pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.98	AttenGpKa training set	1	0	Nc1nc([NH3+])cc(SCC(=O)c2ccc(Br)cc2)n1,Nc1cc(SCC(=O)c2ccc(Br)cc2)[nH+]c(N)n1,Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)[nH+]1,Nc1cc(SCC(=O)c2ccc(Br)cc2)nc([NH3+])n1	Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)n1	mol25850	Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)n1