pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.99	IUPAC digitized pKa	1	0	Nc1nc([NH3+])c2c(n1)Nc1ccccc1S2,Nc1nc(N)c2c([nH+]1)Nc1ccccc1S2,Nc1nc([NH3+])nc2c1Sc1ccccc1N2,Nc1nc2c(c(N)[nH+]1)Sc1ccccc1N2,Nc1nc(N)c2c(n1)[NH2+]c1ccccc1S2	Nc1nc(N)c2c(n1)Nc1ccccc1S2	mol8416	Nc1nc(N)c2c(n1)Nc1ccccc1S2