[
  {
    "molid": "mol2523",
    "smiles": "Cc1nc(N)nc(C)c1C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(C)c1C(N)=O",
        "std_free_energy": -7.420844554901123,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(C)c1C(N)=O",
        "std_free_energy": -0.7648993134498596,
        "relative_population": 0.4734547368342913
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(C)c1C(N)=O",
        "std_free_energy": -0.8711802959442139,
        "relative_population": 0.5265452631657086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]