pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.2	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1	mol28762	Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
9.0	AttenGpKa training set	-1	-2	Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1	[NH-]S(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol28762	Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1