pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.52	IUPAC digitized pKa	0	-1	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O,CC(C)(C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)O	CC(C)(C(=O)[O-])N(CC(=O)O)CC(=O)O,CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)O	mol10701	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O
1.51	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)[O-])N(CC(=O)O)CC(=O)O,CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)O	CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	mol10701	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O
1.50999999046326	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])N(CC(=O)O)CC(=O)O,CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)O	CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	mol10701	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O
11.86	IUPAC digitized pKa	-2	-3	CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	CC(C)(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol10701	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O