[
  {
    "molid": "mol34402",
    "smiles": "COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2[nH]c3ccc(C#N)cc3[nH+]2)c1",
        "std_free_energy": -3.4917774200439453,
        "relative_population": 0.48271618224695984
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1",
        "std_free_energy": -3.4949593544006348,
        "relative_population": 0.48425459972549456
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1",
        "std_free_energy": -10.721857070922852,
        "relative_population": 0.9988973609314904
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.51000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]