pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.98000001907349	QSARToolbox	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
2.33999991416931	QSARToolbox	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
2.34	AttenGpKa training set	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
2.98	AttenGpKa training set	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
7.75	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)[O-]	O=C([O-])CN(CC(=O)[O-])c1ccccc1C(=O)[O-]	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O