smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]c1ccc(-n2[n-]c(C(=O)[O-])cc2=O)c(S(=O)(=O)[O-])c1 ZINC000005161704 170072270 /nfs/dbraw/zinc/07/22/70/170072270.db2.gz WXQMQGBHEYGHMN-UHFFFAOYSA-N -2 1 299.264 -0.307 10 10 CBCEML