pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.2	IUPAC digitized pKa	0	-1	Nc1ccc2[nH]cnc2c1	Nc1ccc2[n-]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
13.13	AttenGpKa training set	0	-1	Nc1ccc2[nH]cnc2c1	Nc1ccc2[n-]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.07	IUPAC digitized pKa	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.6	IUPAC digitized pKa	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.11	Datawarrior	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.1100001	OCHEM	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.1	OCHEM	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.1100001335144	QSARToolbox	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
3.04	IUPAC digitized pKa	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
3.3	IUPAC digitized pKa	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
3.07	Datawarrior	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
3.0699999332428	QSARToolbox	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1