pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6799998	OCHEM	1	0	Nc1n[nH]c(N)c1N=[NH+]c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1N=Nc1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc(C(=O)O)cc1	Nc1n[nH]c([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1N=Nc1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1	mol32268	Nc1n[nH]c(N)c1N=Nc1ccc(C(=O)O)cc1
3.4000001	OCHEM	1	0	Nc1n[nH]c(N)c1N=[NH+]c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1N=Nc1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc(C(=O)O)cc1	Nc1n[nH]c([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1N=Nc1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1	mol32268	Nc1n[nH]c(N)c1N=Nc1ccc(C(=O)O)cc1