smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(OCC(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c2cccc(C)c2[nH+]1 ZINC000217430619 569445632 /nfs/dbraw/zinc/44/56/32/569445632.db2.gz CRKIGJAFKJENML-UHFFFAOYSA-N 1 2 447.604 5.793 40 70 IKIBLO