pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.92	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.97	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.55	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.404	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.268	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.133	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.005	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.883	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.759	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.632	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.518	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.406	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.297	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.96	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.88	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.17	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.05	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.78	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.58	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.4	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.04	Datawarrior	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.776	OCHEM	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
5.19999980926514	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.14000034332275	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.06999969482422	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
10.0	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.44999980926514	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.88000011444092	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.89999961853027	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.9399995803833	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.68000030517578	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.03999996185303	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.85999965667725	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.97000026702881	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO