smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000217629241 571601962 /nfs/dbraw/zinc/60/19/62/571601962.db2.gz XWLRTNZHBAPKED-KDKQAMIGSA-N 1 0 507.612 2.318 50 70 KEIARO