)OC)c1cccc(N(C)C)c1 215771000 JGHVZLBFNAJQFP-MRCUWXFGSA-N 426.904 3.302 10 50 IGCA COc1ccccc1OCCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 1213469 QKNNERYEGAJORW-UHFFFAOYSA-N 433.464 3.163 10 50 IGCA CCCCC1(C)OC(=O)C(=Cc2cc(I)c(O)c(OC)c2)C(=O)O1 2238383 LLCIPKMSKFZPAX-UHFFFAOYSA-N 446.237 3.395 10 50 IGCA COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1OC 1180389 ZPQLNZVSCGCQNK-GZTJUZNOSA-N 429.523 3.329 10 50 IGCA CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)ccc1O 6023548 ZUMZXEVHBYNITP-INIZCTEOSA-N 445.415 3.360 10 50 IGCA CCCOc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)NC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 245324837 AGMQOTOFXQLJCG-HBMCJLEFSA-N 446.503 3.027 10 50 IGCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nccs3)C2=O)cc1OC 1801862 CXGCBMCZTBIVCY-UVTDQMKNSA-N 435.552 3.390 10 50 IGCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC)c(Br)c3)C2=O)cc1 6492059 PRLWYFMHOJEUAU-GDNBJRDFSA-N 445.269 3.096 10 50 IGCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccn1-c1ccc(C(=O)O)cc1 2989128 IIMNLYQSKKPLHX-LDADJPATSA-N 435.823 3.495 10 50 IGCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1O 1213702 BDWKGDHYWHOWLD-NTUHNPAUSA-N 431.242 3.138 10 50 IGCA CC[C@H](C)N1C(=O)/C(=C/c2c(NCCCOC)nc3c(C)cccn3c2=O)SC1=S 8661015 RYVQRVINXFTDCA-QXPQOBGOSA-N 446.598 3.451 10 50 IGCA O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(Br)c2)C(=O)N1 1175933 WGSIDDCGRRNPGF-UHFFFAOYSA-N 437.253 3.051 10 50 IGCA O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 2726747 ASRJCTHQUQOYBR-AWNIVKPZSA-N 435.219 3.123 10 50 IGCA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O 2830502 KIACREKGGZHOGR-VFJJTOLMSA-N 428.466 3.421 10 50 IGCA COc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 2970270 OKKQADSOAHXYCJ-UHFFFAOYSA-N 431.788 3.426 10 50 IGCA CC[C@@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1 2930092 BSOOHRPPJWXAEV-OAHLLOKOSA-N 438.480 3.416 10 50 IGCA Cc1ccc(N2NC(=O)/C(=C\c3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)C2=O)cc1C 136249867 KPQVLXHRHFWXBB-WOJGMQOQSA-N 437.459 3.039 10 50 IGCA COc1ccc(OC)c(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1 1176796 ZPBYEEWNKLKCIX-OQLLNIDSSA-N 431.242 3.133 10 50 IGCA CCC(=O)Oc1ccc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)cc1OC 15658610 XXJYFRGOXAJHNX-DHDCSXOGSA-N 445.269 3.235 10 50 IGCA CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(I)o2)C1=O 2942914 FVQAWYXUXALNRJ-FMIVXFBMSA-N 436.205 3.113 10 50 IGCA Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 35984022 YTIOXFDZKUWKOD-PXNMLYILSA-N 429.479 3.449 10 50 IGCA CCOc1cccc(N2C(=O)/C(=C/c3cc(Cl)c(O)c(OC)c3)C(=O)NC2=S)c1 852829 IGJRLZQHZGJYBV-VGOFMYFVSA-N 432.885 3.284 10 50 IGCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NCCc3ccccc3)nc12 1251487 POPKNGWUCMHMKK-LGMDPLHJSA-N 436.562 3.489 10 50 IGCA CCc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)s1 1767885 GYRLMIOFBVRFTA-JYRVWZFOSA-N 448.551 3.059 10 50 IGCA Cc1ccccc1N1C(=O)/C(=C/c2ccc(I)o2)C(=O)NC1=S 1211605 QCUXYXIDIXWRHA-DHZHZOJOSA-N 438.246 3.024 10 50 IGCA COc1ccccc1OCCCn1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c2ccccc21 2828972 DTRXEALINUQOAW-NBVRZTHBSA-N 449.532 3.376 10 50 IGCA COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nc(C)cs3)C2=O)cc1 1772044 KQYIRRKEOSMXKI-ZROIWOOFSA-N 447.563 3.468 10 50 IGCA Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\NC[C@@]3(C)C[C@@H](O)CC(C)(C)C3)C2=O)c(C)c1 110149764 PDEHXAAANCOGQN-YIFDRCTHSA-N 427.545 3.245 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4ccn(C)n4)c4ccccc34)[C@H]21 1775971984 QTPJDQXTIDYVII-DEOSSOPVSA-N 440.507 3.160 10 50 IGCA CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1OC 15658699 WEHSOXIHCTVTPY-SXGWCWSVSA-N 444.871 3.060 10 50 IGCA COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1ccc(N(C)C)cc1 1875253275 KXQSTFRIUVSQSG-MAIVGLDJSA-N 438.524 3.472 10 50 IGCA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1 1174885 IUQZQSTZXITQBA-UHFFFAOYSA-N 430.464 3.324 10 50 IGCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccn1 1157723 SPESDCJJEPVTJY-WJDWOHSUSA-N 427.507 3.430 10 50 IGCA CCN(CC)c1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c(O)c1 16667783 IDBBSKKQAKOKCL-BOPFTXTBSA-N 430.302 3.462 10 50 IGCA CCC[C@@]1(C2CCN(Cc3ccc(N(C)C)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11790641 JBUQWQLXYISWNA-RDGATRHJSA-N 442.604 3.234 10 50 IGCA CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1Br 2959290 FPESOSANXAZKOF-XNTDXEJSSA-N 428.286 3.177 10 50 IGCA COc1cc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc(Br)c1O 15659902 RLKYWCSIOPUTBW-WMZJFQQLSA-N 441.640 3.417 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N=c4cc[nH]cc4)c4ccccc34)[C@@H]21 1775970604 ADIHJOHYTYBNKI-RUZDIDTESA-N 437.503 3.244 10 50 IGCA COc1ccc(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(O)c1 23311265 ZQTJQERACSBKIP-FQEVSTJZSA-N 438.572 3.137 10 50 IGCA CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C 100836753 LUPOSKSDSVOTCB-MHWRWJLKSA-N 425.286 3.446 10 50 IGCA O=C(O)COc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccc(Cl)cc2)C1=O 2903953 MUVRIYRDAHKWTE-OQLLNIDSSA-N 448.909 3.350 10 50 IGCA Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)C(=O)NC2=S)c1 9908219 ZXHQEVGYBXDHQK-OVCLIPMQSA-N 444.896 3.252 10 50 IGCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3C[C@@H](C)C[C@@H](C)C3)nc12 26458762 SZOJRRCUUWFJAR-QYAPNPRASA-N 428.583 3.316 10 50 IGCA Cc1csc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)n1 1767875 ISRWEWGMYORLAI-AUWJEWJLSA-N 433.536 3.410 10 50 IGCA COc1ccc(CCN2C(=O)N=C(O)/C(=C\c3cnn(-c4ccccc4)c3)C2=O)cc1OC 1147695 WTKIPDXZDCJURG-XDHOZWIPSA-N 446.463 3.434 10 50 IGCA COC(=O)COc1ccc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)C(=O)N=C2O)cc1OC 1213549 ISWZAVBRKAJQAP-LICLKQGHSA-N 438.436 3.371 10 50 IGCA COc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C1=O)OCO2 2830595 OPJQEKSWPWJECR-BJMVGYQFSA-N 435.219 3.397 10 50 IGCA COc1ccc(N2CCN([C@H]3CCCN(Cc4cc(OC)cc(OC)c4)C3)CC2)cc1 20295883 YUOHWRYUYUIOBJ-QFIPXVFZSA-N 425.573 3.499 10 50 IGCA Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)C(=O)NC2=S)c(C)c1 2982594 OFZKRKYIFKQMST-RIYZIHGNSA-N 444.896 3.252 10 50 IGCA CN1C(=O)C(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N(C)C1=S 1186516 KZYUXHBVACJYTH-UHFFFAOYSA-N 434.477 3.197 10 50 IGCA COc1ccc(O)c(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3ccccc3)CC2)c1 299767425 GREYCDTZHDIHCC-DEOSSOPVSA-N 449.595 3.347 10 50 IGCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCSCC1 888103827 BXDCOVNDDMRYTF-UHFFFAOYSA-N 430.533 3.150 10 50 IGCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@@H]32)cc1 138695157 BQFAYGIRZCZVDC-HBMCJLEFSA-N 429.472 3.428 10 50 IGCA O=C(NCc1ccc(N2CCNCC2)c(F)c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1 170676657 XHHDSVVMKWMFDW-UHFFFAOYSA-N 449.408 3.234 10 50 IGCA COc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 15357007 UXRCPRFZDYTSPT-SXGWCWSVSA-N 445.478 3.158 10 50 IGCA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(N(C)C)cc2)c1 909891 YSBZMRDTRVQZIJ-HXUWFJFHSA-N 426.542 3.201 10 50 IGCA Cc1cccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)C2=O)c1 8558970 SPQUUOOQWVJDMF-MLPAPPSSSA-N 429.226 3.153 10 50 IGCA CCCN(CC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O 13424037 ORKQUZPLADIBAC-SSZFMOIBSA-N 446.598 3.087 10 50 IGCA CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)C(C(=O)OC)=C2C)cc1 1162556 OZNYKTUKESRVDK-WQRHYEAKSA-N 435.432 3.469 10 50 IGCA O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(C[C@@H]2CCCO2)C1=O 1191823 AQWPRPJLAOBFBI-LZTQFINJSA-N 425.329 3.152 10 50 IGCA COc1ccc(N/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 3005070 UUTLJTZKFSDVTI-XNTDXEJSSA-N 432.299 3.201 10 50 IGCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1O 22147855 RAJICWUWWRHINE-VGOFMYFVSA-N 445.269 3.447 10 50 IGCA CCc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)C1=O 15837603 XCNARNFPVGWJCH-JYRVWZFOSA-N 445.269 3.392 10 50 IGCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1sc(=S)n([C@H]2CCS(=O)(=O)C2)c1O 334158972 NIIDHAAIESSRKR-GFAPJHNFSA-N 435.552 3.150 10 50 IGCA O=C(C[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O)N(Cc1ccco1)Cc1ccccc1O 2325748590 WWDAVBLTDFYHDB-IBGZPJMESA-N 437.427 3.168 10 50 IGCA Cc1cc(C(=O)N(C)[C@H](C)CS(C)(=O)=O)c(C)n1-c1ccccc1Br 170625947 JZDDACKULIAKEB-CYBMUJFWSA-N 427.364 3.362 10 50 IGCA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O 19904548 VGCCUZWMJVFRNG-UHFFFAOYSA-N 432.524 3.362 10 50 IGCA biogenic COc1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)cc1 8969808 YOSNBZWZDRAEPE-LJQANCHMSA-N 433.430 3.168 10 50 IGCA COc1cc(OC)c(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 15659361 KKMJUBPYLINABS-GDNBJRDFSA-N 432.885 3.197 10 50 IGCA N=C1/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C(=O)N=C2SC=NN12 6245427 DYBPRBQBEIIFEW-HOMCDIFHSA-N 446.897 3.357 10 50 IGCA COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c1OC 1210660 KWUNHDIAPICNFZ-GXDHUFHOSA-N 445.269 3.441 10 50 IGCA O=c1oc2c(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(O)c(Cl)cc2c2c1CCC2 409414778 WSEPHJVXWWNEQT-KGLIPLIRSA-N 438.911 3.422 10 50 IGCA biogenic COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1 2776248 UDVQTQWYQCNGTG-LDADJPATSA-N 432.388 3.320 10 50 IGCA O=C(O)COc1ccc(Br)cc1/C=C1/C(=O)N(c2ccccc2)C(=O)N=C1O 16246743 AUKJDHXQBVCPMO-NTEUORMPSA-N 445.225 3.419 10 50 IGCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 1186458 QCILUOBQTYYKPC-RVDMUPIBSA-N 430.258 3.309 10 50 IGCA COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CC3)c1c(O)c(O)cc2c(C)cc(=O)oc12 1857526400 DZCVIOBTSCIFEZ-MRXNPFEDSA-N 447.443 3.079 10 50 IGCA COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)cc1OC 1230974 SEQGNRUSDSRUOS-LICLKQGHSA-N 430.507 3.249 10 50 IGCA