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-])c1cc([O-])c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c1C2=O ZINC000022066419 555869249 /nfs/dbraw/zinc/86/92/49/555869249.db2.gz PCIJYIRYSXMDQB-HUTLKBDOSA-N -3 3 460.347 -0.863 10 10 in-vitro JBCEHL