smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)([NH3+])CCS(N)(=O)=O 1563967 342947503 /nfs/dbraw/zinc/94/75/03/342947503.db2.gz BHLJGBJTTKEYDM-UHFFFAOYSA-N 2 0 168.242 -1.775 40 5 AABBRP