[
  {
    "molid": "mol18446",
    "smiles": "Nc1cc(CO)nc(N2CCc3ccccc3C2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(CO)nc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -4.280791759490967,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(CO)nc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -7.820188045501709,
        "relative_population": 0.31284977912046485
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(CO)[nH+]c(N2CCc3ccccc3C2)c1",
        "std_free_energy": -8.057024955749512,
        "relative_population": 0.3964540108850182
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(CO)nc([NH+]2CCc3ccccc3C2)c1",
        "std_free_energy": -7.746743679046631,
        "relative_population": 0.2906962099945169
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]