pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.28	Datawarrior	0	-1	NC1=NS(=O)(=O)Nc2nc[nH]c21	NC1=NS(=O)(=O)[N-]c2nc[nH]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
4.2800002	OCHEM	0	-1	NC1=NS(=O)(=O)Nc2nc[nH]c21	NC1=NS(=O)(=O)[N-]c2nc[nH]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
0.28	Datawarrior	1	0	NC1=NS(=O)(=O)Nc2[nH+]c[nH]c21,NC1=NS(=O)(=O)[NH2+]c2nc[nH]c21,NC1=[NH+]S(=O)(=O)Nc2nc[nH]c21	NC1=NS(=O)(=O)Nc2nc[nH]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
0.280000001192093	QSARToolbox	1	0	NC1=NS(=O)(=O)Nc2[nH+]c[nH]c21,NC1=NS(=O)(=O)[NH2+]c2nc[nH]c21,NC1=[NH+]S(=O)(=O)Nc2nc[nH]c21	NC1=NS(=O)(=O)Nc2nc[nH]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
12.21	Datawarrior	-1	-2	NC1=NS(=O)(=O)[N-]c2nc[nH]c21	NC1=NS(=O)(=O)[N-]c2nc[n-]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21