smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2ccc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1 ZINC000040939312 563113282 /nfs/dbraw/zinc/11/32/82/563113282.db2.gz GFLWOSXFPVPSKP-UHFFFAOYSA-N 1 0 449.020 2.598 20 10 IFCDRO