pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.58	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.6	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.53	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.46	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.39	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.34	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.21	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.54	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.55	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.853	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.764	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.683	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.602	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.527	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.449	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.377	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.305	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.234	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.166	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.41	Datawarrior	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.4100001	OCHEM	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.59	OCHEM	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.52	AttenGpKa training set	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1