pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.5	Datawarrior	1	0	[NH3+]c1cccc2c1CCCC2	Nc1cccc2c1CCCC2	mol1216	Nc1cccc2c1CCCC2
4.47	Hunt	1	0	[NH3+]c1cccc2c1CCCC2	Nc1cccc2c1CCCC2	mol1216	Nc1cccc2c1CCCC2
4.46999979019165	QSARToolbox	1	0	[NH3+]c1cccc2c1CCCC2	Nc1cccc2c1CCCC2	mol1216	Nc1cccc2c1CCCC2