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-])CN(CCCCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn21 ZINC000036184644 563123664 /nfs/dbraw/zinc/12/36/64/563123664.db2.gz NCXBWLQKBKSTHD-UHFFFAOYSA-N -2 3 482.544 2.129 10 5 JEBEHL