pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.95	IUPAC digitized pKa	0	-1	Cn1cnc2nc(N)nc(O)c21	Cn1cnc2nc(N)nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
8.43	Datawarrior	0	-1	Cn1cnc2nc(N)nc(O)c21	Cn1cnc2nc(N)nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
8.4300003	OCHEM	0	-1	Cn1cnc2nc(N)nc(O)c21	Cn1cnc2nc(N)nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
3.5	IUPAC digitized pKa	1	0	Cn1cnc2nc([NH3+])nc(O)c21,Cn1c[nH+]c2nc(N)nc(O)c21,Cn1cnc2[nH+]c(N)nc(O)c21,Cn1cnc2nc(N)[nH+]c(O)c21	Cn1cnc2nc(N)nc(O)c21	mol8253	Cn1cnc2nc(N)nc(O)c21
3.57	Datawarrior	1	0	Cn1cnc2nc([NH3+])nc(O)c21,Cn1c[nH+]c2nc(N)nc(O)c21,Cn1cnc2[nH+]c(N)nc(O)c21,Cn1cnc2nc(N)[nH+]c(O)c21	Cn1cnc2nc(N)nc(O)c21	mol8253	Cn1cnc2nc(N)nc(O)c21
3.5699999	OCHEM	1	0	Cn1cnc2nc([NH3+])nc(O)c21,Cn1c[nH+]c2nc(N)nc(O)c21,Cn1cnc2[nH+]c(N)nc(O)c21,Cn1cnc2nc(N)[nH+]c(O)c21	Cn1cnc2nc(N)nc(O)c21	mol8253	Cn1cnc2nc(N)nc(O)c21
3.64000010490417	QSARToolbox	1	0	Cn1cnc2nc([NH3+])nc(O)c21,Cn1c[nH+]c2nc(N)nc(O)c21,Cn1cnc2[nH+]c(N)nc(O)c21,Cn1cnc2nc(N)[nH+]c(O)c21	Cn1cnc2nc(N)nc(O)c21	mol8253	Cn1cnc2nc(N)nc(O)c21