pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.755	IUPAC digitized pKa	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
10.79	IUPAC digitized pKa	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
10.76	IUPAC digitized pKa	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
10.73	IUPAC digitized pKa	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
10.5100002288818	QSARToolbox	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
10.5900001525879	QSARToolbox	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-]	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
8.69	IUPAC digitized pKa	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-]	mol5426	NCCC[C@H](N)C(=O)O
8.66	IUPAC digitized pKa	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-]	mol5426	NCCC[C@H](N)C(=O)O
8.65	IUPAC digitized pKa	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-]	mol5426	NCCC[C@H](N)C(=O)O
8.98	IUPAC digitized pKa	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-]	mol5426	NCCC[C@H](N)C(=O)O
8.69999980926514	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-]	mol5426	NCCC[C@H](N)C(=O)O
8.39000034332275	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-]	mol5426	NCCC[C@H](N)C(=O)O
1.705	IUPAC digitized pKa	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
1.94	IUPAC digitized pKa	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
2.10999989509583	QSARToolbox	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
1.71	AttenGpKa training set	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O