smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(cc(C(=O)[N-]S(=O)(=O)c3cc4ccccc4o3)n2CC(=O)[O-])c1 ZINC000058633687 563145886 /nfs/dbraw/zinc/14/58/86/563145886.db2.gz XOSVMFKSAWOSMH-UHFFFAOYSA-N -2 0 428.422 3.174 1 30 in-vitro IGEFRL