pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.79	IUPAC digitized pKa	0	-1	Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1	[O-]c1cc(O)ccc1N=Nc1nc2ccccc2s1,[O-]c1ccc(N=Nc2nc3ccccc3s2)c(O)c1	mol11902	Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1
3.4	IUPAC digitized pKa	1	0	Oc1ccc([NH+]=Nc2nc3ccccc3s2)c(O)c1,Oc1ccc(N=[NH+]c2nc3ccccc3s2)c(O)c1,Oc1ccc(N=Nc2[nH+]c3ccccc3s2)c(O)c1	Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1	mol11902	Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1
10.27	IUPAC digitized pKa	-1	-2	[O-]c1cc(O)ccc1N=Nc1nc2ccccc2s1,[O-]c1ccc(N=Nc2nc3ccccc3s2)c(O)c1	[O-]c1ccc(N=Nc2nc3ccccc3s2)c([O-])c1	mol11902	Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1