pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.57	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.52	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.6	Datawarrior	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.56	OCHEM	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.5999999	OCHEM	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.61	OCHEM	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.6100001335144	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.57000017166138	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.51999998092651	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.72	AttenGpKa training set	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1