smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)([O-])[O-])O2)cc1F ZINC000001529898 374238014 /nfs/dbraw/zinc/23/80/14/374238014.db2.gz HFEKDTCAMMOLQP-VQVTYTSYSA-N -3 3 326.173 -1.567 50 0 EAAAHL O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O ZINC000001532551 374824404 /nfs/dbraw/zinc/82/44/04/374824404.db2.gz GRSZFWQUAKGDAV-DEGSGYPDSA-N -3 3 348.208 -2.152 50 0 in-vitro EAAAHL O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)cc1F ZINC000003871118 210082753 /nfs/dbraw/zinc/08/27/53/210082753.db2.gz HFEKDTCAMMOLQP-ACZMJKKPSA-N -3 3 326.173 -1.567 50 0 EAAAHL O=P([O-])([O-])OC[C@H]1O[C@]([O-])(OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000003882070 374239947 /nfs/dbraw/zinc/23/99/47/374239947.db2.gz VIZPZFFVVXGXQO-MBMOQRBOSA-N -5 3 326.087 -3.028 50 0 EAAAHL O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000004228242 210148829 /nfs/dbraw/zinc/14/88/29/210148829.db2.gz GRSZFWQUAKGDAV-KQYNXXCUSA-N -3 3 348.208 -2.152 50 0 endogenous,in-man EAAAHL O=c1[n-]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1O ZINC000004533542 210214467 /nfs/dbraw/zinc/21/44/67/210214467.db2.gz DMJWGQPYNRPLGA-HUEBKHCJSA-N -2 3 330.193 -1.106 50 0 EAAAHL O=c1[n-]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O ZINC000004533545 210215162 /nfs/dbraw/zinc/21/51/62/210215162.db2.gz DMJWGQPYNRPLGA-DEGSGYPDSA-N -2 3 330.193 -1.106 50 0 EAAAHL O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O ZINC000004533552 374240998 /nfs/dbraw/zinc/24/09/98/374240998.db2.gz XALREVCCJXUVAL-WDHZHIADSA-N -3 3 348.208 -2.152 50 0 EAAAHL O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O ZINC000004533554 210214608 /nfs/dbraw/zinc/21/46/08/210214608.db2.gz XALREVCCJXUVAL-HGOUYRHRSA-N -3 3 348.208 -2.152 50 0 EAAAHL O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]1O ZINC000004533555 374241170 /nfs/dbraw/zinc/24/11/70/374241170.db2.gz XALREVCCJXUVAL-CMEPRQAFSA-N -3 3 348.208 -2.152 50 0 EAAAHL O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]1O ZINC000004533556 210214477 /nfs/dbraw/zinc/21/44/77/210214477.db2.gz XALREVCCJXUVAL-FCIPNVEPSA-N -3 3 348.208 -2.152 50 0 EAAAHL O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F ZINC000006524115 374245996 /nfs/dbraw/zinc/24/59/96/374245996.db2.gz HFEKDTCAMMOLQP-XVMARJQXSA-N -3 3 326.173 -1.567 50 0 in-vitro EAAAHL O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000008614391 374248222 /nfs/dbraw/zinc/24/82/22/374248222.db2.gz GRSZFWQUAKGDAV-WDHZHIADSA-N -3 3 348.208 -2.152 50 0 in-vitro EAAAHL O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000008614393 374248040 /nfs/dbraw/zinc/24/80/40/374248040.db2.gz GRSZFWQUAKGDAV-HUEBKHCJSA-N -3 3 348.208 -2.152 50 0 in-vitro EAAAHL COCCN1C(=O)C(=CNN2CC(=O)[N-]C2=O)C(=O)[N-]C1=S ZINC000009705377 375253062 /nfs/dbraw/zinc/25/30/62/375253062.db2.gz KHECGDZGOHVZFL-XQRVVYSFSA-N -2 3 327.322 -2.184 50 0 EAAAHL O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F ZINC000012503902 211394985 /nfs/dbraw/zinc/39/49/85/211394985.db2.gz HFEKDTCAMMOLQP-QYNIQEEDSA-N -3 3 326.173 -1.567 50 0 EAAAHL O=P([O-])([O-])OC[C@H]1O[C@]([O-])(OP(=O)([O-])[O-])[C@H](O)[C@H]1O ZINC000012890045 374254710 /nfs/dbraw/zinc/25/47/10/374254710.db2.gz VIZPZFFVVXGXQO-LECHCGJUSA-N -5 3 326.087 -3.028 50 0 EAAAHL O=P([O-])([O-])OC[C@H]1O[C@]([O-])(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O ZINC000012890051 374254966 /nfs/dbraw/zinc/25/49/66/374254966.db2.gz VIZPZFFVVXGXQO-AIHAYLRMSA-N -5 3 326.087 -3.028 50 0 EAAAHL O=P([O-])([O-])OC[C@H]1O[C@]([O-])(OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000012890057 374255238 /nfs/dbraw/zinc/25/52/38/374255238.db2.gz VIZPZFFVVXGXQO-STGXQOJASA-N -5 3 326.087 -3.028 50 0 EAAAHL COCCN1C(=O)C(=CNN2CC(=O)[N-]C2=O)C(=O)[N-]C1=S ZINC000013149324 374926967 /nfs/dbraw/zinc/92/69/67/374926967.db2.gz KHECGDZGOHVZFL-GQCTYLIASA-N -2 3 327.322 -2.184 50 0 EAAAHL O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[n-]1 