pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.78999996185303	QSARToolbox	0	-1	C[C@H]1CCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
3.79	AttenGpKa training set	0	-1	C[C@H]1CCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
4.4	OCHEM	-1	-2	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
6.73999977111816	QSARToolbox	-1	-2	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
6.74	AttenGpKa training set	-1	-2	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1