pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.88	IUPAC digitized pKa	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
5.38	IUPAC digitized pKa	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
4.98	IUPAC digitized pKa	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
5.11	IUPAC digitized pKa	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
5.0	IUPAC digitized pKa	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
5.04	Datawarrior	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
4.7	OCHEM	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
4.98000001907349	QSARToolbox	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
5.1100001335144	QSARToolbox	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
4.835	AttenGpKa training set	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
2.65	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.41	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.239	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.5	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.3	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.4	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.46	Datawarrior	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.7	OCHEM	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.40000009536743	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.29999995231628	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.41000008583069	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.496666667	AttenGpKa training set	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1