[
  {
    "molid": "mol18580",
    "smiles": "O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1O",
        "std_free_energy": -3.1642203330993652,
        "relative_population": 0.9406703908577615
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1cccc(/C=[NH+]/NC(=S)NC2CCCCC2)c1O",
        "std_free_energy": -0.39946648478507996,
        "relative_population": 0.0592543357480427
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc(/C=N/NC(=S)NC2CCCCC2)c1O",
        "std_free_energy": -11.006184577941895,
        "relative_population": 0.9997650536945893
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]