pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	Datawarrior	0	-1	O=C1OCC(O)=C1O	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	mol12333	O=C1OCC(O)=C1O
4.4000001	OCHEM	0	-1	O=C1OCC(O)=C1O	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	mol12333	O=C1OCC(O)=C1O
4.40000009536743	QSARToolbox	0	-1	O=C1OCC(O)=C1O	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	mol12333	O=C1OCC(O)=C1O
11.5	AttenGpKa training set	-1	-2	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	O=C1OCC([O-])=C1[O-]	mol12333	O=C1OCC(O)=C1O