pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.34	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.38	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.6	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.557	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.488	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.419	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.355	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.291	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.234	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.175	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.12	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.063	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.005	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
1.95	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.49	Datawarrior	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.35	OCHEM	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.36	OCHEM	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.38000011444092	QSARToolbox	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.59999990463257	QSARToolbox	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.33999991416931	QSARToolbox	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1