smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C1=CC(=CC=[N+]2CCC[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])N1 ZINC000030726418 571742257 /nfs/dbraw/zinc/74/22/57/571742257.db2.gz RJIIQBYZGJSODH-QWRGUYRKSA-O -2 0 309.298 -0.342 10 30 endogenous,in-man DBEERL