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(NCCO)C1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2O)CC1 ZINC001470643573 1068797135 /nfs/dbraw/zinc/79/71/35/1068797135.db2.gz HBHXCRLCMZSXBH-UHFFFAOYSA-N -2 0 453.542 1.215 20 10 JDCDRL