smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(C)(=O)=O ZINC000020491087 525463517 /nfs/dbraw/zinc/46/35/17/525463517.db2.gz YXCNGRURMWKKCA-UHFFFAOYSA-N 1 2 459.484 1.872 40 5 JDBBLO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cccc([N+](=O)[O-])c1 ZINC000409028111 570105198 /nfs/dbraw/zinc/10/51/98/570105198.db2.gz KFBBOPUYBACQAT-UHFFFAOYSA-N 1 2 476.511 1.434 40 5 JDBBLO Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016265935 525702804 /nfs/dbraw/zinc/70/28/04/525702804.db2.gz PDCRGOYQRYVHHE-UHFFFAOYSA-N 1 2 450.522 1.735 40 5 JDBBLO CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(CC[NH+]4CCOCC4)c(=O)c3cc2c1=O ZINC000040399109 569826062 /nfs/dbraw/zinc/82/60/62/569826062.db2.gz PTDDODNYSCGITK-UHFFFAOYSA-N 1 2 478.509 1.241 40 5 JDBBLO CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(CCC[NH+]4CCOCC4)c(=O)c3cc2c1=O ZINC000040399108 569826274 /nfs/dbraw/zinc/82/62/74/569826274.db2.gz WVWAULPABYMJDU-UHFFFAOYSA-N 1 2 492.536 1.631 40 5 JDBBLO CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(CCC[NH+]4CCOCC4)c(=O)c3cc2c1=O ZINC000040399108 569826276 /nfs/dbraw/zinc/82/62/76/569826276.db2.gz WVWAULPABYMJDU-UHFFFAOYSA-N 1 2 492.536 1.631 40 5 JDBBLO CCSc1n[nH]c(-n2ccc3nc4ccn(CC[NH+]5CCOCC5)c(=O)c4cc3c2=O)n1 ZINC000040398923 569825936 /nfs/dbraw/zinc/82/59/36/569825936.db2.gz YROAMWRZVOSGCD-UHFFFAOYSA-N 1 2 453.528 1.263 40 5 JDBBLO CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)N2CC[NH+](C)CC2)n1C ZINC000409135814 570142278 /nfs/dbraw/zinc/14/22/78/570142278.db2.gz SKGDTMRQLMKLMF-SFHVURJKSA-N 1 2 475.575 1.717 40 5 JDBBLO COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(C)(=O)=O ZINC000030755038 556372890 /nfs/dbraw/zinc/37/28/90/556372890.db2.gz RQIQODRGKJUGFB-UHFFFAOYSA-N 1 2 459.484 1.872 40 5 JDBBLO CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)N2CC[NH+](C)CC2)n[nH]1 ZINC000409150947 570149112 /nfs/dbraw/zinc/14/91/12/570149112.db2.gz FIPJLJIGGJXKSU-KRWDZBQOSA-N 1 2 461.548 1.706 40 5 JDBBLO Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000023227807 556032390 /nfs/dbraw/zinc/03/23/90/556032390.db2.gz LCJBIVZROVKYCX-UHFFFAOYSA-N 1 2 490.538 1.742 40 5 JDBBLO CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)N2CC[NH+](C)CC2)n1C ZINC000409135805 570142228 /nfs/dbraw/zinc/14/22/28/570142228.db2.gz SKGDTMRQLMKLMF-GOSISDBHSA-N 1 2 475.575 1.717 40 5 JDBBLO CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)N2CC[NH+](C)CC2)n[nH]1 ZINC000409150948 570149199 /nfs/dbraw/zinc/14/91/99/570149199.db2.gz FIPJLJIGGJXKSU-QGZVFWFLSA-N 1 2 461.548 1.706 40 5 JDBBLO Cn1c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CC[NH+](C)CC3)cc2n(C)c1=O ZINC000408534810 570189601 /nfs/dbraw/zinc/18/96/01/570189601.db2.gz RHHSHSNSLMPCQR-UHFFFAOYSA-N 1 2 460.516 1.338 40 5 JDBBLO