[
  {
    "molid": "mol17407",
    "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1",
        "std_free_energy": -3.2390427589416504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[NH+](C)C1(C(N)=O)CCN(C(C)C)CC1",
        "std_free_energy": -7.819162368774414,
        "relative_population": 0.19606832880531935
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CC[NH+](C(C)C)CC1",
        "std_free_energy": -9.026898384094238,
        "relative_population": 0.6560252179167292
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1",
        "std_free_energy": -7.087255001068115,
        "relative_population": 0.09430704046373017
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]