[
  {
    "molid": "mol18329",
    "smiles": "Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2cccc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1cncs1",
        "std_free_energy": -6.062802314758301,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2cccc(Cl)c2)[nH+]cc1[C@@H]1CCCN1C(=O)c1cncs1",
        "std_free_energy": -1.3162988424301147,
        "relative_population": 0.7662142050595772
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(-c2cccc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1c[nH+]cs1",
        "std_free_energy": -0.12924236059188843,
        "relative_population": 0.23378579494042281
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]