smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12 ZINC000013783397 562992875 /nfs/dbraw/zinc/99/28/75/562992875.db2.gz IWVCMVBTMGNXQD-MZTJFGIHSA-N -2 1 460.439 -1.244 1 30 JAEFML CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12 ZINC000013783399 562992932 /nfs/dbraw/zinc/99/29/32/562992932.db2.gz IWVCMVBTMGNXQD-CEZCYPPHSA-N -2 1 460.439 -1.244 1 30 JAEFML CC(C)(O/N=C(/C(=O)N[C@H]1CN(C(=O)[N-]S(C)(=O)=O)C1=O)c1csc(N)n1)C(=O)[O-] ZINC000026568530 563029856 /nfs/dbraw/zinc/02/98/56/563029856.db2.gz MFLFBIXEISYVOG-ADBSPTDTSA-N -2 1 462.466 -1.490 1 30 JAEFML CC(C)(O/N=C(/C(=O)N[C@H]1CN(C([O-])=NS(C)(=O)=O)C1=O)c1csc(N)n1)C(=O)[O-] ZINC000026568530 563029854 /nfs/dbraw/zinc/02/98/54/563029854.db2.gz MFLFBIXEISYVOG-ADBSPTDTSA-N -2 1 462.466 -1.490 1 30 JAEFML CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CC[P@](=O)([O-])O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000027559367 563046616 /nfs/dbraw/zinc/04/66/16/563046616.db2.gz XBHDLYFGHVKBTL-ZROIDTBISA-N -2 1 457.442 -1.245 1 30 JAEFML CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CC[P@](=O)([O-])O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000027559740 563046715 /nfs/dbraw/zinc/04/67/15/563046715.db2.gz XBHDLYFGHVKBTL-FBHFSLSBSA-N -2 1 457.442 -1.245 1 30 JAEFML CC#Cc1cn([C@@H]2C[C@H](O)[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)[nH]c1=O ZINC000040487270 563144517 /nfs/dbraw/zinc/14/45/17/563144517.db2.gz OQZBPTMLBPHVIH-NRPADANISA-N -3 1 492.163 -1.143 1 30 JAEFML CC#Cc1cn([C@@H]2C[C@H](O)[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O ZINC000040487270 563144516 /nfs/dbraw/zinc/14/45/16/563144516.db2.gz OQZBPTMLBPHVIH-NRPADANISA-N -3 1 492.163 -1.143 1 30 JAEFML CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 ZINC000004019701 562931897 /nfs/dbraw/zinc/93/18/97/562931897.db2.gz KTUXFHGUHYRDNF-PXOLEDIWSA-N -2 1 460.439 -1.244 3 30 investigational JAEFML