pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.93	OCHEM	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.785	OCHEM	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.63000011444092	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.50999999046326	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.46000003814697	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.51	AttenGpKa training set	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
6.1	OCHEM	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O
6.46000003814697	QSARToolbox	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O
6.59999990463257	QSARToolbox	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O
6.6	AttenGpKa training set	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O