pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.12	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.14	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.19	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.3	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.38	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.53	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.65	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.24	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.155	OCHEM	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.11999988555908	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.19000005722046	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.23	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC