pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.35	Datawarrior	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.26	OCHEM	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.3499999	OCHEM	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.25	OCHEM	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.78	Baltruschat ChEMBL	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.38	Baltruschat ChEMBL	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.39	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
1.58	Datawarrior	1	0	CC(=O)NS(=O)(=O)c1ccc([NH3+])cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
1.76	OCHEM	1	0	CC(=O)NS(=O)(=O)c1ccc([NH3+])cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
1.78	AttenGpKa training set	1	0	CC(=O)NS(=O)(=O)c1ccc([NH3+])cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1