pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.67	Datawarrior	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
5.6700001	OCHEM	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
5.76	Hunt	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
5.67000007629395	QSARToolbox	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
5.64	AttenGpKa training set	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1