pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.16	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.2	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.22	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.24	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.224	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.272	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.321	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
2.98	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.18	Datawarrior	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
-0.53	Datawarrior	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.1800001	OCHEM	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
-0.52999997	OCHEM	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.16000008583069	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
2.99000000953674	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.11999988555908	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.15	AttenGpKa training set	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1