smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[N@@H+](CC(=O)[O-])[C@@H](COCc1ccccc1)C(=O)[O-] ZINC000021982937 553722714 /nfs/dbraw/zinc/72/27/14/553722714.db2.gz OEIYJWYTUDFZBH-KRWDZBQOSA-N -3 2 513.500 -1.099 40 0 fda KAABLL O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[N@H+](CC(=O)[O-])[C@@H](COCc1ccccc1)C(=O)[O-] ZINC000021982937 553722712 /nfs/dbraw/zinc/72/27/12/553722712.db2.gz OEIYJWYTUDFZBH-KRWDZBQOSA-N -3 2 513.500 -1.099 40 0 fda KAABLL NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])cc1Cl ZINC000029249408 553844648 /nfs/dbraw/zinc/84/46/48/553844648.db2.gz KULUJLPYIMSMQK-UHFFFAOYSA-N -2 2 559.963 -2.569 40 0 KAABLL O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[N@@H+](CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)[O-] ZINC000033965961 553980033 /nfs/dbraw/zinc/98/00/33/553980033.db2.gz OEIYJWYTUDFZBH-QGZVFWFLSA-N -3 2 513.500 -1.099 40 0 fda KAABLL O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[N@H+](CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)[O-] ZINC000033965961 553980029 /nfs/dbraw/zinc/98/00/29/553980029.db2.gz OEIYJWYTUDFZBH-QGZVFWFLSA-N -3 2 513.500 -1.099 40 0 fda KAABLL NS(=O)(=O)c1nnc(NC(=O)CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)[O-])CC(=O)[O-])s1 ZINC000034717925 553995897 /nfs/dbraw/zinc/99/58/97/553995897.db2.gz ABKUNMXQTDTBPW-UHFFFAOYSA-N -2 2 717.747 -4.579 40 0 KAABLL NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)[O-])CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)[O-])s1 ZINC000034717937 553995910 /nfs/dbraw/zinc/99/59/10/553995910.db2.gz KTKGBEYRKDMODK-UHFFFAOYSA-N -2 2 616.642 -3.965 40 0 KAABLL O=c1[nH]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1F ZINC000038432571 554274702 /nfs/dbraw/zinc/27/47/02/554274702.db2.gz AREUQFTVCMGENT-UAKXSSHOSA-N -3 2 502.130 -2.362 40 0 in-vitro KAABLL O=c1[nH]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1F ZINC000038432571 554274699 /nfs/dbraw/zinc/27/46/99/554274699.db2.gz AREUQFTVCMGENT-UAKXSSHOSA-N -3 2 502.130 -2.362 40 0 in-vitro KAABLL O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=S)[nH]1 ZINC000059568913 1066229309 /nfs/dbraw/zinc/22/93/09/1066229309.db2.gz KHYOUGAATNYCAZ-IHBLQFBFSA-N -3 2 500.208 -1.132 40 0 KAABLL O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=S)[nH]1 ZINC000059568913 1066229301 /nfs/dbraw/zinc/22/93/01/1066229301.db2.gz KHYOUGAATNYCAZ-IHBLQFBFSA-N -3 2 500.208 -1.132 40 0 KAABLL O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=S)[nH]1 ZINC000059568915 1066229450 /nfs/dbraw/zinc/22/94/50/1066229450.db2.gz KHYOUGAATNYCAZ-UCVXFZOQSA-N -3 2 500.208 -1.132 40 0 KAABLL O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=S)[nH]1 ZINC000059568915 1066229437 /nfs/dbraw/zinc/22/94/37/1066229437.db2.gz KHYOUGAATNYCAZ-UCVXFZOQSA-N -3 2 500.208 -1.132 40 0 KAABLL NC(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)[O-] ZINC000071788346 553638569 /nfs/dbraw/zinc/63/85/69/553638569.db2.gz MAZCZQHNFFTGBN-QAETUUGQSA-N -2 2 601.506 -2.187 40 0 KAABLL NC(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)[O-] ZINC000071788346 553638566 /nfs/dbraw/zinc/63/85/66/553638566.db2.gz MAZCZQHNFFTGBN-QAETUUGQSA-N -2 2 601.506 -2.187 40 0 KAABLL [NH3+]C=CCc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000103651692 555460965 /nfs/dbraw/zinc/46/09/65/555460965.db2.gz JOPNDFRAAVWCLX-UHEPSQPSSA-N -2 2 539.220 -2.486 40 0 KAABLL [NH3+]C=CCc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000103651692 555460963 /nfs/dbraw/zinc/46/09/63/555460963.db2.gz JOPNDFRAAVWCLX-UHEPSQPSSA-N -2 2 539.220 -2.486 40 0 KAABLL O=c1ccn([C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@@H]2O)c(=S)[nH]1 ZINC000104870300 1066232349 /nfs/dbraw/zinc/23/23/49/1066232349.db2.gz KHYOUGAATNYCAZ-PSQAKQOGSA-N -3 2 500.208 -1.132 40 0 KAABLL O=c1ccn([C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@@H]2O)c(=S)[nH]1 ZINC000104870300 1066232334 /nfs/dbraw/zinc/23/23/34/1066232334.db2.gz KHYOUGAATNYCAZ-PSQAKQOGSA-N -5 2 500.208 -1.132 40 0 KAABLL [NH3+]C=CCc1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000113969437 571443229 /nfs/dbraw/zinc/44/32/29/571443229.db2.gz JOPNDFRAAVWCLX-CPOBWFRZSA-N -2 2 539.220 -2.486 40 0 KAABLL [NH3+]C=CCc1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000113969437 571443228 /nfs/dbraw/zinc/44/32/28/571443228.db2.gz JOPNDFRAAVWCLX-CPOBWFRZSA-N -2 2 539.220 -2.486 40 0 KAABLL O=S(=O)([O-])CN(CS(=O)(=O)[O-])c1nc(N(CS(=O)(=O)[O-])CS(=O)(=O)[O-])[nH+]c(N(CS(=O)(=O)[O-])CS(=O)(=O)[O-])n1 ZINC000195783668 1066208127 /nfs/dbraw/zinc/20/81/27/1066208127.db2.gz ATUXIQDHLJVJAN-UHFFFAOYSA-N -5 2 690.669 -4.637 40 0 KAABLL NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@H](n4c[nH+]c5c4cccc5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 ZINC000263583759 572114832 /nfs/dbraw/zinc/11/48/32/572114832.db2.gz ZONLHMJUUNBEAX-JAMFGOMBSA-O -2 2 742.441 -1.689 40 0 KAABLL NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c4cccc5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 ZINC000263583760 572114898 /nfs/dbraw/zinc/11/48/98/572114898.db2.gz ZONLHMJUUNBEAX-NZFZTPLQSA-O -2 2 742.441 -1.689 40 0 KAABLL Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4nc[nH]c5=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1 ZINC000334163705 572154957 /nfs/dbraw/zinc/15/49/57/572154957.db2.gz IPSOJLOISYGUNV-KPKSGTNCSA-N -2 2 653.391 -2.897 40 0 KAABLL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4nc[nH]c5=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1 ZINC000334163705 572154956 /nfs/dbraw/zinc/15/49/56/572154956.db2.gz IPSOJLOISYGUNV-KPKSGTNCSA-N -2 2 653.391 -2.897 40 0 KAABLL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000644164299 1066223041 /nfs/dbraw/zinc/22/30/41/1066223041.db2.gz QQEKQSBIEKQXQS-MWVBXBNESA-N -5 2 803.712 -1.130 40 0 KAABLL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000644164299 1066223025 /nfs/dbraw/zinc/22/30/25/1066223025.db2.gz QQEKQSBIEKQXQS-MWVBXBNESA-N -5 2 803.712 -1.130 40 0 KAABLL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000644164300 1066223172 /nfs/dbraw/zinc/22/31/72/1066223172.db2.gz QQEKQSBIEKQXQS-XQSFXMTPSA-N -5 2 803.712 -1.130 40 0 KAABLL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000644164300 1066223145 /nfs/dbraw/zinc/22/31/45/1066223145.db2.gz QQEKQSBIEKQXQS-XQSFXMTPSA-N -5 2 803.712 -1.130 40 0 KAABLL O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@H]1O ZINC001529045169 1066224683 /nfs/dbraw/zinc/22/46/83/1066224683.db2.gz GKVHYBAWZAYQDO-PXBUCIJWSA-N -3 2 500.208 -1.506 40 0 KAABLL O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@H]1O ZINC001529045169 1066224673 /nfs/dbraw/zinc/22/46/73/1066224673.db2.gz GKVHYBAWZAYQDO-PXBUCIJWSA-N -3 2 500.208 -1.506 40 0 KAABLL