[
  {
    "molid": "mol3813",
    "smiles": "O/N=C/c1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O/N=C/c1cccnc1",
        "std_free_energy": -7.758320331573486,
        "relative_population": 0.9997305309286018
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O/N=C/c1ccc[nH+]c1",
        "std_free_energy": -1.573506474494934,
        "relative_population": 0.711468397395363
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O/[NH+]=C/c1cccnc1",
        "std_free_energy": -0.6709800958633423,
        "relative_population": 0.28853160260463695
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]/N=C/c1cccnc1",
        "std_free_energy": 0.9077775478363037,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.3199996948242,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.1999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.94000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]