pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.345	IUPAC digitized pKa	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.32	IUPAC digitized pKa	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.3	IUPAC digitized pKa	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.35	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.34500002861023	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.3199999332428	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.29999995231628	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.31	AttenGpKa training set	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N