[
  {
    "molid": "mol28575",
    "smiles": "CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": -5.192730903625488,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": 6.402654647827148,
        "relative_population": 0.15375911631899364
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": 5.837428569793701,
        "relative_population": 0.2705923043421126
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1[nH+]nc(NS(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": 6.124199867248535,
        "relative_population": 0.20312914898325957
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1",
        "std_free_energy": 5.517752647399902,
        "relative_population": 0.3725194303556342
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": -7.46284818649292,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]