pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.48	Datawarrior	2	1	[NH3+]CCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	mol15212	NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1
8.73999977111816	QSARToolbox	2	1	[NH3+]CCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	mol15212	NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1