pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.97	IUPAC digitized pKa	0	-1	O=C(O)c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-]	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.46	IUPAC digitized pKa	-2	-3	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O,O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
6.43	IUPAC digitized pKa	-4	-5	O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1nc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
4.61	OCHEM	-4	-5	O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1nc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
4.91	IUPAC digitized pKa	-3	-4	O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O,O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
0.5	IUPAC digitized pKa	-1	-2	O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-]	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O