smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)c2c(c1)C(=O)c1cc(CNCCC[NH2+]CCC[NH3+])cc(OC)c1C2=O ZINC000096932561 563198880 /nfs/dbraw/zinc/19/88/80/563198880.db2.gz WDPWTBUMDUYJCF-UHFFFAOYSA-N 2 1 441.528 1.906 1 10 IDCFMP