smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1=CC(C)=[N+]2C1=C(c1ccc([N+](=O)[O-])cc1)c1c(C)cc(C)n1[B-]2(F)F 197998361 KLOBFISWMKJVIP-UHFFFAOYSA-N 369.180 4.442 5 30 FIBC in-vitro C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)N[C@]1(c3ccccc3)C[C@H]3CC[C@H]1C3)C2 256000870 SCEGKSLMGPMYDO-WGLQCKHLSA-O 369.529 4.198 5 30 FIBC O=C1O[C@H](C(=CNc2ccc(Cl)cc2Cl)[N+](=O)[O-])c2ccccc21 2265279404 UEPIEZULJUUGTH-HNNXBMFYSA-N 365.172 4.435 5 30 FIBC O=C(NC(=S)Nc1c(Cl)cccc1Cl)c1cccc([N+](=O)[O-])c1 1028273 BFTVGSOGDKPCME-UHFFFAOYSA-N 370.217 4.028 5 30 FIBC O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1csc(Cc2ccsc2)n1 4365700 AUMFPMOOUPKXNR-UHFFFAOYSA-N 360.420 4.348 5 30 FIBC COc1cc2c(cc1[N+](=O)[O-])C=C[C@]1(O2)N(C)c2ccccc2C1(C)C 5138557 YVXQOVOKDWEDNL-HXUWFJFHSA-N 352.390 4.133 5 30 FIBC O=C(NCc1cc(Cl)ccc1Cl)c1cc2cccc([N+](=O)[O-])c2[nH]1 1040348 YRBIEQWXXMXUMJ-UHFFFAOYSA-N 364.188 4.313 5 30 FIBC CCN(CC)CCn1c(Cc2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc21 2265384862 ZTWHIDCAGRMKTC-UHFFFAOYSA-N 370.428 4.016 5 30 FIBC O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc([N+](=O)[O-])cc1 1024566 KOQYBVAPGWUICY-UHFFFAOYSA-N 361.332 4.100 5 30 FIBC COC(COc1cc(Sc2ccc(Cl)cc2)ccc1[N+](=O)[O-])OC 1044541 WVUKUQWMINIWFI-UHFFFAOYSA-N 369.826 4.397 5 30 FIBC O=C1O[C@@H](C(=CNc2ccc(Cl)cc2Cl)[N+](=O)[O-])c2ccccc21 2265279405 UEPIEZULJUUGTH-OAHLLOKOSA-N 365.172 4.435 5 30 FIBC O=[N+]([O-])c1ccc(Sc2nc(-c3cc(Cl)cc(Cl)c3)n[nH]2)nc1 1047244 NLOGDDFOFJBLQF-UHFFFAOYSA-N 368.205 4.233 5 30 FIBC CSc1cccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)c1 1045122 FNLYUXHJSQSXQS-UHFFFAOYSA-N 364.382 4.271 5 30 FIBC O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccc(Cl)c(Cl)c1 1041623 AAQDYPLUMLTCBE-VGOFMYFVSA-N 363.156 4.246 5 30 FIBC C[n+]1c(/C=C\C=C2C=CN(CCC[N+](C)(C)C)C=C2)sc2ccccc21 95913167 XYXUJYWTWBESCI-UHFFFAOYSA-N 367.562 4.105 5 30 FIBC Cc1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2Cl)c(C)cc1Cl 1047365 LKTLEWYIIWRTSN-UHFFFAOYSA-N 374.245 4.492 5 30 FIBC COc1ccccc1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] 2162635 TVZRVIPIMXLVPJ-UHFFFAOYSA-N 358.228 4.323 5 30 FIBC CCn1nc(C)c([N+](=O)[O-])c1C(=O)Sc1ccc(C(F)(F)F)cc1 1047914 XPJPJMUXTHPJMJ-UHFFFAOYSA-N 359.329 4.071 5 30 FIBC CC(C)(C)SCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] 4306585 PLRQXOUXUURICS-UHFFFAOYSA-N 367.349 4.465 5 30 FIBC O=[N+]([O-])c1ccc(OC[C@@H]2CC(c3ccc(Cl)cc3Cl)=NO2)cc1 1035327 RLXUFHDHVGAMQF-ZDUSSCGKSA-N 