smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)N1CCC(=O)C(=O)C1 536953888 325669726 /nfs/dbraw/zinc/66/97/26/325669726.db2.gz LFEVJQXTLYLBAQ-UHFFFAOYSA-N 0 0 171.152 -0.403 50 10 in-vitro ABCARN O=C1c2nonc2C(=O)c2nonc21 1017719 342942807 /nfs/dbraw/zinc/94/28/07/342942807.db2.gz FSFXUWREVRKLTI-UHFFFAOYSA-N 0 0 192.090 -0.772 50 10 ABCARN CN(N)N=Nc1nc[nH]c1C(N)=O 5502620 343003898 /nfs/dbraw/zinc/00/38/98/343003898.db2.gz XWFIERMHXBDFMK-ZHACJKMWSA-N 0 0 183.175 -0.687 50 10 ABCARN CNC(=O)c1[nH]cnc1N=NN(C)N 5502722 343003873 /nfs/dbraw/zinc/00/38/73/343003873.db2.gz YAISKKCLVGFVMQ-VAWYXSNFSA-N 0 0 197.202 -0.427 50 10 ABCARN CC(=O)NN1C(=O)CSC1=S 1042089 166278096 /nfs/dbraw/zinc/27/80/96/166278096.db2.gz CHEDTZNVMMEMLY-UHFFFAOYSA-N 0 0 190.249 -0.102 50 10 in-vitro ABCARN CC1(C)NNC(=S)NN1 5727786 166695328 /nfs/dbraw/zinc/69/53/28/166695328.db2.gz KMVDEJXQFPZXQA-UHFFFAOYSA-N 0 0 146.219 -0.791 50 10 ABCARN CCOC(=O)C([N+]#N)=C(C)[O-] 57988387 167325115 /nfs/dbraw/zinc/32/51/15/167325115.db2.gz JWTPSIXYXYNAOU-UHFFFAOYSA-N 0 0 156.141 -0.191 50 10 ABCARN CNN=Nc1nc[nH]c1C(N)=O 16928631 167894814 /nfs/dbraw/zinc/89/48/14/167894814.db2.gz MVBPAIHFZZKRGD-UHFFFAOYSA-N 0 0 168.160 -0.273 50 10 in-vitro ABCARN COC(=O)C=C1SC(N)=NC1=O 14009998 168078227 /nfs/dbraw/zinc/07/82/27/168078227.db2.gz LBJCXPYWDNQVEC-NSCUHMNNSA-N 0 0 186.192 -0.369 50 10 ABCARN COC(=O)CNC=C1C(=O)NN=C1C 100925915 168090934 /nfs/dbraw/zinc/09/09/34/168090934.db2.gz YDFQFQPZVMKMRR-UTCJRWHESA-N 0 0 197.194 -0.861 50 10 ABCARN COC(=O)CNC=C1C(=O)NN=C1C 18068276 168091708 /nfs/dbraw/zinc/09/17/08/168091708.db2.gz YDFQFQPZVMKMRR-ZZXKWVIFSA-N 0 0 197.194 -0.861 50 10 ABCARN COCC1=NNC(=O)/C1=C/N(C)C 32911437 168149828 /nfs/dbraw/zinc/14/98/28/168149828.db2.gz DFBRUJFHRJONTA-GQCTYLIASA-N 0 0 183.211 -0.436 50 10 ABCARN COCC1=NNC(=O)/C1=C\N(C)C 12861279 168150453 /nfs/dbraw/zinc/15/04/53/168150453.db2.gz DFBRUJFHRJONTA-XQRVVYSFSA-N 0 0 183.211 -0.436 50 10 ABCARN CO[C@@H]1C=C[C@](CO)(OC)O1 25720310 168206023 /nfs/dbraw/zinc/20/60/23/168206023.db2.gz ZYTSUANFIPZBDM-BQBZGAKWSA-N 0 0 160.169 -0.120 50 10 biogenic ABCARN CO[C@@H]1C=C[C@@](CO)(OC)O1 25720324 168206400 /nfs/dbraw/zinc/20/64/00/168206400.db2.gz ZYTSUANFIPZBDM-NKWVEPMBSA-N 0 0 160.169 -0.120 50 10 biogenic ABCARN CO[C@H]1C=C[C@@](CO)(OC)O1 25720316 168214736 /nfs/dbraw/zinc/21/47/36/168214736.db2.gz ZYTSUANFIPZBDM-RNFRBKRXSA-N 0 0 160.169 -0.120 50 10 biogenic ABCARN CO[C@H]1C=C[C@](CO)(OC)O1 25720303 168215293 /nfs/dbraw/zinc/21/52/93/168215293.db2.gz ZYTSUANFIPZBDM-RQJHMYQMSA-N 0 0 160.169 -0.120 50 10 biogenic ABCARN Cn1c(=O)[nH]cc(CCN=[N+]=[N-])c1=O 95221249 169029975 /nfs/dbraw/zinc/02/99/75/169029975.db2.gz SDWIZFGVJQUIFP-UHFFFAOYSA-N 0 0 195.182 -0.074 50 10 ABCARN NC(=O)N=NC(N)=O 256081130 169156713 /nfs/dbraw/zinc/15/67/13/169156713.db2.gz XOZUGNYVDXMRKW-UHFFFAOYSA-N 0 0 116.080 -0.404 50 10 endogenous,in-man ABCARN NC1=NNC(=O)C1=C1CCCN1 4626226 169171171 /nfs/dbraw/zinc/17/11/71/169171171.db2.gz KXBZGQKUHYGTKY-SNAWJCMRSA-N 0 0 166.184 -0.974 50 10 ABCARN NN1C(=O)CSC1=S 