pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.13	Datawarrior	2	1	[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)O	NNC(=O)C[C@@H]([NH2+]CCO)C(=O)O,[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]	mol13708	NNC(=O)CC(NCCO)C(=O)O
2.1300001	OCHEM	2	1	[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)O	NNC(=O)C[C@@H]([NH2+]CCO)C(=O)O,[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]	mol13708	NNC(=O)CC(NCCO)C(=O)O
2.13000011444092	QSARToolbox	2	1	[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)O	NNC(=O)C[C@@H]([NH2+]CCO)C(=O)O,[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]	mol13708	NNC(=O)CC(NCCO)C(=O)O