pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.9	OCHEM	0	-1	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	mol32997	CC1(C)C(C(=O)O)CC1C(=O)O
3.57999992370605	QSARToolbox	0	-1	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	mol32997	CC1(C)C(C(=O)O)CC1C(=O)O
4.9	OCHEM	-1	-2	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	mol32997	CC1(C)C(C(=O)O)CC1C(=O)O
5.23999977111816	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	mol32997	CC1(C)C(C(=O)O)CC1C(=O)O