O=C(C1=CN(c2ccc3c(c2)OCCO3)c2cc(F)ccc2S1(=O)=O)N1CCCCC1 263617681 PAQPQVDKHOXZGT-UHFFFAOYSA-N 444.484 3.376 10 50 IGCA O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 2817433 RGVPHBJWUXLWJF-UHFFFAOYSA-N 433.467 3.196 10 50 IGCA CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(Cc3ccc(F)cc3)C2=O)c(O)c1 16183842 MWGOQTJGTBXDGX-WOJGMQOQSA-N 427.501 3.204 10 50 IGCA COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O 1822444 BAKPIHPPIUPQQE-SSZFMOIBSA-N 444.582 3.287 10 50 IGCA O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1C1CCCC1 101213485 LVHHDVYHEGHVMY-XUVXKRRUSA-N 433.435 3.259 10 50 IGCA CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c(OC)c1 2878743 NLZBIYHFUFUAPT-CPNJWEJPSA-N 439.537 3.381 10 50 IGCA CCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCCOCC)C1=O 16247114 WDTRKWYTWMYZDO-NTCAYCPXSA-N 432.571 3.063 10 50 IGCA Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C)C3=O)c3ccccc32)cc1C 16730355 NQNQMDDHEPFSGD-HNENSFHCSA-N 437.546 3.490 10 50 IGCA CN1C(=O)C(=Cc2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)o2)C(=O)N(C)C1=O 16183512 UNJFHAMTPNNJJJ-UHFFFAOYSA-N 440.411 3.156 10 50 IGCA COc1ccc(CCN2C(=O)NC(=O)/C(=C\c3c(C)[nH]c4ccccc34)C2=O)cc1OC 1138367 QAZXQZJJVRLMQG-QGOAFFKASA-N 433.464 3.198 10 50 IGCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4ccc5nccnc5c4)C3)CC2)cc1 95524141 CCIFBRQFNZYBOT-OAQYLSRUSA-N 431.540 3.065 10 50 IGCA COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1Br 1206354 CPFFRPBKWYWOSY-RIYZIHGNSA-N 445.269 3.441 10 50 IGCA CC[C@H](C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S 16805139 PZMASHSSYHBFRU-LJLNYXAJSA-N 444.582 3.285 10 50 IGCA O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccccc1 100334280 PJUHGQBHTGXSOL-FDFHNCONSA-N 437.451 3.377 10 50 IGCA C[C@@H]1CN([C@H](C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)CC2(CCOCC2)O1 790371941 QWDSWAMKYBOYNC-IAGOWNOFSA-N 448.519 3.059 10 50 IGCA Cc1cc(C(=O)NCc2nc([C@@H]3COCCN3C)n[nH]2)c(C)n1-c1ccc(C(C)C)cc1 2325879670 CSGUQTBOTQJBPD-NRFANRHFSA-N 436.560 3.269 10 50 IGCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCc1ccncc1 888104054 XQFXXPSEBUTAEI-UHFFFAOYSA-N 449.514 3.328 10 50 IGCA CC(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2ccc(-n3c(C)ccc3C)cc2)c1 2325716799 WZUSZFBLFZKHJI-UHFFFAOYSA-N 425.510 3.214 10 50 IGCA COc1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1 9891907 HCYBIONTRSFVPS-UHFFFAOYSA-N 427.482 3.268 10 50 IGCA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/C(=O)NC(=O)N=C2O)cc1 1176246 AUFQSIFLWXWEOY-UHFFFAOYSA-N 445.225 3.267 10 50 IGCA CCCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21 2283556 FUSKMSYVDLDUGO-MSUUIHNZSA-N 439.518 3.065 10 50 IGCA CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](C)(c4ccc(F)cc4F)O3)cc2)CC1 142755956 VVAHJSXAXRVBPR-NFBKMPQASA-N 432.467 3.300 10 50 IGCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3C[C@H](C)C[C@@H](C)C3)nc12 26458757 SZOJRRCUUWFJAR-LINIDBDUSA-N 428.583 3.316 10 50 IGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC 1203359 HEANTMCCJAQCFA-RIYZIHGNSA-N 431.242 3.133 10 50 IGCA COc1ccc(CN2C(=O)N=C(O)/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 1261223 HAQFQRXFUKCAFR-CXUHLZMHSA-N 426.425 3.223 10 50 IGCA COc1ccccc1OCCCCn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 2832523 WPOZPHIMGDLTKQ-UHFFFAOYSA-N 449.532 3.423 10 50 IGCA COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccccc3)C2=O)o1 15769438 TYCZLRZVVOOARE-HMMYKYKNSA-N 444.443 3.438 10 50 IGCA CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](C)(c4ccc(F)cc4F)O3)cc2)CC1 142756373 VVAHJSXAXRVBPR-REWPJTCUSA-N 432.467 3.300 10 50 IGCA COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nccs3)C2=O)cc1 1772039 NDQFWHYFKGOOES-RAXLEYEMSA-N 433.536 3.160 10 50 IGCA COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238901783 MQGHBBGWYHTZHS-SHTZXODSSA-N 439.464 3.341 10 50 IGCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@H]32)cc1 248055833 BQFAYGIRZCZVDC-NJYVYQBISA-N 429.472 3.428 10 50 IGCA COC(=O)c1cc(N/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Cl 688856 NXZWFMZZSANKNW-ZROIWOOFSA-N 434.235 3.359 10 50 IGCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1O 15659254 WREOMEISHWCEEO-QPEQYQDCSA-N 431.242 3.138 10 50 IGCA O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1nncs1 888104664 IXFAXXCUTQPUJE-UHFFFAOYSA-N 442.504 3.455 10 50 IGCA COc1cccc(CN2CCC([C@@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)c1O 12197079 NQTHHQNKGVNLRV-RUZDIDTESA-N 437.540 3.214 10 50 IGCA CCCCN1C(=O)c2ccc(C(=O)Nc3cc(OC)c(OC)cc3C(=O)O)cc2C1=O 2154396 IJEZLDSFDDTSHB-UHFFFAOYSA-N 426.425 3.050 10 50 IGCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(OC)c1 1203370 JCEPBYXKBLOXQO-OVCLIPMQSA-N 447.310 3.298 10 50 IGCA CCOC(=O)c1ccccc1N/C=C1\C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O 2828545 IMCGXULGNKIPRG-RVDMUPIBSA-N 427.844 3.091 10 50 IGCA COc1cccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1O 5583138 AKNMCHJQPFTJJB-UHFFFAOYSA-N 427.520 3.101 10 50 IGCA O=C1NC(=O)C(=Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1 2964914 DCEDFUSTAGYFFJ-UHFFFAOYSA-N 435.661 3.431 10 50 IGCA Cc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O 13816276 KVBPUONUZZVJFQ-ISLYRVAYSA-N 430.697 3.494 10 50 IGCA in-vitro COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1O 1177124 GAJHKMVHSRSARL-NTUHNPAUSA-N 445.269 3.447 10 50 IGCA CCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1OC 1799479 BBKYMOUXVNUBGB-ATVHPVEESA-N 429.523 3.425 10 50 IGCA O=C(NCc1ccc(N2CCC(CO)CC2)cc1)c1ccccc1CSc1nc[nH]n1 737857625 QBFKKCXFKWPKTQ-UHFFFAOYSA-N 437.569 3.236 10 50 IGCA O=C1NC(=O)N(c2ccc3ccccc3c2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1 6191351 MCFCLWUNIHXTOW-JCMHNJIXSA-N 427.460 3.343 10 50 IGCA O=C(NCc1ccc(N2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 62225768 GTSPVMMALQJCLF-UHFFFAOYSA-N 427.570 3.391 10 50 IGCA CCOC(=O)c1c(NC(=O)[C@@H]2CC(=O)NN2Cc2ccccc2)sc2c1CCCC2 1113670 XQVUMBLBXGCAQB-INIZCTEOSA-N 427.526 3.048 10 50 IGCA CCN(CC)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccnc2)cc1 11859301 XCUBUHGHBHQVCH-ABSDTBQOSA-N 436.434 3.032 10 50 IGCA O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 9189854 YCODSNVKIMQNTO-ZDUSSCGKSA-N 428.828 3.066 10 50 IGCA COc1cccc(CN2CCC([C@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)c1O 11788181 AVSQNMAJEFACDY-SANMLTNESA-N 449.551 3.091 10 50 IGCA CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OC 15944752 YLFMMLNQWUVRHK-CXUHLZMHSA-N 449.916 3.201 10 50 IGCA CN(C)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 22135478 BFUCBUZNGVOYKQ-LFIBNONCSA-N 430.327 3.346 10 50 IGCA CN(C)c1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 2533585 NWGMKNSVWNOAEH-LFIBNONCSA-N 427.327 3.194 10 50 IGCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1cc(C)cc(C)c1 2977514 YOSYCIMYTVJOIV-UHFFFAOYSA-N 438.480 3.204 10 50 IGCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccccc1F 657696 GEJONMPILTYULH-UHFFFAOYSA-N 434.876 3.371 10 50 IGCA O=C(O)CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2cccc(Br)c2)n1 12619472 FREYOYLMERUUCN-GHXNOFRVSA-N 438.328 3.276 10 50 IGCA CCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2cc(Br)ccc21 16730315 RELNVLGZFYSTPC-YPKPFQOOSA-N 441.372 3.424 10 50 IGCA CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2cc(Br)ccc21 12416807 HRGHSWQCPLUSCV-DZOVYVGFSA-N 439.356 3.176 10 50 IGCA Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C2=O)c1 15723009 BAXAJBMLSSUIPF-GDNBJRDFSA-N 428.286 3.490 10 50 IGCA COC(=O)c1ccc(/C=C2\C(=O)N=C(O)N(c3cccc(Br)c3)C2=O)cc1 13800250 FMBITGPLEIQVBG-OQLLNIDSSA-N 429.226 3.107 10 50 IGCA COc1cc(/C=C2/C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)cc(Cl)c1OCC(=O)O 16246734 YAFXYFSWFITJGU-AWNIVKPZSA-N 446.799 3.024 10 50 IGCA O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 1180291 CUBJOGRDMDJPMI-RVDMUPIBSA-N 446.326 3.474 10 50 IGCA COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1O 1195767 GHWTXVDZEMMKFL-RIYZIHGNSA-N 431.242 3.138 10 50 IGCA O=C1Nc2ccc(Br)cc2/C1=C\c1nc2ccccc2c(=O)n1CCCO 32634448 XUGVRSLJPXIMHI-RVDMUPIBSA-N 426.270 3.034 10 50 IGCA COCCN1C[C@@]2(CCCN(C3CCN(c4ccc5c(c4)CCC5)CC3)C2)CCC1=O 1506423876 GPUYZDULQCFCNH-SANMLTNESA-N 425.617 3.495 10 50 IGCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C2=O)cc1C 9322163 GQYYPVLOAFVKLI-OVCLIPMQSA-N 428.828 3.087 10 50 IGCA NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)CC1 2811702 YMHDVTOJDCLJMR-GZTJUZNOSA-N 426.454 3.022 10 50 IGCA COc1cccc(CN2CCC([C@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)c1O 12197087 NQTHHQNKGVNLRV-VWLOTQADSA-N 437.540 3.214 10 50 IGCA CC[C@H](C)N1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S 16805143 PZMASHSSYHBFRU-FWUQKTEZSA-N 444.582 3.285 10 50 IGCA COc1cccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3ccccc3)CC2)c1O 299764641 BEBIJPWPTHENHJ-QHCPKHFHSA-N 449.595 3.347 10 50 IGCA CCN1C(=O)/C(=C\c2c(N3CCC(C)CC3)nc3c(C)cccn3c2=O)SC1=S 33317539 ZKIIZMXKXAELLN-FOWTUZBSSA-N 428.583 3.460 10 50 IGCA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(N(C)C)cc1)CC2 11840756 AVVOBYHWXNPXBI-FQEVSTJZSA-N 446.599 3.212 10 50 IGCA COc1ccc(N2CCN(c3nc(NC(C)(C)C)nc(N4CCCCC4)n3)CC2)cc1 1053138 OMNDXCBHUSIAJJ-UHFFFAOYSA-N 425.581 3.408 10 50 IGCA CN1C(=O)C(=Cc2ccc(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)o2)C(=O)N(C)C1=O 16188947 BAKVTOCRNSYWCN-UHFFFAOYSA-N 438.440 3.279 10 50 IGCA CC[C@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1 2930095 BSOOHRPPJWXAEV-HNNXBMFYSA-N 438.480 3.416 10 50 IGCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccccc1Cl 2977237 OQMLCFJEGZXLBQ-UHFFFAOYSA-N 446.912 3.111 10 50 IGCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Br)c1OC 15836073 ZEFZSQYGEZZIEB-XFFZJAGNSA-N 449.232 3.272 10 50 IGCA CCOCCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1772501281 SYSAEDBFORFPJJ-RUZDIDTESA-N 446.551 