pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.86	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.95	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.88	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.73	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.66	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.7	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.9	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
4.245	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
4.149	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
4.058	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.971	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.888	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.807	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.728	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.654	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.582	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.511	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.79	Datawarrior	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.905	OCHEM	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.885	AttenGpKa training set	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1