smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N-]S(=O)(=O)c2ccc(C)cc2)c(C(=O)c2ccc(Cl)cc2)cc1OC ZINC000004244697 568939850 /nfs/dbraw/zinc/93/98/50/568939850.db2.gz IZAPTJQKKWWMFX-UHFFFAOYSA-N -1 0 445.924 4.697 30 10 IJCCRM