pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.69	AttenGpKa training set	0	-1	C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O,C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-]	mol22546	C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O
6.82	AttenGpKa training set	-1	-2	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O,C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-]	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22546	C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O