pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.17	IUPAC digitized pKa	1	0	Nc1nc(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Br,Nc1nc(N)c(Br)c([NH3+])n1	Nc1nc(N)c(Br)c(N)n1	mol7525	Nc1nc(N)c(Br)c(N)n1
5.17000007629395	QSARToolbox	1	0	Nc1nc(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Br,Nc1nc(N)c(Br)c([NH3+])n1	Nc1nc(N)c(Br)c(N)n1	mol7525	Nc1nc(N)c(Br)c(N)n1
-0.300000011920929	QSARToolbox	2	1	Nc1nc([NH3+])c(Br)c([NH3+])n1,Nc1[nH+]c(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])[nH+]c(N)c1Br,Nc1nc(N)c(Br)c([NH3+])[nH+]1,Nc1nc([NH3+])nc([NH3+])c1Br	Nc1nc(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Br,Nc1nc(N)c(Br)c([NH3+])n1	mol7525	Nc1nc(N)c(Br)c(N)n1