pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.59999990463257	QSARToolbox	-1	-2	COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)O)CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)O)OCCN(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCC[NH+](CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	mol37957	COc1cc(C(COCCN(CC(=O)O)CC(=O)O)OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC