pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.89	Datawarrior	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-]	CCCC[C@@H](N)C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
9.76	Datawarrior	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-]	CCCC[C@@H](N)C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
9.8249998	OCHEM	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-]	CCCC[C@@H](N)C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
9.8	OCHEM	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-]	CCCC[C@@H](N)C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
2.29	Datawarrior	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
2.39	Datawarrior	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
2.3399999	OCHEM	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
2.3295	OCHEM	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
2.39000010490417	QSARToolbox	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
2.33999991416931	QSARToolbox	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-]	mol13511	CCCCC(N)C(=O)O