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-])C1CCN(c2nc3ccc([N+](=O)[O-])cc3nc2N2CCC(C(=O)[O-])CC2)CC1 ZINC000072141555 563164736 /nfs/dbraw/zinc/16/47/36/563164736.db2.gz KKBSIBMOIYFEIL-UHFFFAOYSA-N -2 0 429.433 2.140 1 5 IEBFRL