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+](CCCC)(CCCC)CCSS(C)(=O)=O ZINC000077319675 717134736 /nfs/dbraw/zinc/13/47/36/717134736.db2.gz IYYCETNULNJPMO-UHFFFAOYSA-N 1 0 324.576 3.896 10 50 in-vitro DHGERO