pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.51	AttenGpKa training set	0	-1	CC[C@@H](Nc1ccccc1)C(=O)O,CC[C@@H]([NH2+]c1ccccc1)C(=O)[O-]	CC[C@@H](Nc1ccccc1)C(=O)[O-]	mol23341	CCC(Nc1ccccc1)C(=O)O