3.331 10 50 IGCA CC[C@H](C)N1C(=O)/C(=C/c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S 16713652 LAJNRDOXYSLOJI-WZMONFQBSA-N 432.571 3.061 10 50 IGCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c([N+](=O)[O-])cc1OC 9259994 XCRFHBBTLDWGKW-MLPAPPSSSA-N 445.815 3.240 10 50 IGCA CCOc1cc(/C=C2/C(=O)NC(=S)N=C2O)ccc1OCc1ccc(C(=O)O)cc1 16266762 KFSBDJFPGNZWBB-UHFFFAOYSA-N 426.450 3.117 10 50 IGCA CCCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 27017716 RYCQEUKYQJPEJK-VQCBNXJZSA-N 444.582 3.205 10 50 IGCA CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(F)cc1 1185817 DSPSGZSNEWKNSM-UHFFFAOYSA-N 428.485 3.402 10 50 IGCA O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)SC1=S 2897378 ZJSNNQDFIAOOAH-CXUHLZMHSA-N 430.463 3.460 10 50 IGCA CCCCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC 2305638 IKTKGLKLMCNYQZ-SWEABUAFSA-N 441.596 3.262 10 50 IGCA Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccc(N4CCC[C@H](C(N)=O)C4)cc3)cc2)n1 116174926 DMSKXAJWCQSWQS-QHCPKHFHSA-N 445.567 3.180 10 50 IGCA O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 1798274 UNCANNSTANURBB-CPNJWEJPSA-N 425.466 3.476 10 50 IGCA COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(C)(=O)=O 2998858 GHNMHQWZSZIWPB-GZTJUZNOSA-N 435.548 3.435 10 50 IGCA CCCCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S 8779030 IEANAUUOQYHVAK-QXPQOBGOSA-N 444.582 3.287 10 50 IGCA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(N(C)C)cc2)c1 909893 YSBZMRDTRVQZIJ-FQEVSTJZSA-N 426.542 3.201 10 50 IGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC 1225661 HMEWQUJGANVPQX-NTEUORMPSA-N 431.242 3.133 10 50 IGCA COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OC 15723482 SXJHCCPASRRWRH-ZSOIEALJSA-N 445.269 3.441 10 50 IGCA CC1=NN(c2ccccc2)C(=O)[C@H]1/C=C1/C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O 14011011 GUDPBJAHALBPHM-FDIDWWNZSA-N 436.855 3.197 10 50 IGCA CC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C\c1ccc2c(c1)n(C)c(=O)n2C 13125714 DLBPCGWZWUCPHV-UNOMPAQXSA-N 432.480 3.248 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4nncs4)c4ccccc34)[C@H]21 1775972389 YVWJGLXCGLTKQV-NRFANRHFSA-N 444.520 3.278 10 50 IGCA Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C)C3=O)c3ccccc32)c(C)c1 16805253 AMPAMBGAXACXLB-HNENSFHCSA-N 437.546 3.490 10 50 IGCA COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3)cc(C)c2O)cc1 3620725 JAFMKUTUBXYLME-UHFFFAOYSA-N 433.507 3.343 10 50 IGCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O 1225757 WITFYJQILONNKI-NTEUORMPSA-N 431.242 3.220 10 50 IGCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C2=O)c1C 2726729 WIMIISGUXFCWMV-RIYZIHGNSA-N 428.828 3.087 10 50 IGCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4ccc5nccnc5c4)C3)CC2)cc1 95524142 CCIFBRQFNZYBOT-NRFANRHFSA-N 431.540 3.065 10 50 IGCA O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1ccccc1F 1193335 ANVPLHDOSIGYOV-UHFFFAOYSA-N 435.274 3.082 10 50 IGCA O=C1[C@H]2[C@H](C(=O)N1C1CCCC1)C1(O[C@H]2c2ccc(F)cc2)C(=O)c2ccccc2C1=O 18181202 LVHHDVYHEGHVMY-ZCNNSNEGSA-N 433.435 3.259 10 50 IGCA COc1ccc(N2CCN(C(=O)COc3ccc(-c4nnc5n4CCCC5)cc3)CC2)cc1 169755552 UROYXNQJQRHZAM-UHFFFAOYSA-N 447.539 3.018 10 50 IGCA O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 13186681 ORUAWVDHVLQKIB-CYBMUJFWSA-N 428.828 3.066 10 50 IGCA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O 2303957 NVUNNDVJXHPICL-HNDQUVLASA-N 444.582 3.205 10 50 IGCA COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(O)cc2ccc(=O)oc12 1848443239 ZYOJQGMEXFHVHW-INIZCTEOSA-N 447.443 3.160 10 50 IGCA COCCNC(=O)c1ccc(OC2CCN(Cc3c(O)cccc3OC)CC2)c(Cl)c1 39363391 DYLQEIMFRIBYHP-UHFFFAOYSA-N 448.947 3.474 10 50 IGCA Cn1c(/C=C2\C(=O)Nc3ccccc32)nc2ccc(I)cc2c1=O 16115380 VRRGCADZBDAKEZ-XFXZXTDPSA-N 429.217 3.031 10 50 IGCA COCCNC(=O)c1ccc(OC2CCN(Cc3cc(OC)ccc3O)CC2)c(Cl)c1 12453082 LBACNKNXXYQHGH-UHFFFAOYSA-N 448.947 3.474 10 50 IGCA O=C(C1=CN(c2ccc3c(c2)CCC3)c2cc(Cl)ccc2S1(=O)=O)N1CCOCC1 263617155 MICLSQDCGGYHOI-UHFFFAOYSA-N 444.940 3.454 10 50 IGCA CCN(CC)c1ccc(CN2CCC3(CC[C@H](CNC(=O)c4ccnn4C)O3)CC2)cc1 11787080 YMPQWGKUQVOBHB-JOCHJYFZSA-N 439.604 3.210 10 50 IGCA Cc1cc(O)ccc1NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(O)cc2C)cc1 811684228 BKFIWLNUVOAGGM-UHFFFAOYSA-N 448.522 3.316 10 50 IGCA COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(O)cc2ccc(=O)oc12 1848443240 ZYOJQGMEXFHVHW-MRXNPFEDSA-N 447.443 3.160 10 50 IGCA CCC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 245235779 NKFNYMLSWOYBRB-FOUBCARRSA-N 428.872 3.119 10 50 IGCA aggregator CCc1ccccc1N1C(=O)/C(=C/c2cn(CC(=O)OC)c3ccccc23)C(=O)NC1=S 1219807 JCVIUKBLFXSSIP-LDADJPATSA-N 447.516 3.208 10 50 IGCA CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1/C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O 9259959 GUDPBJAHALBPHM-FEEIMYBTSA-N 436.855 3.197 10 50 IGCA CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCOCC)C1=O 16732059 WDTRKWYTWMYZDO-QINSGFPZSA-N 432.571 3.063 10 50 IGCA COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1OC 16671319 UQSLINDMDABWAC-YBEGLDIGSA-N 445.478 3.158 10 50 IGCA COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccnc3)C2=O)cc1 6394839 BPBPXHFINDVGNI-SFQUDFHCSA-N 441.534 3.488 10 50 IGCA COC(=O)C1=C(C(=O)OC)C2(O[C@H]1c1ccc(C)c(Cl)c1)C(=O)c1ccccc1C2=O 4150556 AXPAZRGPJOLPSJ-SFHVURJKSA-N 440.835 3.180 10 50 IGCA COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3)c(C)cc2O)cc1 3620765 JVZAVKIHNDMAIZ-UHFFFAOYSA-N 433.507 3.343 10 50 IGCA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O 1782576 RLXMTOKYZXTEAX-QINSGFPZSA-N 432.571 3.063 10 50 IGCA CCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S 33315786 VZNXFPDFDJYMKS-XNTDXEJSSA-N 426.523 3.429 10 50 IGCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@]45[C@H]6O[C@@]6(C)CC[C@@H]4[C@H](C)CC[C@H]35)CC2)cc1 253486912 BALNINAJAHCEHC-UJAYIQLXSA-N 440.584 3.343 10 50 IGCA O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(C[C@H]2CCCO2)C1=O 13370632 AQWPRPJLAOBFBI-MMZVIXLHSA-N 425.329 3.152 10 50 IGCA COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)cc1 1462362 XCQVPHFQZXFCTD-UHFFFAOYSA-N 425.504 3.035 10 50 IGCA CCCN1C(=O)/C(=C2\SC(=S)N(CCOC)C2=O)c2cc(Br)ccc21 2695346 HTZLYDVJCUAVSC-YPKPFQOOSA-N 441.372 3.424 10 50 IGCA COc1ccc(N2CCN(CN3C(=O)[C@]4(O[C@H]5CCCC[C@H]5O4)c4ccccc43)CC2)cc1 252430943 VBBNJIKOMYXICX-XNSYCPOSSA-N 449.551 3.332 10 50 IGCA O=C1[C@H]2[C@@H](c3cc([N+](=O)[O-])ccc3O)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 138612328 CXIGYYIIAPOMCB-PWRODBHTSA-N 449.394 3.491 10 50 IGCA Cc1oc2c(CN3CCN(CCO)CC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1 19371016 BPLGQISUMCSMOJ-UHFFFAOYSA-N 428.916 3.237 10 50 IGCA biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccc3c(c2)CCC3)CC1)c1ccco1 1875257703 YMFKSKLWEVWWSX-DEOSSOPVSA-N 443.547 3.458 10 50 IGCA CN(C)c1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 1737926 FSXBZYWUVLMTLD-YBEGLDIGSA-N 428.495 3.207 10 50 IGCA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O 2830504 KIACREKGGZHOGR-NACCWKTGSA-N 428.466 3.421 10 50 IGCA C[C@H]1CCCN(c2ccc(CNC(=O)CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2Cl)C1 241923273 UEMDYZCVVMMSEQ-RYQLBKOJSA-N 429.948 3.144 10 50 IGCA CN1C(=O)NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O 6574813 NRZLVHQPQOPNOF-ZROIWOOFSA-N 433.233 3.259 10 50 IGCA O=C(O)COc1ccc(Cl)cc1/C=C1/C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)N=C1O 20149511 KNTZZNIYPGLFNM-VGOFMYFVSA-N 445.771 3.218 10 50 IGCA O=C(O)COc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1 15013077 MAZWVTOALNSXKH-OQLLNIDSSA-N 445.225 3.419 10 50 IGCA O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccccc1 100334277 PJUHGQBHTGXSOL-FKBYEOEOSA-N 437.451 3.377 10 50 IGCA COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 1213102 QXNDSOLZJAQKMP-YBFXNURJSA-N 431.448 3.098 10 50 IGCA CCC[C@]1(C2CCN(Cc3ccc(N(C)C)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11790642 JBUQWQLXYISWNA-RCZVLFRGSA-N 442.604 3.234 10 50 IGCA CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)o2)cc1 15800091 QDBXWSNQISNTCA-PDGQHHTCSA-N 434.404 3.378 10 50 IGCA COc1ccc2c3c(n(-c4cccc(CC(N)=O)c4)c(=O)c2c1OC)-c1ccccc1C3=O 824519339 DHXBWWHEBRBVCJ-UHFFFAOYSA-N 440.455 3.247 10 50 IGCA biogenic CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O 977492 LJNAGEWMTJTASX-NTEUORMPSA-N 447.310 3.385 10 50 IGCA CCCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O 8417570 RRJVXQHKUQSYGY-UHFFFAOYSA-N 431.242 3.406 10 50 IGCA COc1ccc(CCN2C(=O)/C(=C3/C(=O)Nc4ccccc43)SC2=S)cc1OC 2289261 QCNGCQOIEOLCDX-ZCXUNETKSA-N 426.519 3.470 10 50 IGCA COc1cccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3OC)C(O)=NC2=S)c1 1243201 JYTPXWBYWUZYDU-XNTDXEJSSA-N 428.466 3.393 10 50 IGCA CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Cl)c1OC 1157950 ZMVHUULETYHMHV-SXGWCWSVSA-N 449.916 3.201 10 50 IGCA COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(Cl)cc4)n3)CC2)cc1 54274348 LANQAJYPUJKNQV-UHFFFAOYSA-N 425.924 3.182 10 50 IGCA CCCCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC 6481171 IKTKGLKLMCNYQZ-MPMPPSQCSA-N 441.596 3.262 10 50 IGCA CCN(CC)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccnc2)cc1 6144506 XCUBUHGHBHQVCH-ZWOKBUDYSA-N 436.434 3.032 10 50 IGCA O=C(NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S)c1cccc([N+](=O)[O-])c1 1737917 ZRNLFDVYSSDWME-ZSOIEALJSA-N 430.423 3.049 10 50 IGCA CC(C)(C)SCCN/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 100079298 SCMJJPIFQPUJHZ-RAXLEYEMSA-N 426.336 3.037 10 50 IGCA O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccc3c(c2)CCC3)CC1)c1ccco1 1875257704 YMFKSKLWEVWWSX-XMMPIXPASA-N 443.547 3.458 10 50 IGCA COC(=O)c1ccc(/C=C2/SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 27533925 BHZADHAJUMKNKJ-QRYYFKOISA-N 427.503 3.370 10 50 IGCA CC(=O)N1CCN(c2ccc(CNc3ccc4nnc(-c5ccccc5F)n4n3)cc2)CC1 170604536 