pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.85	Datawarrior	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1	O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
5.80000019073486	QSARToolbox	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1	O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
5.90000009536743	QSARToolbox	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1	O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
5.8	AttenGpKa training set	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1	O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
3.5	Datawarrior	1	0	O=C(O)/C=C/c1c[nH]c[nH+]1	O=C([O-])/C=C/c1c[nH]c[nH+]1	mol12977	O=C(O)/C=C/c1c[nH]cn1
3.43	AttenGpKa training set	1	0	O=C(O)/C=C/c1c[nH]c[nH+]1	O=C([O-])/C=C/c1c[nH]c[nH+]1	mol12977	O=C(O)/C=C/c1c[nH]cn1
13.0	AttenGpKa training set	-1	-2	O=C([O-])/C=C/c1c[nH]cn1	O=C([O-])/C=C/c1c[n-]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1