[
  {
    "molid": "mol18390",
    "smiles": "Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1",
        "std_free_energy": -4.3250932693481445,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cccc(Nc2nc([NH2+][C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1",
        "std_free_energy": -7.716588973999023,
        "relative_population": 0.2078578947594297
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3[NH3+])ncc2C(N)=O)c1",
        "std_free_energy": -8.795948028564453,
        "relative_population": 0.6116827113145434
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cccc([NH2+]c2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1",
        "std_free_energy": -7.310983180999756,
        "relative_population": 0.13855243623402042
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]