[
  {
    "molid": "mol2194",
    "smiles": "CSc1ncnc(O)c1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSc1ncnc(O)c1C",
        "std_free_energy": -6.963475704193115,
        "relative_population": 0.9999995556230301
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc[nH+]c(O)c1C",
        "std_free_energy": 6.755536079406738,
        "relative_population": 0.38094514887908215
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1[nH+]cnc(O)c1C",
        "std_free_energy": 6.269997596740723,
        "relative_population": 0.6190548511209178
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1ncnc([O-])c1C",
        "std_free_energy": -3.016494035720825,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.11999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.300000011920929,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]