pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.48	IUPAC digitized pKa	0	-1	CNc1nc(O)cnc1C(N)=O	CNc1nc([O-])cnc1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O
7.48000001907349	QSARToolbox	0	-1	CNc1nc(O)cnc1C(N)=O	CNc1nc([O-])cnc1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O
-0.92	IUPAC digitized pKa	2	1	C[NH2+]c1[nH+]c(O)cnc1C(N)=O,C[NH2+]c1nc(O)c[nH+]c1C(N)=O,CNc1[nH+]c(O)c[nH+]c1C(N)=O	C[NH2+]c1nc(O)cnc1C(N)=O,CNc1[nH+]c(O)cnc1C(N)=O,CNc1nc(O)c[nH+]c1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O
-0.920000016689301	QSARToolbox	2	1	C[NH2+]c1[nH+]c(O)cnc1C(N)=O,C[NH2+]c1nc(O)c[nH+]c1C(N)=O,CNc1[nH+]c(O)c[nH+]c1C(N)=O	C[NH2+]c1nc(O)cnc1C(N)=O,CNc1[nH+]c(O)cnc1C(N)=O,CNc1nc(O)c[nH+]c1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O