pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-4.81	IUPAC digitized pKa	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.67	IUPAC digitized pKa	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.26	IUPAC digitized pKa	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.915	OCHEM	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.84999990463257	QSARToolbox	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.98000001907349	QSARToolbox	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.67000007629395	QSARToolbox	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-5.384	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]