FYGHDJBHAGARKY-UHFFFAOYSA-N 445.502 3.211 10 50 IGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(OC)c1 13371388 HDSXYQPPFWRCCK-OVCLIPMQSA-N 431.242 3.133 10 50 IGCA O=c1c(-c2ccccc2)c(C(F)(F)F)oc2c(CN3CCN(CCO)CC3)c(O)ccc12 1279257 ODRQOTDSAOSCOZ-UHFFFAOYSA-N 448.441 3.294 10 50 IGCA biogenic Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C)C3=O)c3ccccc32)c1 16729583 APHLZUBUMBLUAH-HNENSFHCSA-N 437.546 3.490 10 50 IGCA COc1cc(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)cc(OC)c1OC 226848373 SKQYSJLGOQBIJX-UHFFFAOYSA-N 427.453 3.227 10 50 IGCA COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 16264836 CTHRMKCEHZIBRT-SVQIGFJBSA-N 437.437 3.431 10 50 IGCA O=C(O)CCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S 1792968 MVYLJOUQPCCUQZ-ZCXUNETKSA-N 442.493 3.419 10 50 IGCA COc1ccc(CN2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)c(O)c1 12027195 YNMGPIRALDNCQC-UHFFFAOYSA-N 426.513 3.345 10 50 IGCA COc1ccc(N2CCN(C(=O)c3c(Cc4ccccc4F)n(C)c(C)cc3=O)CC2)cc1 11910610 KZZYIRXCSVIRPE-UHFFFAOYSA-N 449.526 3.395 10 50 IGCA CCN(CC)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccnc2)cc1 6144504 XCUBUHGHBHQVCH-UWVAXJGDSA-N 436.434 3.032 10 50 IGCA C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(N2CCOCC2)cc1 780478132 LXPHNTXQLGISKO-AOMKIAJQSA-N 436.512 3.061 10 50 IGCA CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 102571374 OIBIFHKPFFYFJD-WQRHYEAKSA-N 441.399 3.335 10 50 IGCA O=C1NC(=O)C(=Cc2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C(=O)N1 2903820 NQOFIAXXUFWNHZ-UHFFFAOYSA-N 435.219 3.020 10 50 IGCA O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 252679594 OQSBPJYHHGRUTH-FDWYHIAWSA-N 441.944 3.098 10 50 IGCA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(N(C)C)cc2)c(OC)c1 1162289 MHYCVYBHOZEESS-HXUWFJFHSA-N 426.542 3.201 10 50 IGCA CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 2997168 FBUKBDXIYGHBHZ-UHFFFAOYSA-N 441.396 3.041 10 50 IGCA CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(N)=O)c3ccccc32)SC1=S 1784189 OOORDJPTGHAKOE-XAGMJWQQSA-N 431.583 3.306 10 50 IGCA O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1Cc1ccccc1 169617470 PJUHGQBHTGXSOL-BHDDXSALSA-N 437.451 3.377 10 50 IGCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C2=O)cc1 1202198 NOCDRNKWTQXODC-GDNBJRDFSA-N 444.285 3.190 10 50 IGCA O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(I)o1 1095170 OHPJDXFMMFMOSV-YRNVUSSQSA-N 442.596 3.204 10 50 IGCA CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](C)(c4ccc(F)cc4F)O3)cc2)CC1 142756186 VVAHJSXAXRVBPR-OFNKIYASSA-N 432.467 3.300 10 50 IGCA CN(Cc1ccccc1O)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 55100378 RYYYAKFNVIBTBH-IBGZPJMESA-N 425.558 3.482 10 50 IGCA CC(C)CN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S 8779029 SVVFDFDHZWWONH-KWZJRMENSA-N 444.582 3.143 10 50 IGCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)CC2)cc1 252694763 PRAIGGPCHKMTSE-JPOWVWCISA-N 440.584 3.343 10 50 IGCA biogenic Cc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)C(=O)NC2=S)c(C)c1 1124405 MKONBCAJDRSSEH-XSFVSMFZSA-N 435.549 3.280 10 50 IGCA CC(=O)N1CCN(c2ccc(CNC(=O)Cc3csc(-c4cccs4)n3)cc2)CC1 225528151 FTIUMQSKIVXKFP-UHFFFAOYSA-N 440.594 3.399 10 50 IGCA O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 2049286358 OQSBPJYHHGRUTH-SFHVURJKSA-N 441.944 3.098 10 50 IGCA O=C(O)COc1ccccc1/C=C1/SC(=S)N(c2ccc3c(c2)OCCO3)C1=O 1255226 CVDUYBJVRSOJKM-RQZCQDPDSA-N 429.475 3.327 10 50 IGCA Cc1cc(C(=O)N(C)[C@@H](C)CS(C)(=O)=O)c(C)n1-c1ccccc1Br 170625946 JZDDACKULIAKEB-ZDUSSCGKSA-N 427.364 3.362 10 50 IGCA COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 239306201 GNMSAOWUQQBDTJ-YPAWHYETSA-N 444.443 3.230 10 50 IGCA Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1 13522328 VUCLFWSFUQONIV-ODLFYWEKSA-N 433.420 3.047 10 50 IGCA COc1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)ccc1OCC(N)=O 13914647 BWYBMSVIHCAEJU-PXNMLYILSA-N 433.386 3.384 10 50 IGCA COc1cccc(CN2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)c1O 11788180 AVSQNMAJEFACDY-AREMUKBSSA-N 449.551 3.091 10 50 IGCA COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)SC2=S)cc1OC 2280193 WNQVNKOVHIREIA-HNENSFHCSA-N 440.546 3.494 10 50 IGCA COc1cccc([C@@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1O 2747250 CXXHUUBKQUPWIS-OAQYLSRUSA-N 433.420 3.041 10 50 IGCA COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCC(C)CC3)C2=O)cc1 11582441 SYPAYWHKPSNIFP-GHRIWEEISA-N 432.567 3.323 10 50 IGCA CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 1062094 IKRKEEULRHNOJB-UHFFFAOYSA-N 439.424 3.006 10 50 IGCA O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cc(Br)ccc2O)CC1 19791361 XDTBLTBYLVNGAU-UHFFFAOYSA-N 445.766 3.315 10 50 IGCA COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CC3)c1c(O)c(O)cc2c(C)cc(=O)oc12 1857526399 DZCVIOBTSCIFEZ-INIZCTEOSA-N 447.443 3.079 10 50 IGCA CCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(I)o3)C2=O)cc1 1211469 IMDIZRLJAPTWRA-UKTHLTGXSA-N 436.205 3.113 10 50 IGCA CCn1cc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c(C)n1 17098986 NXOJXQRNABPJGH-UHFFFAOYSA-N 434.543 3.121 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4nncs4)c4ccccc34)[C@@H]21 1772501684 YVWJGLXCGLTKQV-OAQYLSRUSA-N 444.520 3.278 10 50 IGCA COc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(OC)c1OC 15659381 APZUGYVMYMHVCI-ZROIWOOFSA-N 432.885 3.197 10 50 IGCA CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 1186412 ZDALVHGFNWOVAU-UDWIEESQSA-N 445.475 3.488 10 50 IGCA Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(N(C)C)cc3)C2=O)ccc1Br 1000468 PJCSZNOSVPLPSO-LFIBNONCSA-N 428.286 3.490 10 50 IGCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 1120439 YWWBWYWHVBUBLG-UHFFFAOYSA-N 436.464 3.351 10 50 IGCA CCCOc1ccc(C(=O)N2CCN(c3cc(OC)c(OC)c(OC)c3)CC2)c(OC)c1 1435843195 SOBNEMHIMRFPHN-UHFFFAOYSA-N 444.528 3.472 10 50 IGCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(C4CCCC4)C(=O)[C@@H]23)cc1 13550551 BQFAYGIRZCZVDC-HKBOAZHASA-N 429.472 3.428 10 50 IGCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc(Br)cc1 1186049 XKQGQPMHWZECDF-UHFFFAOYSA-N 445.269 3.176 10 50 IGCA O=C(O)CN1C(=O)/C(=C2/C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S 1801831 KDEIAMJZNUSFEY-MSUUIHNZSA-N 428.466 3.029 10 50 IGCA CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O 1857146 MVJZBKKTZAOCST-YBEGLDIGSA-N 445.478 3.245 10 50 IGCA CCCCC1(CC(=O)N2CCOCC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 8780975 BNDDPCPBEWWWNG-UHFFFAOYSA-N 435.524 3.407 10 50 IGCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc([N+](=O)[O-])c1O 12382980 VHJQUCGLPAEXDL-NVNXTCNLSA-N 425.397 3.099 10 50 IGCA Cc1nonc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccccc1O 11839444 HBRQWJRHQBBYEZ-QUCCMNQESA-N 442.516 3.274 10 50 IGCA CC(C)[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S 1235890 SJGVYGCFAFQFJB-JPQYHBGPSA-N 441.328 3.082 10 50 IGCA COc1cc(N2Cc3ccccc3C2)ccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O 2970787 OUYXQNDVJSWAHB-SRZZPIQSSA-N 443.459 3.470 10 50 IGCA CCN(CC)c1ccc(CN[C@H]2C[C@@H](C(=O)NCCOC)N(Cc3ccccc3)C2)cc1 23360335 UPSKAISHCSKLTA-ZCYQVOJMSA-N 438.616 3.028 10 50 IGCA CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)N1CCOCC1 16193455 GSMVPQASLGHXDS-RCCKNPSSSA-N 449.507 3.129 10 50 IGCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccccc1C 1169259 YJHSQTXOTWMRGR-UHFFFAOYSA-N 445.269 3.095 10 50 IGCA Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc4c(c3)OCO4)C2=O)ccc1Br 1210767 OWEUDRVBOZFKIK-NTUHNPAUSA-N 429.226 3.153 10 50 IGCA COc1ccc(N2CCN(CC3=CC(C)(C)N4C(=O)C(=O)c5cc(OC)cc3c54)CC2)cc1 253495989 YKDMJQYQIRTKOJ-UHFFFAOYSA-N 447.535 3.231 10 50 IGCA Cc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)cc1 1195462 SJVRAWOWWCQRFI-XYOKQWHBSA-N 438.246 3.024 10 50 IGCA Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C2=O)c1 2801857 AWLJPVPMQXVPMY-OVCLIPMQSA-N 428.828 3.087 10 50 IGCA COc1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 2977281 UASNFZIXZYNXQY-UHFFFAOYSA-N 444.871 3.240 10 50 IGCA COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C(=O)NC2=S)cc1 2873516 VIRAPZWZFFLCRT-LDADJPATSA-N 448.456 3.485 10 50 IGCA CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)ccc1O 22135445 JNLCOHZVMCVUIX-RIYZIHGNSA-N 447.310 3.385 10 50 IGCA COc1cc(CNC(=O)c2nc(-c3ccc(-n4cccc4)cc3)no2)cc(OC)c1OC 12418763 AZCWXFPDBVWMIL-UHFFFAOYSA-N 434.452 3.483 10 50 IGCA Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\NC[C@]3(C)C[C@H](O)CC(C)(C)C3)C2=O)c(C)c1 100729987 PDEHXAAANCOGQN-ODBHMLAESA-N 427.545 3.245 10 50 IGCA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(N(C)C)cc1)CC2 11840754 AVVOBYHWXNPXBI-HXUWFJFHSA-N 446.599 3.212 10 50 IGCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1O 1197793 DLXVONTVAJQKBC-VGOFMYFVSA-N 445.269 3.447 10 50 IGCA CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)ccc1O 6023549 ZUMZXEVHBYNITP-MRXNPFEDSA-N 445.415 3.360 10 50 IGCA COc1ccc(O)c(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3ccccc3)CC2)c1 299767431 GREYCDTZHDIHCC-XMMPIXPASA-N 449.595 3.347 10 50 IGCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1ccccc1Cl 2977649 LDQGRDAGISDEIO-UHFFFAOYSA-N 444.871 3.240 10 50 IGCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Br)c1O 1192545 UHFHPFJNDSBDPQ-KPKJPENVSA-N 431.242 3.138 10 50 IGCA COc1ccc(N2CCN([C@@H]3CCCN(Cc4cc(OC)cc(OC)c4)C3)CC2)cc1 20295879 YUOHWRYUYUIOBJ-JOCHJYFZSA-N 425.573 3.499 10 50 IGCA CN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC1=S 6578266 SDUUHELQNYAOKB-GXDHUFHOSA-N 436.492 3.194 10 50 IGCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C 2977159 BKDSRJPXYKQMSY-UHFFFAOYSA-N 444.871 3.173 10 50 IGCA COc1ccc(N2CCN(Cc3nc(N)nc(Nc4cccc(Cl)c4)n3)CC2)cc1 95483252 ALNCGWKUGGPALU-UHFFFAOYSA-N 425.924 3.182 10 50 IGCA Cc1ccc(Nc2ccc3c4c(nc(=O)n3C)-c3ccccc3C(=O)c24)c(S(=O)(=O)O)c1 3136812 HWHRXABMYSDWHN-UHFFFAOYSA-N 