[
  {
    "molid": "mol18379",
    "smiles": "CC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1",
        "std_free_energy": -7.13443660736084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)[nH+]cc1C(=O)NCC1CCOCC1",
        "std_free_energy": 0.1374165117740631,
        "relative_population": 0.5937666796628702
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)c1cc([NH2+]c2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1",
        "std_free_energy": 0.5169752836227417,
        "relative_population": 0.40623332033712983
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]