pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.45	IUPAC digitized pKa	0	-1	Oc1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.7	IUPAC digitized pKa	0	-1	Oc1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.44	IUPAC digitized pKa	0	-1	Oc1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.56	Datawarrior	0	-1	Oc1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.6	Baltruschat ChEMBL	0	-1	Oc1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.69999980926514	QSARToolbox	0	-1	Oc1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.44000005722046	QSARToolbox	0	-1	Oc1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
1.2	Datawarrior	1	0	Oc1nc(O)c2[nH]cnc2[nH+]1,Oc1nc(O)c2[nH]c[nH+]c2n1,Oc1nc2nc[nH]c2c(O)[nH+]1	Oc1nc(O)c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
0.91	AttenGpKa training set	1	0	Oc1nc(O)c2[nH]cnc2[nH+]1,Oc1nc(O)c2[nH]c[nH+]c2n1,Oc1nc2nc[nH]c2c(O)[nH+]1	Oc1nc(O)c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
-0.29	IUPAC digitized pKa	2	1	Oc1nc(O)c2[nH]c[nH+]c2[nH+]1,Oc1[nH+]c(O)c2[nH]cnc2[nH+]1,Oc1nc2[nH+]c[nH]c2c(O)[nH+]1	Oc1nc(O)c2[nH]cnc2[nH+]1,Oc1nc(O)c2[nH]c[nH+]c2n1,Oc1nc2nc[nH]c2c(O)[nH+]1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.13	IUPAC digitized pKa	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
9.93	IUPAC digitized pKa	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.94	IUPAC digitized pKa	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.08	Datawarrior	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.1199998855591	QSARToolbox	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.12	AttenGpKa training set	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1