pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.55	Datawarrior	0	-1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	C1COCCOCc2n[n-]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
9.5500002	OCHEM	0	-1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	C1COCCOCc2n[n-]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
9.55000019073486	QSARToolbox	0	-1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	C1COCCOCc2n[n-]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
2.36	Datawarrior	1	0	C1COCCOCc2n[nH]c([nH+]2)COCCOCCO1,C1COCCOCc2nc([nH+][nH]2)COCCOCCO1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
2.3599999	OCHEM	1	0	C1COCCOCc2n[nH]c([nH+]2)COCCOCCO1,C1COCCOCc2nc([nH+][nH]2)COCCOCCO1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1