367.188 4.474 5 30 FIBC O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1 40571179 XCSYPIZZXNSJAL-UHFFFAOYSA-N 354.797 4.245 5 30 FIBC O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC2CCC(CC2)C1 4299856 IBLWJRSWEWAZJR-UHFFFAOYSA-N 359.304 4.148 5 30 FIBC CCN(CC)CCNc1ccc(C)c2sc3nc(C)cc(C)c3c(=O)c12 5316182 CYJKCTSECWDKKL-UHFFFAOYSA-N 369.534 4.489 5 30 FIBC O=C(OCCc1ccccc1/C=C\[N+](=O)[O-])c1ccc(C(F)(F)F)cc1 4698698 AWBGDNWMAQUTSQ-LUAWRHEFSA-N 365.307 4.352 5 30 FIBC Cc1ccsc1/C=C/c1ccnc(Sc2ncccc2[N+](=O)[O-])n1 4347656 WGUKMAHQMFSGNX-SNAWJCMRSA-N 356.432 4.471 5 30 FIBC CCCC1(c2cccc(OC)c2)CN(CCc2ccc([N+](=O)[O-])cc2)C1 2016492 BUEIYNKOUWLAIH-UHFFFAOYSA-N 354.450 4.200 5 30 FIBC COc1ccc(-c2ccnc(SCc3cccc([N+](=O)[O-])c3)n2)cc1 1040328 QOYNYNJREJQYDL-UHFFFAOYSA-N 353.403 4.353 5 30 FIBC C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)N[C@@]1(c3ccccc3)C[C@H]3CC[C@H]1C3)C2 256000869 SCEGKSLMGPMYDO-FUTZIVEQSA-O 369.529 4.198 5 30 FIBC O=[N+]([O-])c1ccc(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 1038889 WDZHUSSMOUIWQR-UHFFFAOYSA-N 366.609 4.388 5 30 FIBC O=[N+]([O-])c1ccc2oc([C@@H](O)c3ccc(OC(F)(F)F)cc3)cc2c1 1043378 NQQUPBFWAUWTTI-HNNXBMFYSA-N 353.252 4.321 5 30 FIBC O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1 4307089 RRBKFKHGHNYIOK-UHFFFAOYSA-N 351.387 4.393 5 30 FIBC CC(C)(C)c1ccc(-c2nc(Sc3ccc([N+](=O)[O-])cn3)n[nH]2)cc1 12369576 UCLZLQCVBKXRAT-UHFFFAOYSA-N 355.423 4.224 5 30 FIBC O=C(Nc1cc2c(ccc3ccccc32)oc1=O)c1cccc([N+](=O)[O-])c1 42837101 VHHGMLPMDDUWPW-UHFFFAOYSA-N 360.325 4.107 5 30 FIBC CC(C)(C)c1ccc(-c2nc(Sc3ncccc3[N+](=O)[O-])n[nH]2)cc1 12369577 XWFKZJKEUOZWEL-UHFFFAOYSA-N 355.423 4.224 5 30 FIBC O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCc2ccccc2C1 4299794 PJIOGGIFEVIFKS-UHFFFAOYSA-N 367.283 4.085 5 30 FIBC CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-] 2242135289 JMGHGGXIWOGJQO-UHFFFAOYSA-N 362.748 4.473 5 30 FIBC Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)[nH]n1 13146959 IYAZMQXEZOBAMN-UHFFFAOYSA-N 368.393 4.436 5 30 FIBC COc1cc2c(cc1[N+](=O)[O-])C=C[C@@]1(O2)N(C)c2ccccc2C1(C)C 5138561 YVXQOVOKDWEDNL-FQEVSTJZSA-N 352.390 4.133 5 30 FIBC O=c1c2cc(Br)ccc2[nH]c2ccc(Br)cc12 5277685 ALEGIHZSVGKVFN-UHFFFAOYSA-N 353.013 4.206 5 30 FIBC O=c1c(Cl)c(Nc2ccccc2)c(=O)c2sc3ccccc3[nH]c1=2 100486866 DWKLDMUHZDDXTN-UHFFFAOYSA-N 354.818 4.072 5 30 FIBC O=[N+]([O-])c1ccc(OC[C@H]2CC(c3ccc(Cl)cc3Cl)=NO2)cc1 1035326 RLXUFHDHVGAMQF-CYBMUJFWSA-N 367.188 4.474 5 30 FIBC