smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@@H+](CCc2ccc([N+](=O)[O-])cc2)C1)C(C)(C)C ZINC000082152190 563173378 /nfs/dbraw/zinc/17/33/78/563173378.db2.gz QAEZJDXRJBVTSY-XKGZKEIXSA-N 2 1 447.580 1.857 1 5 IDBFMP