pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.9	IUPAC digitized pKa	0	-1	O=C(O)c1nccnc1C(=O)O	O=C([O-])c1nccnc1C(=O)O	mol3982	O=C(O)c1nccnc1C(=O)O
1.2	AttenGpKa training set	0	-1	O=C(O)c1nccnc1C(=O)O	O=C([O-])c1nccnc1C(=O)O	mol3982	O=C(O)c1nccnc1C(=O)O
-2.0	AttenGpKa training set	1	0	O=C(O)c1ncc[nH+]c1C(=O)O	O=C(O)c1nccnc1C(=O)O	mol3982	O=C(O)c1nccnc1C(=O)O
3.57	IUPAC digitized pKa	-1	-2	O=C([O-])c1nccnc1C(=O)O	O=C([O-])c1nccnc1C(=O)[O-]	mol3982	O=C(O)c1nccnc1C(=O)O
3.41	AttenGpKa training set	-1	-2	O=C([O-])c1nccnc1C(=O)O	O=C([O-])c1nccnc1C(=O)[O-]	mol3982	O=C(O)c1nccnc1C(=O)O