[
  {
    "molid": "mol36221",
    "smiles": "Cn1ccnc1C(O)(CS)CS",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1ccnc1C(O)(C[S-])CS",
        "std_free_energy": -0.45117539167404175,
        "relative_population": 0.9915574753705492
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1ccnc1C([O-])(C[S-])CS",
        "std_free_energy": 9.945929527282715,
        "relative_population": 0.32365518825071643
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cn1ccnc1C(O)(C[S-])C[S-]",
        "std_free_energy": 9.208905220031738,
        "relative_population": 0.6763448117492835
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.60999965667725,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]