smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1nnsc1-c1onc(C)c1-c1nc(-c2ccc([N+](=O)[O-])s2)no1 12369719 FMZLTJDYICCJJJ-UHFFFAOYSA-N 376.379 3.497 5 30 GGBC CCOC(=O)[C@@H](C)N(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1 82170006 WHFQMWWYMCNLAW-CQSZACIVSA-N 392.433 3.050 5 30 GGBC O=C(OCCS[C@@H]1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21)c1ccccc1 3129120 GSXUOMAPDPSICZ-OAHLLOKOSA-N 393.442 3.013 5 30 GGBC Cc1cc(C)c(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1C 20405980 JXVDYDAVIBUJCC-UHFFFAOYSA-N 385.493 3.434 5 30 GGBC CCOC(=O)[C@@H](C(C)=O)c1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12 1036805 HYOKDSCVJXQYSE-KRWDZBQOSA-N 394.383 3.135 5 30 GGBC O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1 4307338 CHOZBHRLLLLESX-UHFFFAOYSA-N 376.416 3.348 5 30 GGBC O=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1 19834479 DOMPCLBHCVUSMH-UHFFFAOYSA-N 377.351 3.012 5 30 GGBC CC(C)(C)c1ccc(NC(=O)NC[C@H](O)COc2ccc([N+](=O)[O-])cc2)cc1 1033885 RCLOWKHWFMEMNL-KRWDZBQOSA-N 387.436 3.454 5 30 GGBC COC(=O)[C@@H]1C[C@]23C(=O)[C@@H]4C[C@@H]5[C@@]2(C)[C@H](CCC2=C3[C@@H]1CC2)C[N@+]5([O-])C[C@H]4C 252584865 DLTJWHRTAHFESH-GLWRACKOSA-N 385.504 3.224 5 30 GGBC COc1ccc([N+](=O)[O-])cc1-c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1 1037730 ZWZVRBJXLIIOIO-UHFFFAOYSA-N 393.808 3.357 5 30 GGBC Cn1c(=O)c2c(-c3ccc([N+](=O)[O-])cc3)c(NC3CCCCC3)oc2n(C)c1=O 90367408 GSGPDASAFRGRDO-UHFFFAOYSA-N 398.419 3.150 5 30 GGBC O=C(NN1CCOCC1)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 1047333 NMFYFUAEKJWAEZ-UHFFFAOYSA-N 377.784 3.018 5 30 GGBC O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1 1036305 UFTMNAZRANYLJD-UHFFFAOYSA-N 398.824 3.061 5 30 GGBC Cc1cc(C)c(-n2nnnc2SCC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 1029984 WIELSLKGBMQEEL-UHFFFAOYSA-N 383.433 3.471 5 30 GGBC O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1 4307375 CMZXLBSXKSOFGY-UHFFFAOYSA-N 394.406 3.487 5 30 GGBC CC(C)(C)c1ccc(NC(=O)NC[C@@H](O)COc2ccc([N+](=O)[O-])cc2)cc1 1033886 RCLOWKHWFMEMNL-QGZVFWFLSA-N 387.436 3.454 5 30 GGBC CCOC(=O)CC1(C[N+](=O)[O-])CCC(NC(=O)OCc2ccccc2)CC1 888084748 LELOXILPCHVDBL-UHFFFAOYSA-N 378.425 3.072 5 30 GGBC O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1 4307345 NRBUVNHPBHQYFE-UHFFFAOYSA-N 394.406 3.487 5 30 GGBC CCOC(=O)[C@H](C(C)=O)c1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12 1036804 HYOKDSCVJXQYSE-QGZVFWFLSA-N 394.383 3.135 5 30 GGBC COc1c(Br)c(Br)nc(Br)c1[N+](=O)[O-] 35569865 ZZTYRHRFWFOHQH-UHFFFAOYSA-N 390.813 3.286 5 30 GGBC CCOC(=O)[C@@H](C)N(c1ccccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 536554691 RGGQNDZNZRZEPE-CQSZACIVSA-N 392.433 3.050 5 30 GGBC COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)C(=O)C(=O)N3C 14677229 LXPLOLZBVGECDJ-UHFFFAOYSA-N 381.384 3.187 5 30 GGBC biogenic COc1ccc(C(=O)OCCSc2ccc([N+](=O)[O-])c3nonc23)cc1 3467149 BCMNDLFXHIDWAI-UHFFFAOYSA-N 375.362 3.089 5 30 GGBC O=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccc(F)cc1 1036074 NAHCSNQACRQWGB-UHFFFAOYSA-N 377.327 3.022 5 30 GGBC Cc1c(Cl)cccc1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 13656606 AEKBECLJCVWPPN-UHFFFAOYSA-N 391.884 3.471 5 30 GGBC O=C(OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])o1 4300264 UATPPQJDVSILEB-UHFFFAOYSA-N 389.242 3.384 5 30 GGBC O=[N+]([O-])c1cc(Br)cnc1Sc1nnc(O)n1-c1ccccc1 4366146 OFMMXRQTNOWFHU-UHFFFAOYSA-N 394.210 3.190 5 30 GGBC O=[N+]([O-])c1cc(Br)c(NC[C@@H](O)COCc2ccccc2)cc1F 504439934 LJAHPSMJKVOOLY-GFCCVEGCSA-N 399.216 3.486 5 30 GGBC