pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.64	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2
4.42	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2
4.53	OCHEM	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2
4.6399998664856	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2
4.54	AttenGpKa training set	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2