[
  {
    "molid": "mol2786",
    "smiles": "CC(C)(C)Cn1c(Cc2ccc(NS(N)(=O)=O)cc2)cc2cnc(C#N)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)Cn1c(Cc2ccc(NS(N)(=O)=O)cc2)cc2cnc(C#N)nc21",
        "std_free_energy": -6.998506546020508,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)Cn1c(Cc2ccc(NS([NH-])(=O)=O)cc2)cc2cnc(C#N)nc21",
        "std_free_energy": -1.8408141136169434,
        "relative_population": 0.3666880633659461
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C)Cn1c(Cc2ccc([N-]S(N)(=O)=O)cc2)cc2cnc(C#N)nc21",
        "std_free_energy": -2.387265682220459,
        "relative_population": 0.6333119366340539
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]