smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000013550850 560219782 /nfs/dbraw/zinc/21/97/82/560219782.db2.gz ULWWOIRVCLMNOB-YBXAARCKSA-N -2 0 381.230 -1.110 40 5 in-vitro GABBRL