pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.39	IUPAC digitized pKa	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.546	IUPAC digitized pKa	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.55	OCHEM	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
5.55999994277954	QSARToolbox	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.54999995231628	QSARToolbox	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.477	AttenGpKa training set	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1