pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.2	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1O	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1O	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
2.20000004768372	QSARToolbox	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1O	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1O	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
11.79	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1O	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1[O-]	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
8.17	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1O	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1O	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
8.17000007629395	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1O	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1O	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O