pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.05	Datawarrior	1	0	[NH3+]c1ccc2c(c1Br)CCCC2	Nc1ccc2c(c1Br)CCCC2	mol12799	Nc1ccc2c(c1Br)CCCC2
3.04999995231628	QSARToolbox	1	0	[NH3+]c1ccc2c(c1Br)CCCC2	Nc1ccc2c(c1Br)CCCC2	mol12799	Nc1ccc2c(c1Br)CCCC2