[
  {
    "molid": "mol6680",
    "smiles": "CNc1ncn(C)c1C(=O)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncn(C)c1C(=O)OC",
        "std_free_energy": -6.939596176147461,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1[nH+]cn(C)c1C(=O)OC",
        "std_free_energy": 2.589740514755249,
        "relative_population": 0.33900564439132486
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncn(C)c1C(=O)OC",
        "std_free_energy": 1.9220119714736938,
        "relative_population": 0.6609943556086753
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]