[
  {
    "molid": "mol17430",
    "smiles": "Cc1ccc(/C=C2\\CN(C(=O)c3ccc(OCCN4CCOCC4)cc3)C/C(=C\\c3ccc(C)cc3)C2=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(/C=C2\\CN(C(=O)c3ccc(OCCN4CCOCC4)cc3)C/C(=C\\c3ccc(C)cc3)C2=O)cc1",
        "std_free_energy": -6.4298858642578125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(/C=C2\\CN(C(=O)c3ccc(OCC[NH+]4CCOCC4)cc3)C/C(=C\\c3ccc(C)cc3)C2=O)cc1",
        "std_free_energy": -5.887154579162598,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]