[
  {
    "molid": "mol18448",
    "smiles": "CCOC(=O)C(=O)Nc1cc(C)nc(N2CCc3ccccc3C2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)C(=O)Nc1cc(C)nc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -5.258512020111084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C(=O)Nc1cc(C)[nH+]c(N2CCc3ccccc3C2)c1",
        "std_free_energy": -5.682956218719482,
        "relative_population": 0.6407605533641221
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)C(=O)Nc1cc(C)nc([NH+]2CCc3ccccc3C2)c1",
        "std_free_energy": -5.104289531707764,
        "relative_population": 0.359239446635878
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]