[
  {
    "molid": "mol21371",
    "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1",
        "std_free_energy": -4.622967720031738,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH-])(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1",
        "std_free_energy": 3.880692481994629,
        "relative_population": 0.17171531017658878
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=[N-])N)c2)n1",
        "std_free_energy": 2.307173490524292,
        "relative_population": 0.8282846898234113
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]