[
  {
    "molid": "mol34912",
    "smiles": "CC1(C)N=C(N2CCNC2=S)C(C)(C)N1[O]",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)N=C(N2CCNC2=S)C(C)(C)[NH+]1[O]",
        "std_free_energy": -0.8122183680534363,
        "relative_population": 0.1997807837434375
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)[NH+]=C(N2CCNC2=S)C(C)(C)N1[O]",
        "std_free_energy": -2.199875593185425,
        "relative_population": 0.8002129736178855
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1(C)[NH+]=C(N2CCNC2=S)C(C)(C)[NH+]1[O]",
        "std_free_energy": 9.23638916015625,
        "relative_population": 0.979552538257895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8199999332428,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]