pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.15	IUPAC digitized pKa	1	0	CN(C)c1ncc(Br)c(N)[nH+]1,C[NH+](C)c1ncc(Br)c(N)n1,CN(C)c1nc(N)c(Br)c[nH+]1,CN(C)c1ncc(Br)c([NH3+])n1	CN(C)c1ncc(Br)c(N)n1	mol7002	CN(C)c1ncc(Br)c(N)n1
6.17	AttenGpKa training set	1	0	CN(C)c1ncc(Br)c(N)[nH+]1,C[NH+](C)c1ncc(Br)c(N)n1,CN(C)c1nc(N)c(Br)c[nH+]1,CN(C)c1ncc(Br)c([NH3+])n1	CN(C)c1ncc(Br)c(N)n1	mol7002	CN(C)c1ncc(Br)c(N)n1