[
  {
    "molid": "mol18386",
    "smiles": "CCC(CC)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C",
        "std_free_energy": -6.826479911804199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(CC)CNC(=O)c1cnc([NH2+]c2cccc(Cl)c2)cc1C(C)C",
        "std_free_energy": -1.1598652601242065,
        "relative_population": 0.32550816796352217
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(CC)CNC(=O)c1c[nH+]c(Nc2cccc(Cl)c2)cc1C(C)C",
        "std_free_energy": -1.888437271118164,
        "relative_population": 0.6744918320364779
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]