1083111 169232092 /nfs/dbraw/zinc/23/20/92/169232092.db2.gz ZBUUHLDYMKTVLT-UHFFFAOYSA-N 0 0 148.212 -0.280 50 10 ABCARN Nc1ccc(-[n+]2noc(=O)[n-]2)cc1 34926203 169290266 /nfs/dbraw/zinc/29/02/66/169290266.db2.gz AOPDZKGDQWRPAW-UHFFFAOYSA-O 0 0 179.159 -0.366 50 10 ABCARN Nc1ccc(-n2c(=O)[nH][nH]c2=O)cc1 19425274 169290605 /nfs/dbraw/zinc/29/06/05/169290605.db2.gz BROWTRWEXZXSAD-UHFFFAOYSA-N 0 0 192.178 -0.564 50 10 in-vitro ABCARN Nc1ccc(CC(=O)NCCO)cc1 37382917 169291281 /nfs/dbraw/zinc/29/12/81/169291281.db2.gz LZBVKCKMWIKENQ-UHFFFAOYSA-N 0 0 194.234 -0.080 50 10 in-vitro ABCARN O=C1CCC1=O 3074776 169369858 /nfs/dbraw/zinc/36/98/58/169369858.db2.gz QDMRCCGQLCIMLG-UHFFFAOYSA-N 0 0 84.074 -0.082 50 10 ABCARN O=C1NC(=S)NC(=O)C1=CNO 95470898 169384735 /nfs/dbraw/zinc/38/47/35/169384735.db2.gz QVSKDNJGYPZTKK-UHFFFAOYSA-N 0 0 187.180 -0.780 50 10 ABCARN O=C1NC(=O)c2c1ccc(O)c2O 102996540 169384756 /nfs/dbraw/zinc/38/47/56/169384756.db2.gz DJAFPKRFXCOYCY-UHFFFAOYSA-N 0 0 179.131 -0.019 50 10 in-vitro ABCARN O=C1c2ccccc2C(=O)C1(O)O 388306 169393392 /nfs/dbraw/zinc/39/33/92/169393392.db2.gz FEMOMIGRRWSMCU-UHFFFAOYSA-N 0 0 178.143 -0.254 50 10 in-vitro ABCARN O=CNN1C(=O)CSC1=S 1236468 169398586 /nfs/dbraw/zinc/39/85/86/169398586.db2.gz IBDNQRCMTCGZDF-UHFFFAOYSA-N 0 0 176.222 -0.492 50 10 ABCARN N#[N+]C1=C([O-])c2ccccc2C1=O 4531956 171012583 /nfs/dbraw/zinc/01/25/83/171012583.db2.gz IUHHODLEEGNQCK-UHFFFAOYSA-N 0 0 172.143 -0.434 50 10 ABCARN NC(=O)c1cc(O)c(O)c(O)c1 156508 171215356 /nfs/dbraw/zinc/21/53/56/171215356.db2.gz RBQIPEJXQPQFJX-UHFFFAOYSA-N 0 0 169.136 -0.098 50 10 biogenic,in-vitro ABCARN CC1(C)OC(=O)C(=CN)C(=O)O1 100053039 204020419 /nfs/dbraw/zinc/02/04/19/204020419.db2.gz NBFFWEHAIAWVHY-UHFFFAOYSA-N 0 0 171.152 -0.335 50 10 ABCARN CN(C)/C=C1\C=NNC1=O 169348 342930742 /nfs/dbraw/zinc/93/07/42/342930742.db2.gz DKNARJWAYOXLPT-SNAWJCMRSA-N 0 0 139.158 -0.453 50 10 ABCARN CCC1(C)NNC(=S)NN1 568082 342941230 /nfs/dbraw/zinc/94/12/30/342941230.db2.gz RAUPDLVDTQBPSO-UHFFFAOYSA-N 0 0 160.246 -0.401 50 10 ABCARN CC1=NNC(=O)/C1=C\N(C)C 12408521 343031015 /nfs/dbraw/zinc/03/10/15/343031015.db2.gz JIAJDMKYKJUFSN-XQRVVYSFSA-N 0 0 153.185 -0.062 50 10 ABCARN CN(C)/C=C1/C=NNC1=O 29753652 343093046 /nfs/dbraw/zinc/09/30/46/343093046.db2.gz DKNARJWAYOXLPT-PLNGDYQASA-N 0 0 139.158 -0.453 50 10 ABCARN C[C@H]1C(=O)C=C(O)C1=O 100018122 343708826 /nfs/dbraw/zinc/70/88/26/343708826.db2.gz FUWXZDKUAHOVLL-VKHMYHEASA-N 0 0 126.111 -0.267 50 10 ABCARN CC(C)C1NNC(=S)NN1 4018014 351324177 /nfs/dbraw/zinc/32/41/77/351324177.db2.gz MDMLOVBYKCZLKW-UHFFFAOYSA-N 0 0 160.246 -0.545 50 10 ABCARN C[C@@H]1C(=O)C=C(O)C1=O 100018119 351686904 /nfs/dbraw/zinc/68/69/04/351686904.db2.gz FUWXZDKUAHOVLL-GSVOUGTGSA-N 0 0 126.111 -0.267 50 10 ABCARN NC(=O)/N=N/C(N)=O 12404985 526845952 /nfs/dbraw/zinc/84/59/52/526845952.db2.gz XOZUGNYVDXMRKW-AATRIKPKSA-N 0 0 116.080 -0.404 50 10 endogenous,in-man ABCARN COC(=O)C=C(O)C(C)=O 142719439 541305948 /nfs/dbraw/zinc/30/59/48/541305948.db2.gz IFWQKAPQRMLZSG-UHFFFAOYSA-N 0 0 144.126 -0.292 50 10 ABCARN