smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1CNc1ccc([P@](=O)([O-])O)cc1 ZINC001167637282 897133926 /nfs/dbraw/zinc/13/39/26/897133926.db2.gz PZFSFMZVZYEUAM-UHFFFAOYSA-N -1 2 288.243 1.973 20 30 CDEDLM N#Cc1ccccc1CNc1ccc([P@@](=O)([O-])O)cc1 ZINC001167637282 897133936 /nfs/dbraw/zinc/13/39/36/897133936.db2.gz PZFSFMZVZYEUAM-UHFFFAOYSA-N -1 2 288.243 1.973 20 30 CDEDLM N#CC(C(=O)CCNC(=O)[O-])c1nc2ccccc2o1 ZINC000739074731 574453905 /nfs/dbraw/zinc/45/39/05/574453905.db2.gz LLYSBJAVWPTSPM-QMMMGPOBSA-N -1 2 273.248 1.662 20 30 CDEDLM N#C[C@@H](C(=O)CCNC(=O)[O-])c1nc2ccccc2o1 ZINC000739074731 574453906 /nfs/dbraw/zinc/45/39/06/574453906.db2.gz LLYSBJAVWPTSPM-QMMMGPOBSA-N -1 2 273.248 1.662 20 30 CDEDLM O=C([O-])N1CCC[C@H](/N=C\c2cc([N+](=O)[O-])ccc2O)C1 ZINC000739925086 576398851 /nfs/dbraw/zinc/39/88/51/576398851.db2.gz SVFRXIRVAQIZFO-IXIHQHOXSA-N -1 2 293.279 1.862 20 30 CDEDLM N#CC1CC(Oc2ccc(O[P@](=O)([O-])O)cc2)C1 ZINC001234332370 943803871 /nfs/dbraw/zinc/80/38/71/943803871.db2.gz OXQWTJNRLNATEP-UHFFFAOYSA-N -1 2 269.193 1.839 20 30 CDEDLM N#CC1CC(Oc2ccc(O[P@@](=O)([O-])O)cc2)C1 ZINC001234332370 943803878 /nfs/dbraw/zinc/80/38/78/943803878.db2.gz OXQWTJNRLNATEP-UHFFFAOYSA-N -1 2 269.193 1.839 20 30 CDEDLM N#Cc1nc(NC(=O)c2ccc(F)c(O)c2)[n-]c1C#N ZINC001363464406 972187194 /nfs/dbraw/zinc/18/71/94/972187194.db2.gz AUSPOAKSCAQENE-UHFFFAOYSA-N -1 2 271.211 1.250 20 30 CDEDLM O=C([O-])[C@@H](CF)/N=C/c1cc([N+](=O)[O-])ccc1O ZINC001601645007 1174926448 /nfs/dbraw/zinc/92/64/48/1174926448.db2.gz MTPKBTQKIMJCNA-HRRMIQFSSA-N -1 2 256.189 1.142 20 30 CDEDLM N#Cc1cc(NC(=O)[C@@H](CO)C(F)(F)F)c([O-])cc1F ZINC001183284864 918437013 /nfs/dbraw/zinc/43/70/13/918437013.db2.gz NVDYZLJOANHPBH-ZCFIWIBFSA-N -1 2 292.188 1.512 20 30 CDEDLM C#CCO[N-]C(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F ZINC000497305116 262139890 /nfs/dbraw/zinc/13/98/90/262139890.db2.gz JTOROYGUEOKJAZ-SSDOTTSWSA-N -1 2 296.245 1.123 20 30 CDEDLM C[NH2+][C@H](CC(C)(C)C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000570925215 294334132 /nfs/dbraw/zinc/33/41/32/294334132.db2.gz LIGZXZYQEIQXDW-MRVPVSSYSA-N -1 2 274.328 1.116 20 30 CDEDLM Cc1nnc(NN=Cc2cc(C(=O)[O-])cs2)[nH]c1=O ZINC000755525577 576948613 /nfs/dbraw/zinc/94/86/13/576948613.db2.gz VSJYVGQIYZQRQK-UHFFFAOYSA-N -1 2 279.281 1.091 20 30 CDEDLM O=C([O-])C1(C/N=C\c2cc([N+](=O)[O-])ccc2O)CC1 ZINC001601709477 1174962411 /nfs/dbraw/zinc/96/24/11/1174962411.db2.gz ZTKLBMDPQCYWCZ-MLPAPPSSSA-N -1 2 264.237 1.584 20 30 CDEDLM CO[C@](C)(C(=O)[O-])C(=O)[C@H](C#N)c1nc(C(C)C)cs1 ZINC001604450276 