O=C(c1c(Cl)cccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 20413301 NWHORJTVCWHURH-UHFFFAOYSA-N 381.219 3.259 5 30 GGBC N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 114635655 HZLUKSBSPQYTCY-PMACEKPBSA-N 397.456 3.314 5 30 GGBC Cn1c(Sc2ncc(Br)cc2[N+](=O)[O-])nnc1C(F)(F)F 4366137 SBODIWYGZWMUJQ-UHFFFAOYSA-N 384.137 3.051 5 30 GGBC CCOC(=O)c1cnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc1N 1037993 OOCGEMVJVTUJDP-UHFFFAOYSA-N 388.327 3.314 5 30 GGBC CN(C(=O)Cc1cccc([N+](=O)[O-])c1)[C@H]1c2ccccc2C[C@@H]1N1CCCC1 607401 ZSDAQBWGAOKTSI-UNMCSNQZSA-N 379.460 3.358 5 30 GGBC in-man Cc1cccc(Cl)c1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 13656604 PULBWFQOOBETTG-UHFFFAOYSA-N 391.884 3.471 5 30 GGBC COc1ccc(Oc2ccc([N+](=O)[O-])cc2C2=N/C(=C/N(C)C)C(=O)O2)cc1 1046939 YTEVNYSQVFBPFH-LFIBNONCSA-N 383.360 3.102 5 30 GGBC O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2C(=O)N1CCCCC1 3128822 PNFLSFMNAFQRCN-UHFFFAOYSA-N 381.344 3.341 5 30 GGBC O=[N+]([O-])c1cccnc1N1CCCN(C(=S)Nc2ccc(F)cc2F)CC1 20405985 KACFBOKXGMAJPB-UHFFFAOYSA-N 393.419 3.177 5 30 GGBC C[C@@H](CCCc1cccnc1)NC(=O)c1ccc2nc3cccc(=O)c-3cn2c1 33903208 XGWLCZMAVDFGQE-INIZCTEOSA-N 386.455 3.336 5 30 GGBC COC(=O)[C@@H]1C[C@]23C(=O)[C@@H]4C[C@@H]5[C@@]2(C)[C@H](CCC2=C3[C@@H]1CC2)C[N@@+]5([O-])C[C@H]4C 252584864 DLTJWHRTAHFESH-CANGJGACSA-N 385.504 3.224 5 30 GGBC COc1ccc([N+](=O)[O-])c(OC)c1C(=O)Nc1ccccc1C(=O)NCC1CC1 1042618 OKVZZRMHBDAXOL-UHFFFAOYSA-N 399.403 3.004 5 30 GGBC COc1cc(O)c2c(=O)c3c(OC)cc4c(c3oc2c1OC)[C@H]1C=CO[C@@H]1O4 14715698 RSPJLZQIZABVSE-ZPWHCFADSA-N 384.340 3.024 5 30 GGBC endogenous,in-man O=C(Nc1ccccc1)c1ccc(I)c([N+](=O)[O-])c1O 201076740 ZGGCGKBMLQVABC-UHFFFAOYSA-N 384.129 3.157 5 30 GGBC O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(c2ncccc2C(F)(F)F)CC1 20224018 AHRNOSUXKVKBJO-UHFFFAOYSA-N 395.341 3.363 5 30 GGBC Cn1cnc([N+](=O)[O-])c1N1CCN(C(c2ccccc2)c2ccccc2)CC1 19834807 VIBCTSRTAAHZQU-UHFFFAOYSA-N 377.448 3.240 5 30 GGBC O=C(OCCS[C@H]1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21)c1ccccc1 3129119 GSXUOMAPDPSICZ-HNNXBMFYSA-N 393.442 3.013 5 30 GGBC O=C1c2ccccc2C(=O)N1CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 4336313 NKNKJTQNMPSEMM-UHFFFAOYSA-N 379.294 3.322 5 30 GGBC Cc1noc(C)c1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 6977472 LJTICHFRUOMKSZ-UHFFFAOYSA-N 398.341 3.181 5 30 GGBC O=C(Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1)c1cccc([N+](=O)[O-])c1 1044815 ACCAOCVSYAMVFA-UHFFFAOYSA-N 378.175 3.438 5 30 GGBC COc1cc(O)c2c(=O)c3c(OC)cc4c(c3oc2c1OC)[C@@H]1C=CO[C@@H]1O4 14715702 RSPJLZQIZABVSE-FFVOIRBGSA-N 384.340 3.024 5 30 GGBC endogenous,in-man C[C@H](CCCc1cccnc1)NC(=O)c1ccc2nc3cccc(=O)c-3cn2c1 33903210 XGWLCZMAVDFGQE-MRXNPFEDSA-N 386.455 3.336 5 30 GGBC COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cc(C)cc1C 1023879 CDAWEBAYONAYLL-UHFFFAOYSA-N 387.392 3.499 5 30 GGBC CCOC(=O)c1c(NC(=O)c2c(C)noc2C)c2cc([N+](=O)[O-])ccc2n1C 4307622 XWHFWALMPDCIJW-UHFFFAOYSA-N 386.364 3.120 5 30 GGBC O=C(Nc1ccccc1Cl)N1CCCN(c2ncccc2[N+](=O)[O-])CC1 20405961 UAKXJQYWDGYZCB-UHFFFAOYSA-N 375.816 3.387 5 30 GGBC O=C(c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)N1CCCCC1 36047441 PRWSSXWBDCTTKZ-UHFFFAOYSA-N 377.404 3.469 5 30 GGBC O=C(NC(=O)c1ccccc1Cl)Nc1cc2cc([N+](=O)[O-])ccc2oc1=O 1036373 RABZALFZCNPYDE-UHFFFAOYSA-N 387.735 3.317 5 30 GGBC Cc1nc([N+](=O)[O-])cn1CCc1noc(-c2ccc(OC(F)(F)F)cc2)n1 1029951 MCBIMTLZTVUXON-UHFFFAOYSA-N 383.286 3.291 5 30 GGBC COc1ccccc1C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1044014 ORCPFNIIIOIGIB-UHFFFAOYSA-N 376.434 3.172 5 30 GGBC