smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)CC[C@H](O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000033985717 717123889 /nfs/dbraw/zinc/12/38/89/717123889.db2.gz HCKQUYXMTSQIJD-BQSNPHCVSA-O -1 1 489.335 -1.864 10 5 JABEMM C[N+](C)(C)CC[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000033985717 717123886 /nfs/dbraw/zinc/12/38/86/717123886.db2.gz HCKQUYXMTSQIJD-BQSNPHCVSA-O -1 1 489.335 -1.864 10 5 JABEMM C[N+](C)(C)CC[C@@H](O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000033985718 717124277 /nfs/dbraw/zinc/12/42/77/717124277.db2.gz HCKQUYXMTSQIJD-YHALQVAKSA-O -1 1 489.335 -1.864 10 5 JABEMM C[N+](C)(C)CC[C@@H](O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000033985718 717124276 /nfs/dbraw/zinc/12/42/76/717124276.db2.gz HCKQUYXMTSQIJD-YHALQVAKSA-O -1 1 489.335 -1.864 10 5 JABEMM