pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.39	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
3.52	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
3.455	OCHEM	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
3.39000010490417	QSARToolbox	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
3.5	AttenGpKa training set	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2