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)N1CCN(c2ccc([N+](=O)[O-])cc2C(c2c([O-])n(C)c(=O)n(C)c2=O)c2c(O)n(C)c(=O)n(C)c2=O)CC1 ZINC000101551691 554796446 /nfs/dbraw/zinc/79/64/46/554796446.db2.gz YSPISPJXNPHIDP-UHFFFAOYSA-N -1 2 601.573 -0.741 50 5 KBBALM