pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.05	Datawarrior	0	-1	O=C([O-])c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	O=C([O-])c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol14998	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
7.0500002	OCHEM	0	-1	O=C([O-])c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	O=C([O-])c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol14998	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
7.05000019073486	QSARToolbox	0	-1	O=C([O-])c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	O=C([O-])c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol14998	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2