pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.05	AttenGpKa training set	1	0	Nc1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1	Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1	mol29972	Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
2.33	AttenGpKa training set	2	1	[NH3+]c1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1	Nc1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1	mol29972	Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1