smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1cccc2c1cccc2S(=O)(=O)NCCC[NH2+]CCCC[NH2+]CCCN ZINC000027717563 563045809 /nfs/dbraw/zinc/04/58/09/563045809.db2.gz NSUSGNAFCIMCDH-UHFFFAOYSA-N 2 3 435.638 1.882 10 0 in-vitro IDAEHP