smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C([N-]S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1)C(N)=O ZINC000695318802 685783947 /nfs/dbraw/zinc/78/39/47/685783947.db2.gz DQKRFAQCFFRRDR-UHFFFAOYSA-N -1 1 342.742 -1.073 10 5 EABEMM