[
  {
    "molid": "mol17764",
    "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc([NH+]2CCCCC2)cc1)C1=C([O-])C[C@H](Cc2ccccc2)NC1=O",
        "std_free_energy": -3.4643750190734863,
        "relative_population": 0.19144759330410807
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)C[C@H](Cc2ccccc2)NC1=O",
        "std_free_energy": -4.905006408691406,
        "relative_population": 0.8085524066958919
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Nc1ccc(N2CCCCC2)cc1)C1=C([O-])C[C@H](Cc2ccccc2)NC1=O",
        "std_free_energy": -1.019995093345642,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]