smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH+](CCCC)CC1([NH3+])CCCCC1 ZINC000020485750 388772947 /nfs/dbraw/zinc/77/29/47/388772947.db2.gz PXZIVTJHGKICMU-UHFFFAOYSA-N 2 2 240.435 3.550 40 0 BHABLP