pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.46	IUPAC digitized pKa	0	-1	C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O	C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]	mol10241	CC(C(=O)O)N(CC(=O)O)CC(=O)O
1.57	IUPAC digitized pKa	-1	-2	C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]	C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	mol10241	CC(C(=O)O)N(CC(=O)O)CC(=O)O
1.57000005245209	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]	C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	mol10241	CC(C(=O)O)N(CC(=O)O)CC(=O)O
10.47	IUPAC digitized pKa	-2	-3	C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol10241	CC(C(=O)O)N(CC(=O)O)CC(=O)O