smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1 ZINC000514381939 1059422202 /nfs/dbraw/zinc/42/22/02/1059422202.db2.gz BNIWMEGHZAWPQZ-UHFFFAOYSA-N -2 1 509.650 3.135 20 0 KGADML