pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.2	IUPAC digitized pKa	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br
4.21999979019165	QSARToolbox	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br
4.19999980926514	QSARToolbox	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br
4.22	AttenGpKa training set	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br