pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.16	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.31	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.2	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.247	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.08	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.3	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.34	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.1599998	OCHEM	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.03	OCHEM	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.07	AttenGpKa training set	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
2.89	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.668	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.97	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.7	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.8	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.74	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
3.29	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
3.11	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.86	Datawarrior	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
3.41	OCHEM	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.986666667	AttenGpKa training set	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1