pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.35	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
1.35000002384186	QSARToolbox	0	-1	O=C(O)c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
0.95	AttenGpKa training set	0	-1	O=C(O)c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.87	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.73	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.69	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.6	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.73000001907349	QSARToolbox	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.605	AttenGpKa training set	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.74	IUPAC digitized pKa	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.51	IUPAC digitized pKa	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.61	IUPAC digitized pKa	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.45	IUPAC digitized pKa	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.51000022888184	QSARToolbox	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.11	AttenGpKa training set	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O