[
  {
    "molid": "mol21225",
    "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCOCC2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCOC[C@H]2C1",
        "std_free_energy": -5.469732284545898,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[NH+]2CCOC[C@H]2C1",
        "std_free_energy": -8.106496810913086,
        "relative_population": 0.9569256747923077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]