pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.84	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C(=O)O)c1ccccc1,C[C@]1(C(=O)O)C[C@]1(C(=O)[O-])c1ccccc1	C[C@]1(C(=O)[O-])C[C@]1(C(=O)[O-])c1ccccc1	mol22621	C[C@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1
6.28	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C(=O)O)c1ccccc1,C[C@]1(C(=O)O)C[C@]1(C(=O)[O-])c1ccccc1	C[C@]1(C(=O)[O-])C[C@]1(C(=O)[O-])c1ccccc1	mol22621	C[C@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1