pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.03	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.96	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
3.022	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.9	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.86	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
3.0	Datawarrior	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
0.4	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.995	OCHEM	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.96000003814697	QSARToolbox	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
3.04999995231628	QSARToolbox	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
3.29999995231628	QSARToolbox	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.93	AttenGpKa training set	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]