pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.61	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.66	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.59	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.52	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.45	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.38	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.68	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.5	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.905	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.828	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.744	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.665	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.583	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.509	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.433	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.359	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.296	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.235	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.58	OCHEM	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.5899999	OCHEM	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.6	OCHEM	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.6800000667572	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.60999989509583	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.66000008583069	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.58999991416931	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1