smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@@+](C)(Cc1ccccc1)NC(=O)c1ccccc1 ZINC000257842732 717178508 /nfs/dbraw/zinc/17/85/08/717178508.db2.gz KTCIZECZUWZDHY-ZTMGNVKNSA-O 1 0 504.651 4.475 1 50 in-vitro KIGFRO