pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.0	Baltruschat ChEMBL	0	-1	N=C(N)NS(=O)(=O)c1ccc(N)cc1	[N-]=C(N)NS(=O)(=O)c1ccc(N)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N)cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
11.25	AttenGpKa training set	0	-1	N=C(N)NS(=O)(=O)c1ccc(N)cc1	[N-]=C(N)NS(=O)(=O)c1ccc(N)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N)cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
2.75	IUPAC digitized pKa	1	0	NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1	N=C(N)NS(=O)(=O)c1ccc(N)cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
4.75	AttenGpKa training set	1	0	NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1	N=C(N)NS(=O)(=O)c1ccc(N)cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
0.48	IUPAC digitized pKa	2	1	NC(=[NH2+])NS(=O)(=O)c1ccc([NH3+])cc1	NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
2.48	AttenGpKa training set	2	1	NC(=[NH2+])NS(=O)(=O)c1ccc([NH3+])cc1	NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1