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-])[C@@H]1O[C@H](OC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000077312901 569706007 /nfs/dbraw/zinc/70/60/07/569706007.db2.gz IKYQBZPCZQHNKI-ZIKOTGLESA-N -3 3 460.347 -1.078 10 10 in-vitro JACEHL