pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.626	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.654	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.47	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.58	Datawarrior	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.63	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.5799999	OCHEM	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.64	OCHEM	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.47000002861023	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.63000011444092	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.65000009536743	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.62599992752075	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.65400004386902	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.57	AttenGpKa training set	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1