smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C[N@H+]2CCCC23CCN(c2ncc([N+](=O)[O-])c(C4C[NH2+]C4)n2)CC3)cs1 ZINC001164702573 719817018 /nfs/dbraw/zinc/81/70/18/719817018.db2.gz RXTMNNSLRXJTSK-UHFFFAOYSA-N 2 1 429.550 2.472 20 5 IEBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@]2(CC[N@@H+]2Cc2cccc(F)c2)C1 ZINC001164995068 722195059 /nfs/dbraw/zinc/19/50/59/722195059.db2.gz RRFKVZIYKKRYCN-QFIPXVFZSA-N 2 1 441.511 2.178 20 5 IEBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@]2(CC[N@H+]2Cc2cccc(F)c2)C1 ZINC001164995068 722195060 /nfs/dbraw/zinc/19/50/60/722195060.db2.gz RRFKVZIYKKRYCN-QFIPXVFZSA-N 2 1 441.511 2.178 20 5 IEBDMP CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1-n1nc(C[N@H+](C)C(C)C)c2c1C[NH2+]CC2 ZINC001164686235 719605537 /nfs/dbraw/zinc/60/55/37/719605537.db2.gz ZMVXOOBPHMHZAV-UHFFFAOYSA-N 2 1 436.900 2.492 20 5 IEBDMP CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1-n1nc(C[N@@H+](C)C(C)C)c2c1C[NH2+]CC2 ZINC001164686235 719605545 /nfs/dbraw/zinc/60/55/45/719605545.db2.gz ZMVXOOBPHMHZAV-UHFFFAOYSA-N 2 1 436.900 2.492 20 5 IEBDMP C[NH+](C)/C=C\c1cc(N2CC[C@@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ncc1[N+](=O)[O-] ZINC001164831234 720337365 /nfs/dbraw/zinc/33/73/65/720337365.db2.gz YIEKBBZIQKLCHK-SJGBYXOVSA-N 2 1 442.564 2.434 20 5 IEBDMP O=[N+]([O-])c1cnc(N2CCC(F)(F)[C@@]3(CC[N@@H+](Cc4ccccn4)C3)C2)nc1C1C[NH2+]C1 ZINC001164912129 721738523 /nfs/dbraw/zinc/73/85/23/721738523.db2.gz MBCXKCORXWGGJI-HXUWFJFHSA-N 2 1 445.474 2.204 20 5 IEBDMP C[NH+](C)/C=C/c1cc(N2CCCn3cnc(COCC[NH+](C)C)c3C2)ncc1[N+](=O)[O-] ZINC001165004104 722255858 /nfs/dbraw/zinc/25/58/58/722255858.db2.gz NBXUMMGSKVMXSZ-RMKNXTFCSA-N 2 1 429.525 2.207 20 5 IEBDMP C[NH+](C)/C=C/c1cc(N2CC[C@@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ncc1[N+](=O)[O-] ZINC001164831236 720336664 /nfs/dbraw/zinc/33/66/64/720336664.db2.gz YIEKBBZIQKLCHK-VGKNGNLDSA-N 2 1 442.564 2.434 20 5 IEBDMP C[N@H+](Cc1ccco1)Cc1cncc2c1CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001164912300 721766429 /nfs/dbraw/zinc/76/64/29/721766429.db2.gz XUBOPCMYRBDTDA-UHFFFAOYSA-N 2 1 435.488 2.254 20 5 IEBDMP C[N@@H+](Cc1ccco1)Cc1cncc2c1CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001164912300 721766432 /nfs/dbraw/zinc/76/64/32/721766432.db2.gz XUBOPCMYRBDTDA-UHFFFAOYSA-N 2 1 435.488 2.254 20 5 IEBDMP Cc1ccc(C[N@H+]2CCOC3(CCN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)CC3)C2)cc1 ZINC001164940800 721933700 /nfs/dbraw/zinc/93/37/00/721933700.db2.gz FDLYTIRGSWREDZ-UHFFFAOYSA-N 2 1 438.532 2.251 20 5 IEBDMP O=[N+]([O-])c1cnc(N2CCC3(CC2)C[N@H+](Cc2cccs2)CCO3)nc1C1C[NH2+]C1 ZINC001164707362 719910004 /nfs/dbraw/zinc/91/00/04/719910004.db2.gz