[
  {
    "molid": "mol6417",
    "smiles": "O=C(O)c1ccnc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccnc(C(=O)O)c1",
        "std_free_energy": -2.5375123023986816,
        "relative_population": 0.857727144251304
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1cc[nH+]c(C(=O)[O-])c1",
        "std_free_energy": -0.4082612991333008,
        "relative_population": 0.10200634650158101
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc[nH+]c(C(=O)[O-])c1",
        "std_free_energy": -11.78653335571289,
        "relative_population": 0.4388369064888054
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1ccnc(C(=O)[O-])c1",
        "std_free_energy": -11.27644157409668,
        "relative_population": 0.26349543701924666
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1ccnc(C(=O)O)c1",
        "std_free_energy": -11.398383140563965,
        "relative_population": 0.29766765649194804
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccnc(C(=O)[O-])c1",
        "std_free_energy": -15.263733863830566,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.23000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.15000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.17000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.17,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.79,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.09000015258789,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.78999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]