[
  {
    "molid": "mol20320",
    "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1",
        "std_free_energy": -5.434732437133789,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cccc(S(=O)(=O)[N-]c2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1",
        "std_free_energy": -1.3506355285644531,
        "relative_population": 0.9444294302216765
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=[N-])N)cs3)c2=O)c1",
        "std_free_energy": 1.4822916984558105,
        "relative_population": 0.055570569778323434
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]