pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.58	IUPAC digitized pKa	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
5.6	IUPAC digitized pKa	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
5.59	OCHEM	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
5.57999992370606	QSARToolbox	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
5.59999990463257	QSARToolbox	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1