QLPPTUGRVDVIAW-UHFFFAOYSA-N 2 1 430.534 2.005 20 5 IEBDMP O=[N+]([O-])c1cnc(N2CCC3(CC2)C[N@@H+](Cc2cccs2)CCO3)nc1C1C[NH2+]C1 ZINC001164707362 719910011 /nfs/dbraw/zinc/91/00/11/719910011.db2.gz QLPPTUGRVDVIAW-UHFFFAOYSA-N 2 1 430.534 2.005 20 5 IEBDMP C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164837382 720729870 /nfs/dbraw/zinc/72/98/70/720729870.db2.gz INWNPKLLDKGBQH-IBGZPJMESA-N 2 1 438.532 2.332 20 5 IEBDMP C[NH+](C)/C=C\c1cc(N2CCCn3cnc(COCC[NH+](C)C)c3C2)ncc1[N+](=O)[O-] ZINC001165004105 722256100 /nfs/dbraw/zinc/25/61/00/722256100.db2.gz NBXUMMGSKVMXSZ-TWGQIWQCSA-N 2 1 429.525 2.207 20 5 IEBDMP C[NH+](C)/C=C/c1cc(N2CC[C@@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ncc1[N+](=O)[O-] ZINC001164831233 720335924 /nfs/dbraw/zinc/33/59/24/720335924.db2.gz YIEKBBZIQKLCHK-BJIJGURPSA-N 2 1 442.564 2.434 20 5 IEBDMP C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164837383 720728754 /nfs/dbraw/zinc/72/87/54/720728754.db2.gz INWNPKLLDKGBQH-LJQANCHMSA-N 2 1 438.532 2.332 20 5 IEBDMP C[NH+](C)/C=C\c1cc(N2CC[C@@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)ncc1[N+](=O)[O-] ZINC001164831237 720337156 /nfs/dbraw/zinc/33/71/56/720337156.db2.gz YIEKBBZIQKLCHK-WQODXXIISA-N 2 1 442.564 2.434 20 5 IEBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@@]2(CC[N@@H+]2Cc2cccc(F)c2)C1 ZINC001164995065 722195006 /nfs/dbraw/zinc/19/50/06/722195006.db2.gz RRFKVZIYKKRYCN-JOCHJYFZSA-N 2 1 441.511 2.178 20 5 IEBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@@]2(CC[N@H+]2Cc2cccc(F)c2)C1 ZINC001164995065 722195009 /nfs/dbraw/zinc/19/50/09/722195009.db2.gz RRFKVZIYKKRYCN-JOCHJYFZSA-N 2 1 441.511 2.178 20 5 IEBDMP CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn1)CCC2 ZINC001164813313 720235109 /nfs/dbraw/zinc/23/51/09/720235109.db2.gz MQZDACYMMDIUTJ-YFHOEESVSA-N 2 1 441.536 2.329 20 5 IEBDMP CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn1)CCC2 ZINC001164813313 720235116 /nfs/dbraw/zinc/23/51/16/720235116.db2.gz MQZDACYMMDIUTJ-YFHOEESVSA-N 2 1 441.536 2.329 20 5 IEBDMP O=[N+]([O-])c1cnc(N2CCC(F)(F)[C@]3(CC[N@@H+](Cc4ccccn4)C3)C2)nc1C1C[NH2+]C1 ZINC001164912128 721738093 /nfs/dbraw/zinc/73/80/93/721738093.db2.gz MBCXKCORXWGGJI-FQEVSTJZSA-N 2 1 445.474 2.204 20 5 IEBDMP CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(c1cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn1)CCC2 ZINC001164813312 720234242 /nfs/dbraw/zinc/23/42/42/720234242.db2.gz MQZDACYMMDIUTJ-JXMROGBWSA-N 2 1 441.536 2.329 20 5 IEBDMP CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn1)CCC2 ZINC001164813312 720234249 /nfs/dbraw/zinc/23/42/49/720234249.db2.gz MQZDACYMMDIUTJ-JXMROGBWSA-N 2 1 441.536 2.329 20 5 IEBDMP