smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CCNc1nc(CC2N=NC(=S)N2[N-]C(=O)c2cccc([N+](=O)[O-])c2)cs1 ZINC000028815446 563064473 /nfs/dbraw/zinc/06/44/73/563064473.db2.gz JQLWLYDYLFJXJO-UHFFFAOYSA-N -2 3 449.474 1.793 1 5 IDBFHL