smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NCC#CC[NH2+]CCCN1CC1 1642413 169173826 /nfs/dbraw/zinc/17/38/26/169173826.db2.gz NPBPFNWIKSGHFB-UHFFFAOYSA-N 1 3 167.256 -0.756 1 30 ABEFHO