pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.77	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1	Nc1ccc(S(=O)(=O)Nc2nnc[n-]2)cc1,Nc1ccc(S(=O)(=O)[N-]c2nnc[nH]2)cc1	mol28429	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1
2.15	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1,Nc1ccc(S(=O)(=O)Nc2n[nH+]c[nH]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nnc[nH]2)cc1,Nc1ccc(S(=O)(=O)Nc2[nH]cn[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1	mol28429	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1