pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.58	Datawarrior	0	-1	CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.66	Datawarrior	0	-1	CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.6199999	OCHEM	0	-1	CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.7	OCHEM	0	-1	CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.46000003814697	QSARToolbox	0	-1	CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.14000034332275	QSARToolbox	0	-1	CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.25	QSARToolbox	0	-1	CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.14999961853027	QSARToolbox	0	-1	CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.60999965667725	QSARToolbox	0	-1	CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.41	Datawarrior	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.32	Datawarrior	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.365	OCHEM	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.292	OCHEM	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.28999996185303	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.26999998092651	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.30999994277954	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.20000004768372	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O