pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.58	IUPAC digitized pKa	0	-1	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,COc1ccccc1N(CC(=O)O)CC(=O)O	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]	mol11603	COc1ccccc1N(CC(=O)O)CC(=O)O
2.85	AttenGpKa training set	0	-1	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,COc1ccccc1N(CC(=O)O)CC(=O)O	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]	mol11603	COc1ccccc1N(CC(=O)O)CC(=O)O
5.54	AttenGpKa training set	0	-1	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,COc1ccccc1N(CC(=O)O)CC(=O)O	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]	mol11603	COc1ccccc1N(CC(=O)O)CC(=O)O
2.69	IUPAC digitized pKa	1	0	COc1ccccc1[NH+](CC(=O)O)CC(=O)O	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,COc1ccccc1N(CC(=O)O)CC(=O)O	mol11603	COc1ccccc1N(CC(=O)O)CC(=O)O