[
  {
    "molid": "mol21370",
    "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2N)n1",
        "std_free_energy": -7.297224044799805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2N)[nH+]1",
        "std_free_energy": 2.6550869941711426,
        "relative_population": 0.18049571520092442
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccccc2N)n1",
        "std_free_energy": 2.369016408920288,
        "relative_population": 0.24027344387208585
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2[NH3+])n1",
        "std_free_energy": 1.4890929460525513,
        "relative_population": 0.5792308409269898
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]