ZINC000013517211 374726553 /nfs/dbraw/zinc/72/65/53/374726553.db2.gz OEUXFECIJDETRF-XVFCMESISA-N -3 3 340.250 -1.366 50 0 in-vitro EAAAHL O=C([O-])CNC(=O)Cc1sc(N[NH2+]c2csc(=O)[n-]2)nc1[O-] ZINC000013523105 374281863 /nfs/dbraw/zinc/28/18/63/374281863.db2.gz ZBVNZZFYPCFZNZ-BYPYZUCNSA-N -2 3 345.362 -1.065 50 0 EAAAHL O=C([O-])CNC(=O)Cc1sc(N[NH2+]c2csc(=O)[n-]2)nc1[O-] ZINC000013523110 374281212 /nfs/dbraw/zinc/28/12/12/374281212.db2.gz ZBVNZZFYPCFZNZ-SCSAIBSYSA-N -2 3 345.362 -1.065 50 0 EAAAHL O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O ZINC000016969369 374259419 /nfs/dbraw/zinc/25/94/19/374259419.db2.gz GRSZFWQUAKGDAV-CMEPRQAFSA-N -3 3 348.208 -2.152 50 0 in-vitro EAAAHL Nc1nc2c(ncn2[C@@H]2O[C@H](CP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000017610737 374260137 /nfs/dbraw/zinc/26/01/37/374260137.db2.gz WXQSIZSBZUXYQW-FJFJXFQQSA-N -2 3 347.224 -2.501 50 0 EAAAHL Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2P(=O)([O-])[O-])c(=O)[nH]1 ZINC000017610743 374731778 /nfs/dbraw/zinc/73/17/78/374731778.db2.gz GWIWQYBELWODMD-FJFJXFQQSA-N -2 3 347.224 -2.501 50 0 EAAAHL O=c1[n-]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O ZINC000025757703 375158205 /nfs/dbraw/zinc/15/82/05/375158205.db2.gz DMJWGQPYNRPLGA-WDHZHIADSA-N -2 3 330.193 -1.106 50 0 EAAAHL O=c1[n-]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O ZINC000025757707 375158963 /nfs/dbraw/zinc/15/89/63/375158963.db2.gz DMJWGQPYNRPLGA-CMEPRQAFSA-N -2 3 330.193 -1.106 50 0 EAAAHL Nc1nc2c(ncn2[C@@H]2O[C@H](CP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000028757533 375159286 /nfs/dbraw/zinc/15/92/86/375159286.db2.gz WXQSIZSBZUXYQW-GFRUICAKSA-N -2 3 347.224 -2.501 50 0 EAAAHL NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)cc1 ZINC000033327121 374260761 /nfs/dbraw/zinc/26/07/61/374260761.db2.gz HDZRDUGRSYLGEZ-UHFFFAOYSA-N -2 3 346.346 -1.489 50 0 EAAAHL Nc1nc2c(ncn2[C@@H]2O[C@H](CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000048998412 374287736 /nfs/dbraw/zinc/28/77/36/374287736.db2.gz WXQSIZSBZUXYQW-UUOKFMHZSA-N -2 3 347.224 -2.501 50 0 EAAAHL Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2P(=O)([O-])[O-])c(=O)[nH]1 ZINC000100727895 375159399 /nfs/dbraw/zinc/15/93/99/375159399.db2.gz GWIWQYBELWODMD-UUOKFMHZSA-N -2 3 347.224 -2.501 50 0 EAAAHL CS(=O)(=O)c1ccc(NC(=O)c2c([O-])[nH]c(=O)[n-]c2=O)cn1 ZINC000100738983 219104929 /nfs/dbraw/zinc/10/49/29/219104929.db2.gz ORGBPPDXSWGBCI-UHFFFAOYSA-N -2 3 326.290 -1.594 50 0 EAAAHL Cc1ncc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)[O-])c(=O)[n-]1 ZINC000222617468 414909282 /nfs/dbraw/zinc/90/92/82/414909282.db2.gz JWXXFUPODNYNGL-MNOVXSKESA-N -2 3 325.321 -1.004 50 0 EAAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2OCC2CC2)c[nH]1 ZINC000223194646 414910244 /nfs/dbraw/zinc/91/02/44/414910244.db2.gz IKEZDYKGRQNQKR-NXEZZACHSA-N -2 3 345.377 -1.074 50 0 EAAAHL C[C@@H](NC(=O)CCc1nc2c(=O)[nH]c(=O)n(C)c2[n-]c1=O)C(=O)[O-] ZINC000253630358 375177877 /nfs/dbraw/zinc/17/78/77/375177877.db2.gz QVBZJTZIOPBDGQ-RXMQYKEDSA-N -2 3 337.292 -1.343 50 0 EAAAHL C[C@H](NC(=O)CCc1nc2c(=O)[nH]c(=O)n(C)c2[n-]c1=O)C(=O)[O-] ZINC000253630359 375177461 /nfs/dbraw/zinc/17/74/61/375177461.db2.gz QVBZJTZIOPBDGQ-YFKPBYRVSA-N -2 3 337.292 -1.343 50 0 EAAAHL Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2P(=O)([O-])[O-])c(=O)[nH]1 ZINC000257356213 415081994 /nfs/dbraw/zinc/08/19/94/415081994.db2.gz GWIWQYBELWODMD-FTWQFJAYSA-N -2 3 347.224 -2.089 50 0 EAAAHL Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2P(=O)([O-])[O-])c(=O)[nH]1 ZINC000257356214 374749654 /nfs/dbraw/zinc/74/96/54/374749654.db2.gz GWIWQYBELWODMD-GFRUICAKSA-N -2 3 347.224 -2.089 50 0 EAAAHL Nc1nc2c(ncn2[C@@H]2O[C@H](CP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000261493181 414942566 /nfs/dbraw/zinc/94/25/66/414942566.db2.gz WXQSIZSBZUXYQW-FTWQFJAYSA-N -2 3 347.224 -2.089 50 0 EAAAHL