smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NS(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)c(C(=O)[O-])cc1OC ZINC000097101786 558994129 /nfs/dbraw/zinc/99/41/29/558994129.db2.gz GQQUIEHQIBTMPQ-UHFFFAOYSA-N -1 2 422.375 0.540 50 0 HCAALM