O=[N+]([O-])c1ccc2oc([C@H](O)c3ccc(OC(F)(F)F)cc3)cc2c1 1043379 NQQUPBFWAUWTTI-OAHLLOKOSA-N 353.252 4.321 5 30 FIBC O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1Br 36961430 CRGGQONXAXPKGC-UHFFFAOYSA-N 354.181 4.207 5 30 FIBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ncon2)cc1 1036320 WHLOZFQBYUOCMB-UHFFFAOYSA-N 351.240 4.456 5 30 FIBC CC(C)n1c(Sc2c([N+](=O)[O-])ncn2C)nc2cc(Cl)ccc21 1030584 QHPKUTHCIUCMQW-UHFFFAOYSA-N 351.819 4.064 5 30 FIBC COc1ccc(Nc2ccc([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1 4363809 RARPVPTXIQZEIT-UHFFFAOYSA-N 366.377 4.494 5 30 FIBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(Cl)cc1 1036244 ZNNXTHUWLFOGRX-UHFFFAOYSA-N 365.716 4.100 5 30 FIBC COC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(N(C)C)ccc12 606576314 RZELENUVHIICLJ-UHFFFAOYSA-N 373.408 4.417 5 30 FIBC CC(C)(C)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1046028 OYZRJVNHROOCNE-UHFFFAOYSA-N 357.435 4.019 5 30 FIBC COc1ccc(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 4299782 CAJSGXPBTWWSPF-UHFFFAOYSA-N 370.327 4.285 5 30 FIBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(N2CCOCC2)c1 1042629 HEIVSNYVNULOSZ-UHFFFAOYSA-N 368.311 4.243 5 30 FIBC O=C(c1ccc(OC(F)(F)F)cc1)c1cc2cc([N+](=O)[O-])ccc2o1 1043367 BKUQKERCRRFMLO-UHFFFAOYSA-N 351.236 4.471 5 30 FIBC Cc1ccc([N+](=O)[O-])c(C(=O)N(CCc2ccccn2)c2ccccc2)c1 1033037 JHPRWMHEESPKMX-UHFFFAOYSA-N 361.401 4.188 5 30 FIBC O=C(NCc1ccc(-c2cccs2)s1)c1ccc([N+](=O)[O-])s1 2153922 XGEVGRYFWIIUCT-UHFFFAOYSA-N 350.446 4.376 5 30 FIBC COC(=O)c1cnc(Sc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1 4394892 RKXATQUQNROLBC-UHFFFAOYSA-N 359.190 4.234 5 30 FIBC CCOC(=O)c1sc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)nc1C 40442816 JWLCJIVSGRFHKH-UHFFFAOYSA-N 364.423 4.238 5 30 FIBC CN(C)c1ccc(Nc2cc3nc4ccc(N(C)C)cc4nc3cc2N)cc1 4786911 UEXSLTSNOSBPBX-UHFFFAOYSA-N 372.476 4.241 5 30 FIBC Cc1ccccc1C(=O)Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] 2162751 UHOREVZISWULJN-UHFFFAOYSA-N 370.239 4.049 5 30 FIBC O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(F)cc1 1042607 OXDWYVKBDVYLDM-UHFFFAOYSA-N 374.315 4.484 5 30 FIBC CCOC(=O)CCSc1cc(-n2cccc2)c(Cl)cc1[N+](=O)[O-] 1043363 XNJCLCRYRPJVTH-UHFFFAOYSA-N 354.815 4.084 5 30 FIBC Cc1cccc(C(=O)Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1 2162648 ZFEOCWNUCMXYEK-UHFFFAOYSA-N 370.239 4.049 5 30 FIBC O=C(CSc1ccc(Cl)cc1[N+](=O)[O-])Nc1ccc(F)cc1F 1037933 AUENAYJTFRMSRT-UHFFFAOYSA-N 358.753 4.257 5 30 FIBC