[
  {
    "molid": "mol18332",
    "smiles": "COc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(-c2cccc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1cncs1",
        "std_free_energy": -5.533526420593262,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(-c2cccc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1c[nH+]cs1",
        "std_free_energy": -0.7997564077377319,
        "relative_population": 0.2679677536420083
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(-c2cccc(Cl)c2)[nH+]cc1[C@H]1CCCN1C(=O)c1cncs1",
        "std_free_energy": -1.804714322090149,
        "relative_population": 0.7320322463579917
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]