smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCSc1c2ccc(N(C)C)cc2nc2cc(N(C)C)ccc21 ZINC000071766964 558840803 /nfs/dbraw/zinc/84/08/03/558840803.db2.gz QKWCJRDRBCHTPS-UHFFFAOYSA-N 1 3 410.631 5.344 50 5 HKBAHO