pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.31	IUPAC digitized pKa	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.23	IUPAC digitized pKa	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.26	IUPAC digitized pKa	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.15	IUPAC digitized pKa	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.36	Datawarrior	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.0	OCHEM	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.3599997	OCHEM	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.245	OCHEM	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.3100004196167	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.22999954223633	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.26000022888184	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
8.35999965667725	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.24	AttenGpKa training set	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO