pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.71	AttenGpKa training set	1	0	C[C@@]1(Cc2ccccc2)C(=O)NC(=[OH+])[C@@H]1C(=O)O,C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(O)=[OH+],C[C@@]1(Cc2ccccc2)C(=[OH+])NC(=O)[C@@H]1C(=O)O	C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)O	mol11873	CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O
9.34	AttenGpKa training set	-1	-2	C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)[O-]	C[C@@]1(Cc2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)[O-]	mol11873	CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O