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)CCCCCCCCCCCCCCCCCCSS(C)(=O)=O ZINC000084651912 717135707 /nfs/dbraw/zinc/13/57/07/717135707.db2.gz YDOZQGXIFRJMGX-UHFFFAOYSA-N 1 0 422.765 6.627 1 50 HKGFRO