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-])CNS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000021010817 171286569 /nfs/dbraw/zinc/28/65/69/171286569.db2.gz UDAWAGDQLHZJRT-UHFFFAOYSA-N -2 0 276.226 -0.337 10 5 CBBERL