pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.35	Datawarrior	0	-1	N#CC(C#N)c1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)c1ccc([N+](=O)[O-])cc1	mol13315	N#CC(C#N)c1ccc([N+](=O)[O-])cc1
2.3499999	OCHEM	0	-1	N#CC(C#N)c1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)c1ccc([N+](=O)[O-])cc1	mol13315	N#CC(C#N)c1ccc([N+](=O)[O-])cc1
2.34999990463257	QSARToolbox	0	-1	N#CC(C#N)c1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)c1ccc([N+](=O)[O-])cc1	mol13315	N#CC(C#N)c1ccc([N+](=O)[O-])cc1
2.18	AttenGpKa training set	0	-1	N#CC(C#N)c1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)c1ccc([N+](=O)[O-])cc1	mol13315	N#CC(C#N)c1ccc([N+](=O)[O-])cc1