[
  {
    "molid": "mol36440",
    "smiles": "CN(CCNc1ccccc1)C(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(CCNc1ccccc1)C(=[OH+])c1ccccc1",
        "std_free_energy": 2.783712863922119,
        "relative_population": 0.05364037638071812
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(CC[NH2+]c1ccccc1)C(=O)c1ccccc1",
        "std_free_energy": -0.08660770952701569,
        "relative_population": 0.9463596236192819
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(CC[NH2+]c1ccccc1)C(=[OH+])c1ccccc1",
        "std_free_energy": 14.229655265808105,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.0799999982118607,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]