pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.1	Datawarrior	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
4.0	Datawarrior	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
4.5500002	OCHEM	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
5.19999980926514	QSARToolbox	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
5.2	AttenGpKa training set	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1