[
  {
    "molid": "mol17012",
    "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)S1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@@H](C2C=CN(C)C=C2)S1",
        "std_free_energy": -5.532010078430176,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=CN(c2ccc(S([NH-])(=O)=O)cc2)[C@@H](C2C=CN(C)C=C2)S1",
        "std_free_energy": 3.7527248859405518,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]