pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.85	IUPAC digitized pKa	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
3.57	IUPAC digitized pKa	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.96	Datawarrior	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
3.66	Datawarrior	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.66	Organic Oxygen Acids and Nitrogen Bases	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.7	OCHEM	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.3099999	OCHEM	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
5.02	OCHEM	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.825	AttenGpKa training set	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.95	IUPAC digitized pKa	2	1	[NH3+]c1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc([NH3+])cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.66	IUPAC digitized pKa	2	1	[NH3+]c1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc([NH3+])cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1