pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.33	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.39	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
9.108	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.978	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.85	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.727	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.608	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.492	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.38	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.268	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.161	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.056	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
7.955	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.71	Datawarrior	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.49	Organic Oxygen Acids and Nitrogen Bases	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.5	OCHEM	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.315001	OCHEM	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.4	Baltruschat ChEMBL	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.32999992370606	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.30000019073486	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.77999973297119	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.73999977111816	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
9.27999973297119	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
5.6100001335144	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.35999965667725	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.17000007629395	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.60000038146973	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.61999988555908	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
11.8999996185303	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.89999961853027	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.69999980926514	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
5.30000019073486	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.47000026702881	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
7.86999988555908	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.72000026702881	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.44999980926514	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.47999954223633	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.48999977111816	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.4399995803833	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.39999961853027	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.34000015258789	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
6.17000007629395	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.425	AttenGpKa training set	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1