pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.7	OCHEM	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
2.50999999046326	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
2.40000009536743	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
2.425	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.0	OCHEM	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.17000007629395	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
4.98000001907349	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.04	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.105	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1