pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.76	OCHEM	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	NCCC[C@H](N)C(=O)[O-]	mol33014	NCCCC(N)C(=O)O
8.65	OCHEM	1	0	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	mol33014	NCCCC(N)C(=O)O
8.64999961853027	QSARToolbox	1	0	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	mol33014	NCCCC(N)C(=O)O
8.75	QSARToolbox	1	0	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	mol33014	NCCCC(N)C(=O)O
8.61999988555908	QSARToolbox	1	0	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	mol33014	NCCCC(N)C(=O)O
1.94	OCHEM	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol33014	NCCCC(N)C(=O)O
1.94000005722046	QSARToolbox	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol33014	NCCCC(N)C(=O)O
1.71000003814697	QSARToolbox	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol33014	NCCCC(N)C(=O)O
1.75999999046326	QSARToolbox	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol33014	NCCCC(N)C(=O)O