447.472 3.444 10 50 IGCA CC(C)CN1C[C@@H](NCc2ccc(N(C)C)cc2)C[C@H]1C(=O)NCCc1ccccc1F 20999469 HOYBUKLGILFMRT-DHLKQENFSA-N 440.607 3.439 10 50 IGCA CCOC(=O)c1c(NC(=O)[C@H]2CC(=O)NN2Cc2ccccc2)sc2c1CCCC2 1113668 XQVUMBLBXGCAQB-MRXNPFEDSA-N 427.526 3.048 10 50 IGCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(C)on3)C2=O)cc1OC 1801854 MFKWBNVUSKHJDA-GDNBJRDFSA-N 433.511 3.230 10 50 IGCA Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1 3865671 JHNYEJDKWJUAJI-PXNMLYILSA-N 429.479 3.449 10 50 IGCA COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br 15685885 VYRIKTVEEXIJEY-MDWZMJQESA-N 447.310 3.298 10 50 IGCA COCCN1C[C@]2(CCCN(C3CCN(c4ccc5c(c4)CCC5)CC3)C2)CCC1=O 1506423872 GPUYZDULQCFCNH-AREMUKBSSA-N 425.617 3.495 10 50 IGCA COC(=O)C[C@@H](c1ccsc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253414130 WOOHCFATNWIMPY-INIZCTEOSA-N 429.494 3.273 10 50 IGCA biogenic Cc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)s1 2960715 FIQVVMOQOUUORY-ZSOIEALJSA-N 448.551 3.195 10 50 IGCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 8565263 NOMZUKNXEHODDB-XGICHPGQSA-N 449.644 3.498 10 50 IGCA CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2cc(Br)ccc21 1087686 HRGHSWQCPLUSCV-YAWLZAOSSA-N 439.356 3.176 10 50 IGCA COc1cc(C(=O)NN2C(=O)/C(=C/c3ccc(N(C)C)cc3)SC2=S)ccc1O 1248720 QXHOPSJBWGWXSE-YVLHZVERSA-N 429.523 3.013 10 50 IGCA COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)cc1OC 1201765 MOGSGSYPWVUBHH-OQLLNIDSSA-N 444.827 3.407 10 50 IGCA COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1OC 22216197 JDCJNEXJJAGVLA-GXDHUFHOSA-N 447.310 3.298 10 50 IGCA COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1 1133159 WPJJVEVARNLKDE-UHFFFAOYSA-N 430.464 3.290 10 50 IGCA CC(C)S(=O)(=O)N1CCN(Cc2c(O)ccc3occ(C(=O)c4ccccc4)c23)CC1 252495050 OLQBNGGNPNFHTR-UHFFFAOYSA-N 442.537 3.225 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4ncc[nH]4)c4ccccc34)[C@H]21 1775965367 SBCNDIOOANFTDV-QFIPXVFZSA-N 426.480 3.150 10 50 IGCA COc1ccc(N2CCN(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)CC2)cc1 652777 HWRKCZOKFSRPAV-UHFFFAOYSA-N 439.472 3.020 10 50 IGCA O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 9311382 AWPMULKDCYLTJP-YHYXMXQVSA-N 449.257 3.148 10 50 IGCA COc1cc(OC)c(OC)cc1/C=C1/C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O 15659383 XFYQZJJQWWYGSS-AUWJEWJLSA-N 432.885 3.197 10 50 IGCA CC1=NN(c2ccccc2)C(=O)C1=Cc1sc(=S)n([C@H]2CCS(=O)(=O)C2)c1O 2083176128 NIIDHAAIESSRKR-ZDUSSCGKSA-N 435.552 3.150 10 50 IGCA COc1cccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)C(O)=NC2=S)c1 1241670 RSCIBTAXPDYOAF-OVCLIPMQSA-N 428.466 3.393 10 50 IGCA CCCC[C@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(N)=O)c3ccccc32)SC1=S 1784192 OOORDJPTGHAKOE-FKEVTRRJSA-N 431.583 3.306 10 50 IGCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(I)o1 1205035 HXBZWSHKUFKCRZ-YRNVUSSQSA-N 442.596 3.204 10 50 IGCA CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S 16805141 PZMASHSSYHBFRU-FWEMMINBSA-N 444.582 3.285 10 50 IGCA Cc1cc(C(=O)NC[C@H]2CCC3(CCN(Cc4cc(Cl)ccc4O)CC3)O2)n(C)n1 14880310 GZSKSZJRMXMUQI-GOSISDBHSA-N 432.952 3.031 10 50 IGCA Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccc(N4CCC[C@@H](C(N)=O)C4)cc3)cc2)n1 116174929 DMSKXAJWCQSWQS-HSZRJFAPSA-N 445.567 3.180 10 50 IGCA O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(OCCOc2ccccc2)cc1 2969367 UDMOMLUYAGMYAK-RCCKNPSSSA-N 432.432 3.399 10 50 IGCA O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1 16400471 PPOGLLPHRPIDKF-UHFFFAOYSA-N 446.535 3.293 10 50 IGCA Cc1noc(-c2cccc(NC(=O)NCc3ccc(N4CCC(O)CC4)c(F)c3)c2)n1 1875254428 VWTVQBLTQQRETG-UHFFFAOYSA-N 425.464 3.467 10 50 IGCA CCOc1cccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1O 9246669 FQPAWSJMLMMYRB-UHFFFAOYSA-N 441.547 3.491 10 50 IGCA CCOc1ccccc1/C=C1/C(=O)NN(c2ccc(I)cc2)C1=O 16667728 XRUVBWYKRLIONN-PTNGSMBKSA-N 434.233 3.151 10 50 IGCA COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1 9891833 UWUBSDPFSPAPTB-UHFFFAOYSA-N 446.312 3.421 10 50 IGCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 13942882 URCSXKZLYVTINB-UHFFFAOYSA-N 444.871 3.173 10 50 IGCA COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccc(Cl)c(C)c1 2977203 DLHPGUOIRJWTQG-UHFFFAOYSA-N 446.912 3.029 10 50 IGCA CCC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 169299799 NKFNYMLSWOYBRB-IDVKNYFZSA-N 428.872 3.119 10 50 IGCA aggregator O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNN1CCCC[C@@H]1c1cccnc1 2049325009 BPYSPHOCVLMALG-HXUWFJFHSA-N 439.585 3.131 10 50 IGCA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NCc1ccc(N2CCOCC2)cc1 11664935 JQHIROQHCLXRSB-UHFFFAOYSA-N 445.523 3.227 10 50 IGCA CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3F)c3ccccc32)SC1=S 16730485 KRRVMLWNMGRTPR-ZCXUNETKSA-N 441.509 3.402 10 50 IGCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@]45[C@H]6O[C@@]6(C)CC[C@@H]4[C@@H](C)CC[C@H]35)CC2)cc1 253486910 BALNINAJAHCEHC-KANNQTSHSA-N 440.584 3.343 10 50 IGCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(I)o3)C2=O)cc1C 1210705 JYDHOSQZKHSMKI-MDWZMJQESA-N 436.205 3.167 10 50 IGCA COc1ccc(NS(=O)(=O)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)nn1 3917759 YFUATOCFMCWUEH-FMQUCBEESA-N 429.414 3.105 10 50 IGCA in-man O=C1NC(=S)NC(=O)C1=Cc1cn(CCOc2ccc(Cl)cc2)c2ccccc12 15800496 NQOXNOFLWRNLGB-UHFFFAOYSA-N 425.897 3.288 10 50 IGCA Cc1nnn(C23C[C@H]4C[C@@H](CC(NC5CCN(c6ccc7c(c6)OCO7)CC5)(C4)C2)C3)n1 1506396048 MRGZGQXIRSPVRJ-JSODFGIGSA-N 436.560 3.017 10 50 IGCA CC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21 217544366 VGNXSJKGRLRVPQ-YCFYUYSTSA-N 430.460 3.229 10 50 IGCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1nccs1 2986126 PJONOXXDVZQMSQ-ZROIWOOFSA-N 433.536 3.492 10 50 IGCA COc1cccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3ccccc3)CC2)c1O 299764638 BEBIJPWPTHENHJ-HSZRJFAPSA-N 449.595 3.347 10 50 IGCA Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\NC[C@]3(C)C[C@@H](O)CC(C)(C)C3)C2=O)c(C)c1 110149760 PDEHXAAANCOGQN-JIKMBGCWSA-N 427.545 3.245 10 50 IGCA CC(/C=C1\SC(=S)N(CCCC(=O)N2CCN(C)CC2)C1=O)=C\c1ccccc1 19951935 MSMFGOBFWPCNBK-SRKLUXGOSA-N 429.611 3.388 10 50 IGCA COc1ccc(N2CCN(C(=O)COc3cccc(-c4nnc5n4CCCC5)c3)CC2)cc1 169755573 FJJPTSGAKXIZEM-UHFFFAOYSA-N 447.539 3.018 10 50 IGCA COc1ccc(N2CCN(C(=O)c3cnc4scc(-c5ccccc5)n4c3=O)CC2)cc1 16648873 DUMVVLZTLUKMDE-UHFFFAOYSA-N 446.532 3.394 10 50 IGCA Cc1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)no1 2975871 IKTGJIYIAQIXOH-DHDCSXOGSA-N 431.495 3.332 10 50 IGCA CCN(CC)c1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4ccnn4C)O3)CC2)cc1 11787078 YMPQWGKUQVOBHB-QFIPXVFZSA-N 439.604 3.210 10 50 IGCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4csc(SC)n4)C3)CC2)cc1 20907646 LXCWBTWWYMWAQB-QGZVFWFLSA-N 432.615 3.300 10 50 IGCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NC[C@@H]3CCCO3)nc12 8779039 IGDDKZMNWISHJU-FBKCMUNRSA-N 444.582 3.203 10 50 IGCA O=C(O)CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3F)c3ccccc32)SC1=S 16699668 JBBAOAQVQHVPRZ-ZCXUNETKSA-N 442.493 3.419 10 50 IGCA CCNc1nc(NCC)n2c(SCC(=O)c3ccc(Br)cc3)nnc2n1 16806013 UTCVLBSJGBORJM-UHFFFAOYSA-N 436.339 3.120 10 50 IGCA CCOc1nc(Nc2ccc(OC)cc2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1 22239170 QSWQPQYIQCZMMJ-UHFFFAOYSA-N 436.516 3.358 10 50 IGCA O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O 9287835 PZNCKNKFEIQCTQ-UHFFFAOYSA-N 435.823 3.482 10 50 IGCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccc(C)cc1C 22229031 OPEBZELUUYGWJI-UHFFFAOYSA-N 440.521 3.074 10 50 IGCA Cc1c(N2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C 1793543 OHJPWWXOZRDWSN-FBMGVBCBSA-N 448.529 3.213 10 50 IGCA COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1 6394847 BTEDODWSZRAROT-DTQAZKPQSA-N 441.534 3.488 10 50 IGCA aggregator Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(C4CCCC4)C(=O)[C@H]23)cc1 104148476 BQFAYGIRZCZVDC-ACRUOGEOSA-N 429.472 3.428 10 50 IGCA COc1ccc(CN2C(=O)N=C(O)/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)cc1 1295341 GTCHKNLDSWPQIC-LFIBNONCSA-N 426.425 3.223 10 50 IGCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccc(C)cc1 1182452 URDQIXLWPZIQIG-UHFFFAOYSA-N 445.269 3.095 10 50 IGCA CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCOC)nc3ccccn3c2=O)SC1=S 6631922 ZEYGJCYCONWGSV-DKXRRRNBSA-N 432.571 3.143 10 50 IGCA Cc1ccc(N2C(=O)/C(=C/c3cc4c(cc3Br)OCO4)C(=O)NC2=S)cc1 1186965 GBTMPTJTDQQPAK-AWNIVKPZSA-N 445.294 3.318 10 50 IGCA COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)c1 15723509 HLIOUGOKGMJULA-GDNBJRDFSA-N 445.269 3.441 10 50 IGCA CC1CCN(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3ccccc3S2(=O)=O)CC1 263616061 GTWNHEVVXDQZRA-UHFFFAOYSA-N 426.494 3.441 10 50 IGCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 6492068 JAJSSXIMWORSTL-UYRXBGFRSA-N 447.403 3.493 10 50 IGCA COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)cc1 1213666 GTIPSFWDUFHOOK-UHFFFAOYSA-N 448.522 3.305 10 50 IGCA COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccccc3)c(O)cc2C)cc1 3620758 UDHZEAXIQZFASG-UHFFFAOYSA-N 433.507 3.343 10 50 IGCA COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4Cl)n3)CC2)cc1 54274321 QJZLGJLQHROORB-UHFFFAOYSA-N 425.924 3.182 10 50 IGCA COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OC)C2=O)c1 1857666435 NCMUKZVOOVLULS-UHFFFAOYSA-N 431.242 3.133 10 50 IGCA C[C@@H]1CCCN(c2ccc(CNC(=O)CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2Cl)C1 241923272 UEMDYZCVVMMSEQ-NXHRZFHOSA-N 429.948 3.144 10 50 IGCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@@H]43)CC2)cc1 252694762 PRAIGGPCHKMTSE-FNGHJNLMSA-N 440.584 3.343 10 50 IGCA biogenic O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)C1=CNN1CCCC[C@@H]1c1cccnc1 2049286357 OQSBPJYHHGRUTH-GOSISDBHSA-N 441.944 3.098 10 50 IGCA COc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OC)C2=O)c1 713015 NCMUKZVOOVLULS-OQLLNIDSSA-N 431.242 