pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.96	AttenGpKa training set	0	-1	CC1=Nc2nccnc2[C@@H](O)N1	CC1=Nc2nccnc2[C@@H](O)[N-]1,CC1=Nc2nccnc2[C-](O)N1	mol26211	CC1=Nc2nccnc2[C@@H](O)N1
5.45	AttenGpKa training set	1	0	CC1=[NH+]c2nccnc2[C@@H](O)N1,CC1=Nc2ncc[nH+]c2[C@@H](O)N1,CC1=Nc2[nH+]ccnc2[C@@H](O)N1	CC1=Nc2nccnc2[C@@H](O)N1	mol26211	CC1=Nc2nccnc2[C@@H](O)N1