pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.91	AttenGpKa training set	0	-1	C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O	C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)O,C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)[O-]	mol22591	C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O
5.41	AttenGpKa training set	-1	-2	C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)O,C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)[O-]	C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)[O-]	mol22591	C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O