pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.52	AttenGpKa training set	1	0	C[C@@H]1[NH2+][C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1O	C[C@@H]1N[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1O	mol30316	C[C@@H]1N[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1O