pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.52999997138977	QSARToolbox	0	-1	C[C@@H]1CCCCC1(CC(=O)O)CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
3.53	AttenGpKa training set	0	-1	C[C@@H]1CCCCC1(CC(=O)O)CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
3.83	OCHEM	-1	-2	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)[O-]	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
6.8899998664856	QSARToolbox	-1	-2	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)[O-]	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
6.89	AttenGpKa training set	-1	-2	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)[O-]	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O