pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.7	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]	[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]	mol30226	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
2.2	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]	mol30226	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
10.1	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol30226	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O