[
  {
    "molid": "mol35091",
    "smiles": "CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2",
        "std_free_energy": -6.234344482421875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2",
        "std_free_energy": -1.069106101989746,
        "relative_population": 0.9738540175779145
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2",
        "std_free_energy": 6.376888275146484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.3000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.2700004577637,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]