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)(C)CCCCCCCCCCCCCSS(C)(=O)=O ZINC000039001821 717126757 /nfs/dbraw/zinc/12/67/57/717126757.db2.gz HCQJSWUFRMNETG-UHFFFAOYSA-N 1 0 352.630 4.677 1 50 in-vitro FJGFRO