3.133 10 50 IGCA CCn1ncc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1C 17098988 MADGKHQUOLECJI-UHFFFAOYSA-N 434.543 3.121 10 50 IGCA CN(Cc1ccccc1O)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 55100380 RYYYAKFNVIBTBH-LJQANCHMSA-N 425.558 3.482 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)Nc4ccn(C)n4)c4ccccc34)[C@@H]21 1772501120 QTPJDQXTIDYVII-XMMPIXPASA-N 440.507 3.160 10 50 IGCA CCN(CC)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2cccnc2)cc1 951778 XCUBUHGHBHQVCH-FUHIMQAGSA-N 436.434 3.032 10 50 IGCA Cc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccc(N4CCOCC4)cc3)C2=O)cc1Cl 16212381 FKFRDFKAPAEBLA-QGOAFFKASA-N 440.887 3.064 10 50 IGCA COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 1116091 XCJLCDKUYGSXQI-WUXMJOGZSA-N 435.219 3.152 10 50 IGCA COC(=O)C[C@H](c1ccsc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414346 UHKRTBPTDCPDNP-MRXNPFEDSA-N 429.494 3.273 10 50 IGCA CCCCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S 8779031 IEANAUUOQYHVAK-IZCBMXNHSA-N 444.582 3.287 10 50 IGCA O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2F)c(Br)c1 1177786 GIOGOFHGEUEJJH-UHFFFAOYSA-N 435.274 3.082 10 50 IGCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1 6405201 ZXWDSLASBHPQHF-UYRXBGFRSA-N 432.392 3.061 10 50 IGCA CSc1nnc2c(n1)O[C@@H](c1cc([N+](=O)[O-])ccc1O)N(C(C)=O)c1ccccc1-2 12379460 DKHREBRNMGRAAD-SFHVURJKSA-N 425.426 3.318 10 50 IGCA CCOc1ccc(CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1CO 19770450 GUIQUEODZGTAER-XMMPIXPASA-N 439.600 3.373 10 50 IGCA CN(C)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1 12524399 HHTCCHDYNMBKPH-WJDWOHSUSA-N 428.495 3.207 10 50 IGCA Cc1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=S)NC2=O)c(C)c1 2977570 KGORYTCPMGBDCB-UHFFFAOYSA-N 430.913 3.329 10 50 IGCA CC[C@H](C)N1C(=O)/C(=C/c2c(NCCCOC)nc3ccccn3c2=O)SC1=S 6821271 ZEYGJCYCONWGSV-FRRXJZEGSA-N 432.571 3.143 10 50 IGCA COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC 1079050 ZLFSSOHAVDAJII-MDWZMJQESA-N 431.242 3.133 10 50 IGCA COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1ccc(N(C)C)cc1 1875253276 KXQSTFRIUVSQSG-OGECGYFKSA-N 438.524 3.472 10 50 IGCA COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c1O 9259569 QNYKOYVLDHFKAP-SXGWCWSVSA-N 425.397 3.099 10 50 IGCA COCCCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 217911089 GTVKGMABARVUIF-VWLOTQADSA-N 446.551 3.331 10 50 IGCA biogenic O=C1N=C(N2CCOCC2)S/C1=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1 1183179 WPSDHSICTCAONL-CPNJWEJPSA-N 425.466 3.476 10 50 IGCA COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccn3)C2=O)cc1OC 15799910 GDMVYVTWIBABNI-FOWTUZBSSA-N 429.523 3.329 10 50 IGCA CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O 6378726 WYGWXMJLBWDPBT-WOJGMQOQSA-N 442.493 3.480 10 50 IGCA O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 1154084 USFXYGZOBHOZLW-QGOAFFKASA-N 427.913 3.008 10 50 IGCA CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCOC)nc3c(C)cccn3c2=O)SC1=S 16805146 RYVQRVINXFTDCA-IZCBMXNHSA-N 446.598 3.451 10 50 IGCA CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S 1235888 SJGVYGCFAFQFJB-NIANNCQZSA-N 441.328 3.082 10 50 IGCA O=C1/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1 1811440 JDCQZHNXRZNWTG-SSZFMOIBSA-N 444.582 3.023 10 50 IGCA COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br 1195277 NCAOIHINBQEIOR-RIYZIHGNSA-N 445.269 3.441 10 50 IGCA CCCCOCCOCCOCCS(=O)(=O)Nc1cc(Cl)c(O)c(Cl)c1 170600434 NFEKWJRIGLBIOI-UHFFFAOYSA-N 430.350 3.291 10 50 IGCA C[C@@H]1CCCN(c2ccc(CNC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2Cl)C1 225707631 UEMDYZCVVMMSEQ-NJAFHUGGSA-N 429.948 3.144 10 50 IGCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@]45[C@H]3CC[C@H](C)[C@H]4CC[C@]3(C)O[C@@H]35)CC2)cc1 253486909 BALNINAJAHCEHC-BHLZGGNQSA-N 440.584 3.343 10 50 IGCA COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N3CCN(C)CC3)C2=O)cc1 19790428 AGXXWXZGKUNDGZ-MNDPQUGUSA-N 447.626 3.231 10 50 IGCA CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)c1O 22130571 SCIAQYJWBIFAJR-MDWZMJQESA-N 447.310 3.385 10 50 IGCA COc1ccc(S[C@@H]2C[C@@H](C(=O)NC3CC3)N(Cc3ccc(OC)cc3O)C2)cc1 14989308 JUCAMEZCPVQVQR-RTWAWAEBSA-N 428.554 3.423 10 50 IGCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Br)c1O 15837518 XGJWAFPDEDAWEU-XFFZJAGNSA-N 449.232 3.359 10 50 IGCA Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C)C2=O)c2ccccc21 16730699 BLMHIHRFMZZYAF-ZPHPHTNESA-N 437.546 3.490 10 50 IGCA CN1C(=O)C(=Cc2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C(=O)N(C)C1=S 9311734 CRONYUVVWCAWFP-UHFFFAOYSA-N 444.896 3.216 10 50 IGCA CCOCCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775972031 SYSAEDBFORFPJJ-VWLOTQADSA-N 446.551 3.331 10 50 IGCA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCC1CCN(C(=O)c2ccccc2)CC1 100149167 FLQJIFVIWPRRDX-CJLVFECKSA-N 447.495 3.343 10 50 IGCA CN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2C)c2ccccc21 13785496 OCUUTSMQYMOVQS-RAXLEYEMSA-N 443.244 3.055 10 50 IGCA COc1ccc(N2C(=O)/C(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)C(O)=NC2=S)cc1 18126151 DMDQVGKNAUUVMZ-BOFQVRIASA-N 434.477 3.249 10 50 IGCA COc1ccc(N2CCN(C(=O)COCc3cc(-c4ccc(F)cc4)on3)CC2)cc1 9436305 JJRZPOUIPBUUEH-UHFFFAOYSA-N 425.460 3.355 10 50 IGCA CCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3ccc(C)cn3c2=O)SC1=S 1293854 ITLBZBPALLCXQT-WJDWOHSUSA-N 428.583 3.460 10 50 IGCA COc1ccc(N2CCN(Cc3nc(N)nc(Nc4cccc(Cl)c4C)n3)CC2)cc1 54274357 ZLAZYVIOUPORDK-UHFFFAOYSA-N 439.951 3.490 10 50 IGCA COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(OC)c1OC 1207462 MGUIVBIWTSQZMH-WJDWOHSUSA-N 430.507 3.259 10 50 IGCA CCN1C(=O)/C(=C2\SC(=S)N(CCOC)C2=O)c2cc(Br)ccc21 16731870 HCFYINFJQDBTEC-SEYXRHQNSA-N 427.345 3.033 10 50 IGCA CCOc1c(Br)cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC 15659908 BGKGFRQKEUDJBF-ZSOIEALJSA-N 435.249 3.457 10 50 IGCA CC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21 252430953 VGNXSJKGRLRVPQ-QDMVCWPOSA-N 430.460 3.229 10 50 IGCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(I)cc3)C2=O)cc1 1208508 IUGWPUSJTOOIAP-XNTDXEJSSA-N 432.217 3.266 10 50 IGCA COC(=O)c1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 1806856 BHZADHAJUMKNKJ-WISAJEAXSA-N 427.503 3.370 10 50 IGCA C[C@H]1CN([C@@H](C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)CC2(CCOCC2)O1 790371944 QWDSWAMKYBOYNC-IRXDYDNUSA-N 448.519 3.059 10 50 IGCA COc1ccc(N2CCN([C@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3=O)CC2)cc1 8426696 HAWKRZWJKPNCEA-IBGZPJMESA-N 434.323 3.456 10 50 IGCA CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)ccc1O 2070324 KXMBOAIUGMIAIU-SXGWCWSVSA-N 445.478 3.245 10 50 IGCA COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O 16183211 ALKVMYXDORCTSX-LFIBNONCSA-N 447.260 3.301 10 50 IGCA COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 1137535 AUBVQBJZRPOFSU-ZDLGFXPLSA-N 427.438 3.289 10 50 IGCA Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(C(=O)O)cc3)C2=O)ccc1Br 2943686 UAOZTDSWGJHBAI-NTEUORMPSA-N 429.226 3.122 10 50 IGCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@]45[C@H]3CC[C@@H](C)[C@H]4CC[C@]3(C)O[C@@H]35)CC2)cc1 253486911 BALNINAJAHCEHC-KGBYIVNCSA-N 440.584 3.343 10 50 IGCA COc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C(=O)O)c3)C2=O)c1 1792617 BPLGGJBLYCNJTM-CXUHLZMHSA-N 428.491 3.233 10 50 IGCA CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S 16805138 PZMASHSSYHBFRU-WREPLZKASA-N 444.582 3.285 10 50 IGCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1c(C)cccc1C 2977121 LXABTGYRGRHMMP-UHFFFAOYSA-N 438.480 3.204 10 50 IGCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1cc(C)ccc1C 2977771 OYPFDYLOFIMFDR-UHFFFAOYSA-N 438.480 3.204 10 50 IGCA O=C(NCc1ccc(N2CCOCC2)cc1)c1cc2n(n1)C[C@H](c1ccc(F)cc1)OC2 263617198 MRBMKNXUGGDHQM-HSZRJFAPSA-N 436.487 3.060 10 50 IGCA COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccccc3)c2)cc1 3620716 HKDMOZFCKKPGOC-UHFFFAOYSA-N 433.507 3.343 10 50 IGCA CCC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 245235778 NKFNYMLSWOYBRB-AYMMHLMVSA-N 428.872 3.119 10 50 IGCA aggregator CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 3004344 QVEAWPPLISLRTO-WJDWOHSUSA-N 429.885 3.260 10 50 IGCA COc1ccc(N2CCN([C@@H]3CCCN(Cc4cc(OC)ccc4OC)C3)CC2)cc1 19227773 JOPFWJSPZRWPMU-JOCHJYFZSA-N 425.573 3.499 10 50 IGCA COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c(OC)c1 1161764 UVHQDRFFIXBUTB-GZTJUZNOSA-N 426.494 3.161 10 50 IGCA CCCCN1C(=O)/C(=C/c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S 1820269 AUOISVQBVPKQPL-QINSGFPZSA-N 432.571 3.063 10 50 IGCA COC(=O)Cn1cc(/C=C2\C(=O)N=C(O)N(c3cccc(C)c3C)C2=O)c2ccccc21 15768592 ODNVGUDGEPHTRY-WOJGMQOQSA-N 431.448 3.302 10 50 IGCA O=C(O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl 2302031 YBAUIRPTPBNZTF-WUXMJOGZSA-N 435.219 3.123 10 50 IGCA CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1 1162544 RHMWGUWMALKDAZ-VGOFMYFVSA-N 443.253 3.407 10 50 IGCA COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(C)cc3Cl)CC2)c([N+](=O)[O-])c1 13946320 KZXDTGWSADCUIM-UHFFFAOYSA-N 448.932 3.402 10 50 IGCA CCc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)C(=O)NC1=S 1134415 QQPFWESRWZIKFI-HMMYKYKNSA-N 435.549 3.225 10 50 IGCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccnc1 1146331 DUUFWDIGHSXUCR-YVLHZVERSA-N 427.507 3.430 10 50 IGCA COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1ccc(F)cc1 2915030 VTTXAKYRIXXSPW-CXUHLZMHSA-N 447.465 3.339 10 50 IGCA Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1Cl 6859700 BAMBZOKPMNUEFY-YVLHZVERSA-N 447.834 3.253 10 50 IGCA COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(c5cnccn5)CC4)c23)cc1 218557860 XIPOXZRQEJBBFU-UHFFFAOYSA-N 444.491 3.490 10 50 IGCA COc1ccc(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(O)c1 23311269 ZQTJQERACSBKIP-HXUWFJFHSA-N 438.572 3.137 10 50 IGCA CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3F)c3ccccc32)SC1=S 16730479 FQCNLZQLAIVQMI-MSUUIHNZSA-N 427.482 3.012 10 50 IGCA COc1ccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])c(OC)cc3OC)C(O)=NC2=S)cc1 2873497 OBPLTFWUKXEKNJ-RIYZIHGNSA-N 443.437 3.292 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CCSCC4)c4ccccc34)[C@H]21 888090554 IFPFZYJMFVYMHX-DEOSSOPVSA-N 446.576 3.364 10 50 IGCA COc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)c1 9444567 BFBGPABPSVARAL-LZYBPNLTSA-N 445.478 3.149 10 50 IGCA CC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21 252430952 VGNXSJKGRLRVPQ-HULNYRCFSA-N 430.460 3.229 10 50 IGCA COc1ccc(N2CCN([C@H]3CCCN(Cc4cc(OC)ccc4OC)C3)CC2)cc1 19227776 JOPFWJSPZRWPMU-QFIPXVFZSA-N 425.573 3.499 10 50 IGCA COc1cccc([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1O 2747249 CXXHUUBKQUPWIS-NRFANRHFSA-N 433.420 3.041 10 50 IGCA CCOC(=O)COc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC 13914352 RYWTZBUVCUSIPZ-ZDLGFXPLSA-N 438.436 3.141 10 50 IGCA CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)C1 444177363 VIMBUPZYHNGWHF-LJQANCHMSA-N 446.599 3.352 10 50 IGCA CC1=NN(c2ccccc2)C(=O)C1=Cc1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O 2083176127 NIIDHAAIESSRKR-CYBMUJFWSA-N 435.552 3.150 10 50 IGCA Nc1ccc(Cn2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc3sccc32)cc1 2325899719 STOQQKMGJXNLMQ-UHFFFAOYSA-N 426.523 3.233 10 50 IGCA COc1ccc2c3c(n(-c4cccc(C(N)=O)c4)c(=O)c2c1OC)-c1ccccc1C3=O 824764626 SORSTGPVOCIRJH-UHFFFAOYSA-N 426.428 3.318 10 50 IGCA biogenic O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCC(=O)N(CCCc2ccccc2)C1 12436377 FTZBRMLNNWWPNY-QHCPKHFHSA-N 435.568 3.011 10 50 IGCA O=C(NCc1ccc(N2CCOCC2)cc1)c1cc2n(n1)C[C@@H](c1ccc(F)cc1)OC2 263617199 MRBMKNXUGGDHQM-QHCPKHFHSA-N 436.487 3.060 10 50 IGCA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(N(C)C)cc2)c(OC)c1 1162290 MHYCVYBHOZEESS-FQEVSTJZSA-N 426.542 3.201 10 50 IGCA COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OCC(C)C 16266771 YYQCSCJISQTIEF-ODLFYWEKSA-N 443.525 3.184 10 50 IGCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1 9264424 UWBWOZGVDHPVJF-UYRXBGFRSA-N 432.392 3.061 10 50 IGCA COC(=O)Cn1cc(/C=C2\C(=O)N=C(O)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 15768768 RNKGTSWPAGDGII-YBFXNURJSA-N 431.448 3.302 10 50 IGCA CCCCOc1c(Br)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC 2818129 ATCNMDZAIGPISY-UHFFFAOYSA-N 425.279 3.070 10 50 IGCA Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)C2=O)c1 6768141 XRIHBIVNTBDFKX-NSIKDUERSA-N 443.253 3.461 10 50 IGCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCCC4)o3)C(=O)NC2=S)cc1 1176868 FXWDYWRYJZXMGR-NBVRZTHBSA-N 425.510 3.500 10 50 IGCA CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CCC[C@H](c3nnc4n3CCC4)C2)C1 444177362 VIMBUPZYHNGWHF-IBGZPJMESA-N 446.599 3.352 10 50 IGCA COc1ccc(N2CCN(CC3=CC(C)(C)N4C(=O)C(=O)c5cc(F)cc3c54)CC2)cc1 253495693 NWQQYULZTGZCBL-UHFFFAOYSA-N 435.499 3.361 10 50 IGCA C[C@@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(N2CCOCC2)cc1 780478134 LXPHNTXQLGISKO-ZHRRBRCNSA-N 436.512 3.061 10 50 IGCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccc(Cl)c(C)c1 2977690 GTKFWPGQZBPARV-UHFFFAOYSA-N 444.871 3.254 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N4CCOCC4)c4ccccc34)[C@@H]21 1772500461 FGKKHSVXKDKPHD-RUZDIDTESA-N 444.535 3.037 10 50 IGCA COc1cc(N2C(=O)/C(=C\c3c[nH]c4ccccc34)C(=O)NC2=S)cc(OC)c1OC 4471011 KVYPKMJYOPPDAH-NVNXTCNLSA-N 437.477 3.025 10 50 IGCA CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1 15769737 XJSHRCGHDIUERT-NTEUORMPSA-N 430.844 3.422 10 50 IGCA C[C@@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)N1C[C@@H](C)OC2(CCOCC2)C1 790371948 QWDSWAMKYBOYNC-SJORKVTESA-N 448.519 3.059 10 50 IGCA CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 15745930 ABNSLCWDGKISQQ-UDWIEESQSA-N 445.475 3.488 10 50 IGCA COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)o2)cc1 16212640 XGNVNSLQWQABCB-CPNJWEJPSA-N 430.416 3.395 10 50 IGCA CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1C 2665885 KSUZNOUCCIJRPY-UHFFFAOYSA-N 430.464 3.386 10 50 IGCA COc1cc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc(OC)c1OC 1210998 UEMMUUKWRMJZHM-BOPFTXTBSA-N 444.534 3.188 10 50 IGCA COc1cccc(CN2CCC(c3nnc(SCCN4CCCCC4)n3C)CC2)c1O 14996110 VQKDSKRVZCUUIS-UHFFFAOYSA-N 445.633 3.487 10 50 IGCA CCOC(=O)COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O 1160728 NXHITXBJDVBEIN-YBEGLDIGSA-N 442.855 3.257 10 50 IGCA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(C)s3)C2=O)cc1 1792677 DGWIBYCJNJZAEP-UVTDQMKNSA-N 434.568 3.475 10 50 IGCA COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1ccccc1C 2945090 LIYRCAJHMWBHHS-UHFFFAOYSA-N 446.912 3.029 10 50 IGCA COc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc([N+](=O)[O-])c1O 1777278 YRIIEBJDRSMHQP-AUWJEWJLSA-N 432.435 3.413 10 50 IGCA Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=N)N4N=CSC4=NC3=O)cc2)cc1 22478506 JPUVWKRJSOLAQR-OQQFSFHQSA-N 426.479 3.012 10 50 IGCA COCCCN(C(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C)C1CCN(C)CC1 2325736617 MEAHQBCQHVWYML-UHFFFAOYSA-N 441.572 3.438 10 50 IGCA COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c([N+](=O)[O-])cc1OC 16671495 IHQNWVQTFNKNTK-VZUCSPMQSA-N 438.223 3.380 10 50 IGCA O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 1186699 PYCNWSIXOUYYTH-RVDMUPIBSA-N 430.258 3.309 10 50 IGCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1cc(C)cc(C)c1 2977242 MDDWRDAQOHTMGK-UHFFFAOYSA-N 440.521 3.074 10 50 IGCA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)cc(Br)c1O 15636415 WSRAIPDADAGXET-NSHDSACASA-N 434.084 3.108 10 50 IGCA COc1cccc(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1O 67868360 DUJJTAUYPXTYLN-FQEVSTJZSA-N 438.572 3.137 10 50 IGCA O=C1[C@@H]2[C@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1C1CCCC1 96850548 LVHHDVYHEGHVMY-UFYCRDLUSA-N 433.435 3.259 10 50 IGCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C 2977393 YDJCSMMWTZAXLH-UHFFFAOYSA-N 444.871 3.173 10 50 IGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)c(OC)c1 15799862 NEJMICROVHGTNU-NTUHNPAUSA-N 446.843 3.041 10 50 IGCA O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1ccc(F)cc1 1193367 NWLSBDXSNANCFI-UHFFFAOYSA-N 435.274 3.082 10 50 IGCA CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O 8451344 GYWLRINBUYILCT-QGMBQPNBSA-N 428.466 3.422 10 50 IGCA COC(=O)C[C@@H](c1ccsc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414343 UHKRTBPTDCPDNP-INIZCTEOSA-N 429.494 3.273 10 50 IGCA CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OC(C)C 1146898 WWMPOYMGBTXGHJ-UHFFFAOYSA-N 441.347 3.234 10 50 IGCA CCOc1ccc(C(=O)O)cc1/C=C1/C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)N=C1O 15799847 XJWOXDUPNULLBT-OQLLNIDSSA-N 425.353 3.198 10 50 IGCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1cc(C)ccc1C 22229105 FFFUCOYTYVBDGR-UHFFFAOYSA-N 440.521 3.074 10 50 IGCA COc1cccc(N2C(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C(O)=NC2=S)c1 2820540 VGZZJVJZTWQBMZ-WLRTZDKTSA-N 427.394 3.004 10 50 IGCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4csc(SC)n4)C3)CC2)cc1 20907649 LXCWBTWWYMWAQB-KRWDZBQOSA-N 432.615 3.300 10 50 IGCA CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S 16713650 LAJNRDOXYSLOJI-LKKYZFDUSA-N 432.571 3.061 10 50 IGCA COc1cccc(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1O 67868358 DUJJTAUYPXTYLN-HXUWFJFHSA-N 438.572 3.137 10 50 IGCA CCC[C@@]1(C2CCN(Cc3ccc(N(C)C)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11790639 JBUQWQLXYISWNA-DHLKQENFSA-N 442.604 3.234 10 50 IGCA COc1ccc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 1186295 LTPFZMJFGPRXCP-XNTDXEJSSA-N 447.310 3.298 10 50 IGCA CCCCN1C(=O)/C(=C/c2c(NCCCOC)nc3ccccn3c2=O)SC1=S 2237571 RSHXSUOUSMJXNW-SQFISAMPSA-N 432.571 3.144 10 50 IGCA COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=S)N=C2O)cc1OC 1201633 VMQOJKSDXGQCDT-OQLLNIDSSA-N 444.440 3.058 10 50 IGCA COc1ccc(N2CCN([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)CC2)cc1 8432703 GGAYMMPUDMQRQN-IBGZPJMESA-N 433.430 3.168 10 50 IGCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)c1O 13896219 FMBBWTNLVMUDTR-JYRVWZFOSA-N 431.242 3.220 10 50 IGCA CCOc1cccc(CN2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1O 22241794 QHIKXTFLIXUKTJ-UHFFFAOYSA-N 437.584 3.347 10 50 IGCA Cc1ccc(F)c(S(=O)(=O)Nc2cccc(N(CC(N)=O)Cc3ccccc3)c2)c1 170617481 JUVUJULIZPRISC-UHFFFAOYSA-N 427.501 3.427 10 50 IGCA CN(C)c1ccc(/C=C2/SC(N3CCN(c4ccccc4[N+](=O)[O-])CC3)=NC2=O)cc1 8818234 XASLHFKCLFRVRU-HMMYKYKNSA-N 437.525 3.453 10 50 IGCA C[C@H]1CN([C@H](C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)CC2(CCOCC2)O1 790371940 QWDSWAMKYBOYNC-DLBZAZTESA-N 448.519 3.059 10 50 IGCA Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(I)o3)C2=O)c1C 1211097 XVZPHACEBZYPRM-XYOKQWHBSA-N 436.205 3.167 10 50 IGCA O=S(=O)(Nc1cccc(Cn2cc(Br)cn2)c1)c1cccc2nonc12 17098732 KGDKLLYAKSVTPF-UHFFFAOYSA-N 434.275 3.031 10 50 IGCA CC1=NN(c2ccccc2)C(=O)/C1=C/c1sc(=S)n([C@H]2CCS(=O)(=O)C2)c1O 334158971 NIIDHAAIESSRKR-FYQHACEVSA-N 435.552 3.150 10 50 IGCA COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\NCc2ccncc2)cc1 100861113 ZCJBOCCWJCTATH-QNGOZBTKSA-N 429.436 3.423 10 50 IGCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C2=O)cc1 1195303 ORWDCTCOIRJZTL-XNTDXEJSSA-N 428.286 3.490 10 50 IGCA O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 9189855 YCODSNVKIMQNTO-CYBMUJFWSA-N 428.828 3.066 10 50 IGCA O=S(=O)(NCc1ccc(N2CCOCC2)cc1)c1cnc(-c2ccc(F)cc2)s1 2325878926 APUQOPPQMIUZBO-UHFFFAOYSA-N 433.530 3.264 10 50 IGCA COc1cccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1OC 1186752 OCOVOBYLKLZKRA-NTEUORMPSA-N 431.242 3.133 10 50 IGCA Cc1nn(-c2ccccc2)c(O)c1/C=C1/C(=O)NN(c2ccc(Br)cc2)C1=O 13633983 ARCCMIBPDOTEGX-BOPFTXTBSA-N 439.269 3.110 10 50 IGCA O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1c[nH]c2ccc(Br)cc12 