[
  {
    "molid": "mol4809",
    "smiles": "Cc1ncnc2c1N(C=O)CCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncnc2c1N(C=O)CCN2",
        "std_free_energy": -6.073413848876953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cnc2c1N(C=O)CCN2",
        "std_free_energy": -2.6650216579437256,
        "relative_population": 0.49913827624972357
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc[nH+]c2c1N(C=O)CCN2",
        "std_free_energy": -2.128815174102783,
        "relative_population": 0.29197748123507017
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncnc2c1N(C=O)CC[NH2+]2",
        "std_free_energy": -1.7939187288284302,
        "relative_population": 0.2088842425152063
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]