pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.62	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1O	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	mol9641	Oc1ccc(Cl)cc1O
8.43	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1O	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	mol9641	Oc1ccc(Cl)cc1O
8.7	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1O	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	mol9641	Oc1ccc(Cl)cc1O
8.525	AttenGpKa training set	0	-1	Oc1ccc(Cl)cc1O	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	mol9641	Oc1ccc(Cl)cc1O
12.55	IUPAC digitized pKa	-1	-2	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	[O-]c1ccc(Cl)cc1[O-]	mol9641	Oc1ccc(Cl)cc1O
11.54	IUPAC digitized pKa	-1	-2	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	[O-]c1ccc(Cl)cc1[O-]	mol9641	Oc1ccc(Cl)cc1O
12.4	IUPAC digitized pKa	-1	-2	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	[O-]c1ccc(Cl)cc1[O-]	mol9641	Oc1ccc(Cl)cc1O
12.045	AttenGpKa training set	-1	-2	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	[O-]c1ccc(Cl)cc1[O-]	mol9641	Oc1ccc(Cl)cc1O