pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.81	IUPAC digitized pKa	0	-1	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.6800000667572	QSARToolbox	0	-1	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.3	IUPAC digitized pKa	1	0	CC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.22	IUPAC digitized pKa	-1	-2	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.0	IUPAC digitized pKa	-1	-2	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O