pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.47	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]	N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]	mol8489	NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
9.2	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]	N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]	mol8489	NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
1.88	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]	mol8489	NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
2.2	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]	mol8489	NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O