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(CCCC(=O)OCC#CC[NH+]1CCCCC1)OCC#CCN1CCCCC1 ZINC000005382550 568965232 /nfs/dbraw/zinc/96/52/32/568965232.db2.gz KDRHJMIDMFKGPQ-UHFFFAOYSA-N 1 3 402.535 2.222 40 30 HEEBHO