pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.84	Datawarrior	0	-1	NC(=S)c1ccc([N+](=O)[O-])cc1	[NH-]C(=S)c1ccc([N+](=O)[O-])cc1	mol12607	NC(=S)c1ccc([N+](=O)[O-])cc1
11.8400001525879	QSARToolbox	0	-1	NC(=S)c1ccc([N+](=O)[O-])cc1	[NH-]C(=S)c1ccc([N+](=O)[O-])cc1	mol12607	NC(=S)c1ccc([N+](=O)[O-])cc1
-4.02	AttenGpKa training set	1	0	NC(=[SH+])c1ccc([N+](=O)[O-])cc1	NC(=S)c1ccc([N+](=O)[O-])cc1	mol12607	NC(=S)c1ccc([N+](=O)[O-])cc1