973274008 /nfs/dbraw/zinc/27/40/08/973274008.db2.gz GAQHGFQDTIWXOT-SDBXPKJASA-N -1 2 296.348 1.932 20 30 CDEDLM C[C@@H]1C[N@H+](C)[C@H](C)CN1C(=O)c1ccc(C#N)c(O)c1 ZINC000408428499 359768474 /nfs/dbraw/zinc/76/84/74/359768474.db2.gz UXCCNTOKMAXNCI-GHMZBOCLSA-N -1 2 273.336 1.428 20 30 CDEDLM CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccccc1O ZINC001038073599 694862764 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291.307 1.009 20 30 CDEDLM CSc1[nH]c(=O)c(C(=O)[N-]OC/C=C\Cl)cc1C#N ZINC000812403802 731218396 /nfs/dbraw/zinc/21/83/96/731218396.db2.gz WNLPGWMUNPEYNK-IHWYPQMZSA-N -1 2 299.739 1.795 20 30 CDEDLM O=C([O-])N1CCC[C@@H](/N=C/c2cc([N+](=O)[O-])ccc2O)C1 ZINC000739925085 576399109 /nfs/dbraw/zinc/39/91/09/576399109.db2.gz SVFRXIRVAQIZFO-FBWGLTFQSA-N -1 2 293.279 1.862 20 30 CDEDLM Cc1csc([C@H](C#N)C(=O)CSCC(=O)[O-])n1 ZINC000740207883 576442038 /nfs/dbraw/zinc/44/20/38/576442038.db2.gz ZFYLVDUAUGMBPD-SSDOTTSWSA-N -1 2 270.335 1.446 20 30 CDEDLM Cc1csc(C(C#N)C(=O)CSCC(=O)[O-])n1 ZINC000740207883 576442041 /nfs/dbraw/zinc/44/20/41/576442041.db2.gz ZFYLVDUAUGMBPD-SSDOTTSWSA-N -1 2 270.335 1.446 20 30 CDEDLM CC[C@@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000818261399 601498753 /nfs/dbraw/zinc/49/87/53/601498753.db2.gz KHTHBZTXUQFEEA-DKBJHAQFSA-N -1 2 252.226 1.583 20 30 CDEDLM N#C[C@@H]1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)C1 ZINC001139093481 936595100 /nfs/dbraw/zinc/59/51/00/936595100.db2.gz 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CDEDLM C#CC[C@@H](NC(=O)c1cccc(Cl)c1O)C(=O)[O-] ZINC001588416546 983437092 /nfs/dbraw/zinc/43/70/92/983437092.db2.gz PLVYTZKRPUWPGG-SECBINFHSA-N -1 2 267.668 1.252 20 30 CDEDLM N#CC(C(=O)CNC(=O)[O-])c1nc2cc(F)ccc2s1 ZINC000739073769 576157723 /nfs/dbraw/zinc/15/77/23/576157723.db2.gz FRBZESUOVXPRTA-ZETCQYMHSA-N -1 2 293.279 1.879 20 30 CDEDLM N#C[C@@H](C(=O)CNC(=O)[O-])c1nc2cc(F)ccc2s1 ZINC000739073769 576157724 /nfs/dbraw/zinc/15/77/24/576157724.db2.gz FRBZESUOVXPRTA-ZETCQYMHSA-N -1 2 293.279 1.879 20 30 CDEDLM CC(C)[C@@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)[O-] ZINC000817926053 618491183 /nfs/dbraw/zinc/49/11/83/618491183.db2.gz HEJBZPRQVIXVMW-PZHUPROXSA-N -1 2 266.253 1.829 20 30 CDEDLM C[C@H](C#N)S(=O)(=O)[N-]c1ccc(F)c(F)c1O ZINC001193158345 923505686 /nfs/dbraw/zinc/50/56/86/923505686.db2.gz OFANLDVUZWWBKG-RXMQYKEDSA-N -1 2 262.237 1.324 20 30 CDEDLM C[C@H]1[C@H](C)[N@H+](C)CCN1C(=O)c1ccc(C#N)c(O)c1 ZINC000408428820 359769031 /nfs/dbraw/zinc/76/90/31/359769031.db2.gz 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