pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.85	IUPAC digitized pKa	0	-1	Nc1nc(N)c2[nH]c(N)nc2n1	Nc1nc(N)c2[n-]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
10.79	Datawarrior	0	-1	Nc1nc(N)c2[nH]c(N)nc2n1	Nc1nc(N)c2[n-]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
6.17	IUPAC digitized pKa	1	0	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	Nc1nc(N)c2[nH]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
6.23	Datawarrior	1	0	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	Nc1nc(N)c2[nH]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
6.23000001907349	QSARToolbox	1	0	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	Nc1nc(N)c2[nH]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
2.31	IUPAC digitized pKa	2	1	Nc1nc2nc([NH3+])nc([NH3+])c2[nH]1,Nc1nc2nc([NH3+])[nH]c2c(N)[nH+]1,Nc1nc([NH3+])nc2nc([NH3+])[nH]c12,Nc1nc([NH3+])c2[nH]c([NH3+])nc2n1	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
2.41	Datawarrior	2	1	Nc1nc2nc([NH3+])nc([NH3+])c2[nH]1,Nc1nc2nc([NH3+])[nH]c2c(N)[nH+]1,Nc1nc([NH3+])nc2nc([NH3+])[nH]c12,Nc1nc([NH3+])c2[nH]c([NH3+])nc2n1	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
2.41000008583069	QSARToolbox	2	1	Nc1nc2nc([NH3+])nc([NH3+])c2[nH]1,Nc1nc2nc([NH3+])[nH]c2c(N)[nH+]1,Nc1nc([NH3+])nc2nc([NH3+])[nH]c12,Nc1nc([NH3+])c2[nH]c([NH3+])nc2n1	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1