[
  {
    "molid": "mol37842",
    "smiles": "O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12",
        "std_free_energy": -5.968424320220947,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1OCC2=C1N1C(=O)[C@@H](NC(=[OH+])Cc3ccccc3)[C@H]1SC2",
        "std_free_energy": 8.464714050292969,
        "relative_population": 0.7573631990231054
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(Cc1ccccc1)N[C@@H]1C(=[OH+])N2C3=C(COC3=O)CS[C@H]12",
        "std_free_energy": 9.739409446716309,
        "relative_population": 0.21169520529508656
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]