[
  {
    "molid": "mol20305",
    "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3OC)c2=O)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=[N-])N)cc3OC)c2=O)c1",
        "std_free_energy": 2.7117726802825928,
        "relative_population": 0.46160801300132465
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cccc(S(=O)(=O)[N-]c2cccn(CC(=O)NCc3ccc(C(=N)N)cc3OC)c2=O)c1",
        "std_free_energy": 2.5579018592834473,
        "relative_population": 0.5383919869986753
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1cccc(S(=O)(=O)[N-]c2cccn(CC(=O)NCc3ccc(C(=[N-])N)cc3OC)c2=O)c1",
        "std_free_energy": 9.222393989562988,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]