pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.1	OCHEM	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
5.0	OCHEM	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
5.94000005722046	QSARToolbox	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
6.19999980926514	QSARToolbox	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
6.2	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
3.94000005722046	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol9580	CC(C(=O)O)C(C)C(=O)O
3.76999998092651	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol9580	CC(C(=O)O)C(C)C(=O)O
3.94	AttenGpKa training set	-1	-2	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol9580	CC(C(=O)O)C(C)C(=O)O