16264737 NVGDGBPHTVYOLH-NSIKDUERSA-N 430.283 3.350 10 50 IGCA CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S 1818810 XAQGDQTUSLGCHJ-MSUUIHNZSA-N 427.482 3.012 10 50 IGCA COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=S)N(c2cc(C)cc(C)c2)C1=O 1146571 YQSGGMFIXOWMTI-CXUHLZMHSA-N 426.494 3.161 10 50 IGCA O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C(=O)N1 1191930 WSVSYISTWYQOFL-UHFFFAOYSA-N 437.253 3.051 10 50 IGCA Cc1cc(C(=O)NC[C@@H]2CCC3(CCN(Cc4cc(Cl)ccc4O)CC3)O2)n(C)n1 14880308 GZSKSZJRMXMUQI-SFHVURJKSA-N 432.952 3.031 10 50 IGCA CC(C)CN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S 8779028 SVVFDFDHZWWONH-FBKCMUNRSA-N 444.582 3.143 10 50 IGCA Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 9311526 IDDHPNOPPZEKHB-UHFFFAOYSA-N 431.901 3.044 10 50 IGCA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)c(O)c2)C(=O)N1c1ccc([N+](=O)[O-])cc1 137920503 VDEZKUQXZXNLAT-PCCBWWKXSA-N 447.403 3.057 10 50 IGCA CCCCN1C(=O)NC(=O)C(=Cc2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O 2049251960 OXNILVZGXRXCIQ-UHFFFAOYSA-N 449.507 3.062 10 50 IGCA biogenic COc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(F)cc1 2988107 LQKAMKXDULVYMA-OQLLNIDSSA-N 425.484 3.091 10 50 IGCA CS(=O)(=O)Oc1ccc(/C=C2/C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)cc1 16156247 NRIWEOXJUNHZBU-GQECEEOXSA-N 432.527 3.224 10 50 IGCA CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)OC)C3=O)c2C)cc1 1136989 OGYUPEKKLGWONP-WOJGMQOQSA-N 442.493 3.480 10 50 IGCA O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 13186678 ORUAWVDHVLQKIB-ZDUSSCGKSA-N 428.828 3.066 10 50 IGCA COc1cccc(N2C(=O)/C(=C/c3c(OC)cc(OC)cc3OC)C(O)=NC2=S)c1 1300636 FZONNPKTYLZXFF-LFIBNONCSA-N 428.466 3.393 10 50 IGCA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O 2303955 NVUNNDVJXHPICL-VQCBNXJZSA-N 444.582 3.205 10 50 IGCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N4CCOCC4)c4ccccc34)[C@H]21 1775970862 FGKKHSVXKDKPHD-VWLOTQADSA-N 444.535 3.037 10 50 IGCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cnn(-c2ccccc2)c1 1181431 DONRYSKEHSFSCB-LICLKQGHSA-N 437.253 3.301 10 50 IGCA COc1ccc(N2CCN(CN3C(=O)C(=O)c4c3ccc(C)c4Br)CC2)cc1 12462652 SVEXAOPOPHWDJQ-UHFFFAOYSA-N 444.329 3.075 10 50 IGCA CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(O)c1 13774050 WNACDFXHAPCNNI-UYRXBGFRSA-N 425.460 3.082 10 50 IGCA CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 100147534 OYACSVJNILASJR-WQRHYEAKSA-N 441.399 3.335 10 50 IGCA O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 2049325008 BPYSPHOCVLMALG-FQEVSTJZSA-N 439.585 3.131 10 50 IGCA CN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccc(N3CCCC3)cc1)CC2 14536283 ORJGSPXKIBHVMN-UHFFFAOYSA-N 433.556 3.111 10 50 IGCA COc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC 1083089 JXOOOWUEHUERNI-MDWZMJQESA-N 447.310 3.298 10 50 IGCA COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(C(=O)O)cc1OC 9043651 IKNGQRLZJPHVHO-UHFFFAOYSA-N 440.452 3.296 10 50 IGCA CN(C)c1ccc(C=C(c2nnnn2-c2ccccc2)c2nnnn2-c2ccccc2)cc1 8690058 GWPVLAMALAXBBS-UHFFFAOYSA-N 435.495 3.293 10 50 IGCA Cc1cc(C(=O)NCc2nc([C@H]3COCCN3C)n[nH]2)c(C)n1-c1ccc(C(C)C)cc1 2325879671 CSGUQTBOTQJBPD-OAQYLSRUSA-N 436.560 3.269 10 50 IGCA COc1ccc(Br)cc1/C=C1/C(=O)N=C(O)N(Cc2ccc(F)cc2)C1=O 17124246 TZQKWHXWJUYKKX-DHDCSXOGSA-N 433.233 3.463 10 50 IGCA COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1 16116049 LXVYKLKRKADVEG-RVDMUPIBSA-N 445.522 3.390 10 50 IGCA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)cc(Br)c1O 15636412 WSRAIPDADAGXET-LLVKDONJSA-N 434.084 3.108 10 50 IGCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3C[C@@H](C)C[C@H](C)C3)nc12 26458768 SZOJRRCUUWFJAR-PZBCOFIESA-N 428.583 3.316 10 50 IGCA CSc1nnc2c(n1)O[C@H](c1cc([N+](=O)[O-])ccc1O)N(C(C)=O)c1ccccc1-2 12379459 DKHREBRNMGRAAD-GOSISDBHSA-N 425.426 3.318 10 50 IGCA COC(=O)C[C@H](c1ccsc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253414131 WOOHCFATNWIMPY-MRXNPFEDSA-N 429.494 3.273 10 50 IGCA biogenic CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccccc1O)CC2 12161077 UDJWXWCLDGKZBN-PKTZIBPZSA-N 426.582 3.475 10 50 IGCA O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 101101988 PJUHGQBHTGXSOL-BDTNDASRSA-N 437.451 3.377 10 50 IGCA O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)SC(=S)N1NS(=O)(=O)c1ccccc1 16662268 DSLDKROUCWQXEL-RFEFPKJKSA-N 447.519 3.246 10 50 IGCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(OC)c1 1203904 UEXNFUUNSUZXAX-OQLLNIDSSA-N 431.242 3.133 10 50 IGCA O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc(F)cc2)c(Br)c1 1206926 LNYRDFTZDDJYOA-UHFFFAOYSA-N 435.274 3.082 10 50 IGCA CCOC(=O)c1ccc(CNC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)o1 12411132 GNRGLGOMAYTVGJ-UHFFFAOYSA-N 448.387 3.070 10 50 IGCA CCN1CCN(c2ccc(CNC(=O)C(=O)Nc3cc(C)cc4cccnc34)cc2F)CC1 2325719599 IZLHNHCTRDSOGF-UHFFFAOYSA-N 449.530 3.079 10 50 IGCA CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)C1=O 2726766 PFZZOXMIFHCHOO-NTEUORMPSA-N 428.828 3.032 10 50 IGCA CCCOC(=O)CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S 8757384 SXOLTQDXNFMJMX-RVDMUPIBSA-N 425.528 3.257 10 50 IGCA O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1C1CCCC1 18181204 LVHHDVYHEGHVMY-SLFFLAALSA-N 433.435 3.259 10 50 IGCA CCOc1ccc(CN2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1CO 19770451 GUIQUEODZGTAER-DEOSSOPVSA-N 439.600 3.373 10 50 IGCA CCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3ccc(C)cn3c2=O)SC1=S 15229576 GQQOGNMSBNOBKK-OQLLNIDSSA-N 426.523 3.429 10 50 IGCA C[C@@H]1CCCN(c2ccc(CNC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2Cl)C1 241923271 UEMDYZCVVMMSEQ-KBAYOESNSA-N 429.948 3.144 10 50 IGCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 2977498 MYXLALWVMHDPIH-UHFFFAOYSA-N 444.871 3.173 10 50 IGCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1c(C)cccc1C 2978010 WPBAGYLBROLRAO-UHFFFAOYSA-N 440.521 3.074 10 50 IGCA CCc1ccccc1N1C(=O)/C(=C/c2cn(CC(=O)OC)c3ccccc23)C(=O)N=C1O 8739585 LJMXGPXVUYJHSB-LDADJPATSA-N 431.448 3.248 10 50 IGCA CN1C(=O)NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 6574808 JBUFGSCNCNECNP-DHDCSXOGSA-N 433.233 3.259 10 50 IGCA CCCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 27017710 RYCQEUKYQJPEJK-HNDQUVLASA-N 444.582 3.205 10 50 IGCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NC[C@H]3CCCO3)nc12 1293571 IGDDKZMNWISHJU-KWZJRMENSA-N 444.582 3.203 10 50 IGCA O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(O)c(C(=O)O)c1 1825643 LBLMAQXNQCNDRL-NTEUORMPSA-N 434.520 3.382 10 50 IGCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)cc1 2903963 OYMCNKQDRIPCQD-AWNIVKPZSA-N 449.246 3.432 10 50 IGCA O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1 12436376 FTZBRMLNNWWPNY-HSZRJFAPSA-N 435.568 3.011 10 50 IGCA COc1ccc(N2CCN(C(=O)CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 8433188 BHOIERWRPZKCAG-UHFFFAOYSA-N 443.503 3.183 10 50 IGCA CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C1=O 6378717 HJPZKXGVGBGHLR-WOJGMQOQSA-N 442.493 3.480 10 50 IGCA Cc1nnc(NC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)s1 888103819 AZZQTWATFHVOOU-UHFFFAOYSA-N 442.504 3.373 10 50 IGCA O=C1NC(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(Br)cc2)C(=O)N1 2970416 ZYHBTTDHYORUOI-UHFFFAOYSA-N 435.661 3.431 10 50 IGCA CCOC(=O)c1ccc(N/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)cc1 2832806 DQCDBYODCMICOQ-LFIBNONCSA-N 427.844 3.091 10 50 IGCA CCC[C@]1(C2CCN(Cc3ccc(N(C)C)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11790640 JBUQWQLXYISWNA-WIOPSUGQSA-N 442.604 3.234 10 50 IGCA COC(=O)c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 978009 BHZADHAJUMKNKJ-BQGMYUGNSA-N 427.503 3.370 10 50 IGCA COc1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)cc1 13688586 YOSNBZWZDRAEPE-IBGZPJMESA-N 433.430 3.168 10 50 IGCA CCOC(=O)CN(C)C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 15066915 LEBBQPSKNQZDML-UHFFFAOYSA-N 449.548 3.090 10 50 IGCA Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\NC[C@@]3(C)C[C@H](O)CC(C)(C)C3)C2=O)c(C)c1 100729988 PDEHXAAANCOGQN-CUWUOEHCSA-N 427.545 3.245 10 50 IGCA COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C/NCc2ccccn2)cc1 101346891 RHONOFAYORYRJN-RCCKNPSSSA-N 429.436 3.423 10 50 IGCA CCOC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 16212616 CUYIRGVJFPUJHZ-MOSHPQCFSA-N 445.475 3.433 10 50 IGCA CCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S 1166240 VZNXFPDFDJYMKS-GDNBJRDFSA-N 426.523 3.429 10 50 IGCA CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S 1815901 USHIMFBSHYHLGC-ZCXUNETKSA-N 441.509 3.402 10 50 IGCA CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)NCc1ccc2c(c1)CCCN2C 814673106 NBVNYODQSFBRFC-SANMLTNESA-N 446.551 3.074 10 50 IGCA O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)N1CCCN(c2ccccc2)CC1 170645480 YUZAEUPJJCSALF-UHFFFAOYSA-N 426.536 3.209 10 50 IGCA CCN1C(=O)/C(=C/c2cn(CCOc3ccc(OC)cc3)c3ccccc23)C(=O)NC1=S 2830552 JHSJVVFLYOZRRN-XSFVSMFZSA-N 449.532 3.376 10 50 IGCA CN(C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1)[C@H]1CCOC1 12246700 OPWZMBSXVMVMJD-NRFANRHFSA-N 433.549 3.316 10 50 IGCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1nncs1 888103855 FEGBGGXDKNMSMW-UHFFFAOYSA-N 428.477 3.065 10 50 IGCA Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 1130181 SKDMUFFFHYSVIO-CPNJWEJPSA-N 441.940 3.316 10 50 IGCA COC(=O)c1ccc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 27533923 BHZADHAJUMKNKJ-WLSWZUKCSA-N 427.503 3.370 10 50 IGCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1cccc2ccccc12 1219804 LOKBMESXRNOSRO-UHFFFAOYSA-N 430.416 3.207 10 50 IGCA O=C(NCc1ccc(N2CCOCC2)cc1)c1cc(COc2cncc(Cl)c2)on1 12304627 NIEXTDJSWDAFAC-UHFFFAOYSA-N 428.876 3.069 10 50 IGCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCc1ccccn1 888104056 XWPKFEGYKXWQHU-UHFFFAOYSA-N 449.514 3.328 10 50 IGCA