smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NCC[NH+](C)C)c2c(=O)c3cc(O)ccc3oc12 ZINC000005460313 181246316 /nfs/dbraw/zinc/24/63/16/181246316.db2.gz QBUATVGLDZNNBO-UHFFFAOYSA-N 1 3 312.369 2.934 40 5 DFBBHO