pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.2	AttenGpKa training set	-1	-2	CC1(C)CC(=O)C([C@@H]2NC([S-])=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)[C-]([C@@H]2NC(S)=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[N-]C(S)=Nc3nccnc32)C(=O)C1	CC1(C)[CH-]C(=O)[C-]([C@@H]2NC(S)=Nc3nccnc32)C(=O)C1,CC1(C)[CH-]C(=O)C([C@@H]2NC(S)=Nc3nccnc32)C(=O)[CH-]1,CC1(C)CC(=O)[C-]([C@@H]2[N-]C(S)=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[N-]C([S-])=Nc3nccnc32)C(=O)C1	mol26342	CC1(C)CC(=O)C(C2NC(S)=Nc3nccnc32)C(=O)C1