pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.53	Datawarrior	2	1	[NH3+]CCC[n+]1cc(Br)c2ccccc2c1	NCCC[n+]1cc(Br)c2ccccc2c1	mol15714	NCCC[n+]1cc(Br)c2ccccc2c1
9.5299997	OCHEM	2	1	[NH3+]CCC[n+]1cc(Br)c2ccccc2c1	NCCC[n+]1cc(Br)c2ccccc2c1	mol15714	NCCC[n+]1cc(Br)c2ccccc2c1
8.86999988555908	QSARToolbox	2	1	[NH3+]CCC[n+]1cc(Br)c2ccccc2c1	NCCC[n+]1cc(Br)c2ccccc2c1	mol15714	NCCC[n+]1cc(Br)c2ccccc2c1