[
  {
    "molid": "mol18582",
    "smiles": "O=C(O)c1ccc(O)c(/C=N/NC(=S)NC2CCCCC2)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(O)c(/C=N\\NC(=S)NC2CCCCC2)c1",
        "std_free_energy": -4.252368450164795,
        "relative_population": 0.9985211734427917
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(O)c(/C=N\\NC(=S)NC2CCCCC2)c1",
        "std_free_energy": -8.892860412597656,
        "relative_population": 0.9942198944415057
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]