pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.27	Datawarrior	0	-1	O=C(O)c1nc[nH]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
4.55000019073486	QSARToolbox	0	-1	O=C(O)c1nc[nH]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
2.93	AttenGpKa training set	0	-1	O=C(O)c1nc[nH]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
-1.53	AttenGpKa training set	1	0	O=C(O)c1[nH]c[nH+]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
13.42	AttenGpKa training set	-2	-3	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	O=C([O-])c1nc[n-]c1C(=O)[O-]	mol14153	O=C(O)c1nc[nH]c1C(=O)O
8.49	Datawarrior	-1	-2	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
8.4899998	OCHEM	-1	-2	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
9.18000030517578	QSARToolbox	-1	-2	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
8.04	AttenGpKa training set	-1	-2	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O