pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.03	IUPAC digitized pKa	0	-1	CC(C)(S)[C@H]([NH3+])C(=O)[O-]	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
7.90000009536743	QSARToolbox	0	-1	CC(C)(S)[C@H]([NH3+])C(=O)[O-]	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
7.69999980926514	QSARToolbox	0	-1	CC(C)(S)[C@H]([NH3+])C(=O)[O-]	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
7.9	AttenGpKa training set	0	-1	CC(C)(S)[C@H]([NH3+])C(=O)[O-]	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
2.0	QSARToolbox	1	0	CC(C)(S)[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
1.79999995231628	QSARToolbox	1	0	CC(C)(S)[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
1.8	AttenGpKa training set	1	0	CC(C)(S)[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
10.68	IUPAC digitized pKa	-1	-2	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@H](N)C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
10.5	QSARToolbox	-1	-2	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@H](N)C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
10.0	QSARToolbox	-1	-2	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@H](N)C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O