pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.607	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.67	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.92	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.69	Datawarrior	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.61	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.920000016689301	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.560000002384186	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.670000016689301	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.610000014305115	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.645	AttenGpKa training set	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1