pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.1	IUPAC digitized pKa	1	0	CNc1nc(N(C)C)c(Br)c[nH+]1,CNc1ncc(Br)c(N(C)C)[nH+]1,C[NH2+]c1ncc(Br)c(N(C)C)n1,CNc1ncc(Br)c([NH+](C)C)n1	CNc1ncc(Br)c(N(C)C)n1	mol7158	CNc1ncc(Br)c(N(C)C)n1
6.12	AttenGpKa training set	1	0	CNc1nc(N(C)C)c(Br)c[nH+]1,CNc1ncc(Br)c(N(C)C)[nH+]1,C[NH2+]c1ncc(Br)c(N(C)C)n1,CNc1ncc(Br)c([NH+](C)C)n1	CNc1ncc(Br)c(N(C)C)n1	mol7158	CNc1ncc(Br)c(N(C)C)n1