[
  {
    "molid": "mol20094",
    "smiles": "CCN(CC)CC/N=C(\\NO)c1nc(-c2ccccc2)no1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)CC/N=C(\\N[O-])c1nc(-c2ccccc2)no1",
        "std_free_energy": -3.906096935272217,
        "relative_population": 0.4213093151701485
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CCN(CC)CC/N=C(\\NO)c1nc(-c2ccccc2)no1",
        "std_free_energy": -4.182762622833252,
        "relative_population": 0.5555913082396655
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CC/N=C(\\N[O-])c1nc(-c2ccccc2)no1",
        "std_free_energy": 3.6865968704223633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]