pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.87	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.67	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.77	OCHEM	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.86999988555908	QSARToolbox	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.67000007629395	QSARToolbox	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.53	AttenGpKa training set	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2