smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[N@@H+](C(C)C)C1CCC1 218688372 409514302 /nfs/dbraw/zinc/51/43/02/409514302.db2.gz DXMKBRSWWUYFSM-UHFFFAOYSA-N 1 1 169.312 3.049 10 70 AGIEMO