pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.83	IUPAC digitized pKa	1	0	CC1(C)CC(=O)C([C@@H]2NC(N)=[NH+]c3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3ncc[nH+]c32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3[nH+]ccnc32)C(=O)C1	CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3nccnc32)C(=O)C1	mol8048	CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1
8.88	AttenGpKa training set	1	0	CC1(C)CC(=O)C([C@@H]2NC(N)=[NH+]c3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3ncc[nH+]c32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3[nH+]ccnc32)C(=O)C1	CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3nccnc32)C(=O)C1	mol8048	CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1