[
  {
    "molid": "mol20248",
    "smiles": "CC(C)Nc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Nc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N",
        "std_free_energy": -5.7802886962890625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Nc1ncc(-c2nc(-c3ccc4c(c3)CC[NH+](C(CO)CO)CC4)no2)cc1C#N",
        "std_free_energy": -7.504509449005127,
        "relative_population": 0.9192734618226769
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)[NH2+]c1ncc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N",
        "std_free_energy": -4.656286239624023,
        "relative_population": 0.05326931347842727
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]