pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.30000019073486	QSARToolbox	-3	-4	COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	mol37956	COc1cc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC
5.69999980926514	QSARToolbox	-2	-3	COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	mol37956	COc1cc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC