[
  {
    "molid": "mol7290",
    "smiles": "CCOC(=O)c1ncnc(N)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1ncnc(N)c1N",
        "std_free_energy": -6.98386287689209,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc[nH+]c(N)c1N",
        "std_free_energy": 2.474975824356079,
        "relative_population": 0.2334992636153879
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1ncnc(N)c1[NH3+]",
        "std_free_energy": 2.4271888732910156,
        "relative_population": 0.24492838813388415
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1[nH+]cnc(N)c1N",
        "std_free_energy": 1.9860950708389282,
        "relative_population": 0.3807182791977842
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1ncnc([NH3+])c1N",
        "std_free_energy": 2.9804303646087646,
        "relative_population": 0.14085406905294376
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]