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)CCOC(=O)C[NH3+] 1677405 342957145 /nfs/dbraw/zinc/95/71/45/342957145.db2.gz QJOSIAWZYPKGND-UHFFFAOYSA-N 2 1 161.225 -0.806 40 5 ABBBMP