pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.38	IUPAC digitized pKa	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.35	IUPAC digitized pKa	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.168	IUPAC digitized pKa	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.36	Datawarrior	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.36000001	OCHEM	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.365	OCHEM	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.349999994039536	QSARToolbox	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.379999995231628	QSARToolbox	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.46	AttenGpKa training set	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br