[
  {
    "molid": "mol19938",
    "smiles": "O=S1(=O)NCN(CCF)c2ccc(Cl)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S1(=O)NCN(CCF)c2ccc(Cl)cc21",
        "std_free_energy": -7.280190944671631,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S1(=O)[N-]CN(CCF)c2ccc(Cl)cc21",
        "std_free_energy": 1.023377776145935,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]