pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.22	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)C1CCCCC1	O=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1	mol11422	O=C(O)CN(CC(=O)O)C1CCCCC1
2.15	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)C1CCCCC1	O=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1	mol11422	O=C(O)CN(CC(=O)O)C1CCCCC1
1.62	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)C1CCCCC1	O=C([O-])C[NH+](CC(=O)O)C1CCCCC1	mol11422	O=C(O)CN(CC(=O)O)C1CCCCC1
10.59	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1	O=C([O-])CN(CC(=O)[O-])C1CCCCC1	mol11422	O=C(O)CN(CC(=O)O)C1CCCCC1
10.81	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1	O=C([O-])CN(CC(=O)[O-])C1CCCCC1	mol11422	O=C(O)CN(CC(=O)O)C1CCCCC1