pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.19	AttenGpKa training set	2	1	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=[OH+])[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)[O-]	mol30159	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)C2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O