[
  {
    "molid": "mol21382",
    "smiles": "Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1",
        "std_free_energy": -4.850700378417969,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(OCC/C=N/[NH+]=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1",
        "std_free_energy": -0.5533139705657959,
        "relative_population": 0.6781449749439663
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(OCC/C=[NH+]/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1",
        "std_free_energy": 0.1919459104537964,
        "relative_population": 0.3218550250560337
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]