pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.93	Datawarrior	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-]	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
8.79	Datawarrior	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-]	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
8.82	OCHEM	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-]	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
8.81999969482422	QSARToolbox	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-]	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
8.72999954223633	QSARToolbox	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-]	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
2.14	Datawarrior	1	0	NC(=O)C[C@@H]([NH3+])C(=O)O	NC(=O)C[C@@H]([NH3+])C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
2.16000008583069	QSARToolbox	1	0	NC(=O)C[C@@H]([NH3+])C(=O)O	NC(=O)C[C@@H]([NH3+])C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
2.09999990463257	QSARToolbox	1	0	NC(=O)C[C@@H]([NH3+])C(=O)O	NC(=O)C[C@@H]([NH3+])C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
2.02	Datawarrior	2	1	NC(=[OH+])C[C@@H]([NH3+])C(=O)O	NC(=O)C[C@@H]([NH3+])C(=O)O	mol13495	NC(=O)CC(N)C(=O)O
2.01999998092651	QSARToolbox	2	1	NC(=[OH+])C[C@@H]([NH3+])C(=O)O	NC(=O)C[C@@H]([NH3+])C(=O)O	mol13495	NC(=O)CC(N)C(=O)O
11.85	Datawarrior	-1	-2	NC(=O)C[C@@H](N)C(=O)[O-]	[NH-]C(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O