pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.99	Datawarrior	1	0	OCCC[n+]1cc(Br)c2ccccc2c1	[O-]CCC[n+]1cc(Br)c2ccccc2c1,OCC[CH-][n+]1cc(Br)c2ccccc2c1	mol15780	OCCC[n+]1cc(Br)c2ccccc2c1
12.0	QSARToolbox	1	0	OCCC[n+]1cc(Br)c2ccccc2c1	[O-]CCC[n+]1cc(Br)c2ccccc2c1,OCC[CH-][n+]1cc(Br)c2ccccc2c1	mol15780	OCCC[n+]1cc(Br)c2ccccc2c1
11.9899997711182	QSARToolbox	1	0	OCCC[n+]1cc(Br)c2ccccc2c1	[O-]CCC[n+]1cc(Br)c2ccccc2c1,OCC[CH-][n+]1cc(Br)c2ccccc2c1	mol15780	OCCC[n+]1cc(Br)c2ccccc2c1