[
  {
    "molid": "mol20313",
    "smiles": "Cc1nc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": -6.783261775970459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)nc(C)c1CNC(=O)Cn1c(C)ccc([NH2+]S(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": 0.9549660086631775,
        "relative_population": 0.22837335799266595
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": 0.15346643328666687,
        "relative_population": 0.5090169925041453
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": 0.8152791261672974,
        "relative_population": 0.2626096495031887
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]