pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.89	OCHEM	0	-1	Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)[O-]	Cc1cnn(O)c1C[C@@H](N)C(=O)[O-],Cc1cnn([O-])c1C[C@@H]([NH3+])C(=O)[O-]	mol16809	Cc1cnn(O)c1CC(N)C(=O)O
2.05	OCHEM	1	0	Cc1c[nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)O	Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)[O-]	mol16809	Cc1cnn(O)c1CC(N)C(=O)O
2.04999995231628	QSARToolbox	1	0	Cc1c[nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)O	Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)[O-]	mol16809	Cc1cnn(O)c1CC(N)C(=O)O
9.81	OCHEM	-1	-2	Cc1cnn(O)c1C[C@@H](N)C(=O)[O-],Cc1cnn([O-])c1C[C@@H]([NH3+])C(=O)[O-]	Cc1cnn([O-])c1C[C@@H](N)C(=O)[O-]	mol16809	Cc1cnn(O)c1CC(N)C(=O)O