[
  {
    "molid": "mol17021",
    "smiles": "CN1C=CN(C2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C=CN([C@@H]2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
        "std_free_energy": -7.215981483459473,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C=CN([C@@H]2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1",
        "std_free_energy": 1.3547565937042236,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]