pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.91	IUPAC digitized pKa	2	1	Nc1nc([NH3+])nc(N)c1N=[NH+]c1ccc(Cl)cc1,Nc1nc(N)c(N=[NH+]c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c([NH+]=[NH+]c2ccc(Cl)cc2)c(N)n1,Nc1nc([NH3+])nc([NH3+])c1N=Nc1ccc(Cl)cc1,Nc1nc(N)c(N=[NH+]c2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])[nH+]c(N)c1N=Nc1ccc(Cl)cc1	Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1N=Nc1ccc(Cl)cc1,Nc1nc(N)c(N=[NH+]c2ccc(Cl)cc2)c(N)n1,Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c([NH3+])n1	mol7528	Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(N)n1