pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.47	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc2scc(-c3ccc(Br)cc3)c12,Nc1nc2scc(-c3ccc(Br)cc3)c2c(N)[nH+]1,Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2[nH+]1,Nc1nc([NH3+])c2c(-c3ccc(Br)cc3)csc2n1	Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2n1	mol8008	Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2n1