{
  "compounds": [
    {
      "compound_ID": "60",
      "role": "reactant",
      "canonical_SMILES": "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)[C@@H]1CO1",
      "molecular_formula": "C16H20F3NO6S",
      "amount": "113 mg"
    },
    {
      "compound_ID": "86",
      "role": "reactant",
      "canonical_SMILES": "COC(=O)N[C@H](C(=O)NNCc1ccc(OC(F)(F)F)cc1)C(C)(C)C",
      "molecular_formula": "C16H22F3N3O4",
      "amount": "104 mg"
    },
    {
      "compound_ID": "isopropanol",
      "role": "agent",
      "canonical_SMILES": "CC(C)O",
      "molecular_formula": "C3H8O",
      "amount": "4.0 mL"
    },
    {
      "compound_ID": "AcOH",
      "role": "agent",
      "canonical_SMILES": "CC(=O)O",
      "molecular_formula": "C2H4O2",
      "amount": "13.2 mg"
    },
    {
      "compound_ID": "91",
      "role": "product",
      "canonical_SMILES": "COC(=O)N[C@H](C(=O)NN(Cc1ccc(OC(F)(F)F)cc1)C[C@H](O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(C)(C)C",
      "molecular_formula": "C32H42F6N4O10S",
      "amount": "135 mg"
    }
  ],
  "reaction_metadata": {
    "time": "3 days",
    "temperature": "80 °C",
    "yield": "62%",
    "reaction_smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)[C@@H]1CO1.COC(=O)N[C@H](C(=O)NNCc1ccc(OC(F)(F)F)cc1)C(C)(C)C>CC(C)O.CC(=O)O>COC(=O)N[C@H](C(=O)NN(Cc1ccc(OC(F)(F)F)cc1)C[C@H](O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(C)(C)C"
  }
}