[
  {
    "molid": "mol20691",
    "smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)C4)no2)cc1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)C4)no2)cc1C#N",
        "std_free_energy": -5.685908317565918,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CC[NH+](C(CO)CO)C4)no2)cc1C#N",
        "std_free_energy": -7.255566596984863,
        "relative_population": 0.9902371423540516
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]