pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.47	AttenGpKa training set	2	1	NC1=[NH+][C@H]2SC(c3ccc(Br)cc3)=C[C@@H]2C(N)=[NH+]1	NC1=NC(N)=[NH+][C@H]2SC(c3ccc(Br)cc3)=C[C@H]12,NC1=N[C@H]2SC(c3ccc(Br)cc3)=C[C@@H]2C(N)=[NH+]1	mol26344	NC1=NC2SC(c3ccc(Br)cc3)=CC2C(N)=N1