pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.09	IUPAC digitized pKa	0	-1	O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
7.6	IUPAC digitized pKa	0	-1	O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.3	IUPAC digitized pKa	0	-1	O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.3000002	OCHEM	0	-1	O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.30000019073486	QSARToolbox	0	-1	O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
7.98999977111816	QSARToolbox	0	-1	O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.09000015258789	QSARToolbox	0	-1	O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
6.61999988555908	QSARToolbox	0	-1	O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.13	AttenGpKa training set	0	-1	O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
3.75	IUPAC digitized pKa	1	0	O=C(NO)c1ccc[nH+]c1	O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1
3.19000005722046	QSARToolbox	1	0	O=C(NO)c1ccc[nH+]c1	O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1
3.41000008583069	QSARToolbox	1	0	O=C(NO)c1ccc[nH+]c1	O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1
3.08	AttenGpKa training set	1	0	O=C(NO)c1ccc[nH+]c1	O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1