[
  {
    "molid": "mol21609",
    "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1",
        "std_free_energy": -4.0900163650512695,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=[N-])N)c4)C3=O)cc2c1",
        "std_free_energy": 3.8675198554992676,
        "relative_population": 0.8960273825682955
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)[N-][C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1",
        "std_free_energy": 6.021363258361816,
        "relative_population": 0.10397261743170438
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]