smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(C(=O)C[NH+]4CCCC4)CC3)CC2)cc1 ZINC000728715328 1067951394 /nfs/dbraw/zinc/95/13/94/1067951394.db2.gz XDUPNVDXAOBOPD-UHFFFAOYSA-N 2 1 458.607 0.767 20 10 JCCDMP