pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.8099999	OCHEM	1	0	Nc1n[nH]c(N)c1N=[NH+]c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(O)cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc(O)cc1,Nc1n[nH]c([NH3+])c1N=Nc1ccc(O)cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc(O)cc1	Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1	mol32459	Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1
3.48	OCHEM	2	1	[NH3+]c1n[nH]c([NH3+])c1N=Nc1ccc(O)cc1,Nc1n[nH]c([NH3+])c1N=[NH+]c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1N=[NH+]c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1[NH+]=[NH+]c1ccc([O-])cc1,Nc1n[nH]c(N)c1[NH+]=[NH+]c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1[NH+]=[NH+]c1ccc([O-])cc1	Nc1n[nH]c(N)c1N=[NH+]c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(O)cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc(O)cc1,Nc1n[nH]c([NH3+])c1N=Nc1ccc(O)cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc(O)cc1	mol32459	Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1