smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1c(=O)[n-]c(=O)[nH]c1C(=O)OCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000012555514 553393595 /nfs/dbraw/zinc/39/35/95/553393595.db2.gz YZCUZSGZFLHURV-UHFFFAOYSA-N -1 3 507.051 0.874 50 5 KCBAHM