[
  {
    "molid": "mol4066",
    "smiles": "CCOC(=O)CNc1nc(Cl)ncc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)CNc1nc(Cl)ncc1N",
        "std_free_energy": -7.163825035095215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1nc(Cl)ncc1[NH3+]",
        "std_free_energy": 4.345370769500732,
        "relative_population": 0.26698048233476046
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1nc(Cl)[nH+]cc1N",
        "std_free_energy": 4.017404556274414,
        "relative_population": 0.37060683957267443
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)C[NH2+]c1nc(Cl)ncc1N",
        "std_free_energy": 4.623894214630127,
        "relative_population": 0.20207766641928546
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1[nH+]c(Cl)ncc1N",
        "std_free_energy": 4.855280876159668,
        "relative_population": 0.16033501167327963
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]