pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.49	OCHEM	0	-1	C[C@H]1CCCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
3.49000000953674	QSARToolbox	0	-1	C[C@H]1CCCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
5.78	OCHEM	-1	-2	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
6.80000019073486	QSARToolbox	-1	-2	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
7.08	AttenGpKa training set	-1	-2	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1