pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.3	IUPAC digitized pKa	0	-1	NC(=O)C[NH+](CC(=O)[O-])CC(=O)O,NC(=O)CN(CC(=O)O)CC(=O)O	NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
2.29	Datawarrior	0	-1	NC(=O)C[NH+](CC(=O)[O-])CC(=O)O,NC(=O)CN(CC(=O)O)CC(=O)O	NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
2.29999995231628	QSARToolbox	0	-1	NC(=O)C[NH+](CC(=O)[O-])CC(=O)O,NC(=O)CN(CC(=O)O)CC(=O)O	NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.85	IUPAC digitized pKa	-1	-2	NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.62	IUPAC digitized pKa	-1	-2	NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.45	IUPAC digitized pKa	-1	-2	NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.6	IUPAC digitized pKa	-1	-2	NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.55999994277954	QSARToolbox	-1	-2	NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.59999990463257	QSARToolbox	-1	-2	NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O