[
  {
    "molid": "mol8976",
    "smiles": "NC(=O)C(N)=S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)C(N)=S",
        "std_free_energy": -7.875831604003906,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]C(=S)C(N)=O",
        "std_free_energy": 3.8036367893218994,
        "relative_population": 0.5462967000548625
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]C(=O)C(N)=S",
        "std_free_energy": 3.9893555641174316,
        "relative_population": 0.4537032999451376
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.4700002670288,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]