pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.64	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1	N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	mol29384	NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
1.99	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)O)cc1,[NH3+][C@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-]	NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1	mol29384	NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
10.26	AttenGpKa training set	-1	-2	N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	[NH-]S(=O)(=O)c1ccc(C[C@@H](N)C(=O)[O-])cc1	mol29384	NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O