[
  {
    "molid": "mol38202",
    "smiles": "CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C",
        "std_free_energy": -6.054440498352051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2C",
        "std_free_energy": -0.994178056716919,
        "relative_population": 0.9391741147441086
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2C",
        "std_free_energy": 1.742807388305664,
        "relative_population": 0.06082588525589137
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]