[
  {
    "molid": "mol17777",
    "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc([NH+]2CCCCC2)cc1)C1=C([O-])[C@@H](CCc2ccccc2)NC1=O",
        "std_free_energy": -6.261719226837158,
        "relative_population": 0.7891944281252471
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)[C@@H](CCc2ccccc2)NC1=O",
        "std_free_energy": -4.941642761230469,
        "relative_population": 0.2108055718747529
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1ccc([NH+]2CCCCC2)cc1)C1=C(O)[C@@H](CCc2ccccc2)NC1=O",
        "std_free_energy": -1.3114407062530518,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]