pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
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-]	mol22569	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O
3.63	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-]	mol22569	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O
6.46	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-]	mol22569	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O