[
  {
    "molid": "mol36009",
    "smiles": "C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N",
        "std_free_energy": -5.588817119598389,
        "relative_population": 0.4049189627558706
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N",
        "std_free_energy": -5.508609771728516,
        "relative_population": 0.3737098175132191
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N",
        "std_free_energy": -4.820645809173584,
        "relative_population": 0.18782593282477897
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+]",
        "std_free_energy": 1.5283499956130981,
        "relative_population": 0.09589197374049555
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C/C(=C(/S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N",
        "std_free_energy": 0.2475624978542328,
        "relative_population": 0.3451605883100053
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N",
        "std_free_energy": 0.07479551434516907,
        "relative_population": 0.41025411713927673
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "C/C(=C(/S)CCO)N(C=[OH+])Cc1cnc(C)nc1N",
        "std_free_energy": 1.5629016160964966,
        "relative_population": 0.09263533569598396
      },
      {
        "id": "1_14",
        "charge": 1,
        "smiles": "C/C(=C(/S)CC[OH2+])N(C=O)Cc1cnc(C)nc1N",
        "std_free_energy": 2.106807231903076,
        "relative_population": 0.0537726540034388
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.19000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]