[
  {
    "molid": "mol32231",
    "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)n1",
        "std_free_energy": -7.1241021156311035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc([NH3+])c3c2)n1",
        "std_free_energy": 1.8221193552017212,
        "relative_population": 0.3644808821327658
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)n1",
        "std_free_energy": 2.4359400272369385,
        "relative_population": 0.19728579795792145
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)[nH+]1",
        "std_free_energy": 2.8146414756774902,
        "relative_population": 0.13509145317751878
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3o[nH+]c(N)c3c2)n1",
        "std_free_energy": 2.0469894409179688,
        "relative_population": 0.29108170902618835
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]