[
  {
    "molid": "mol36526",
    "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1",
        "std_free_energy": -6.320717811584473,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N(C)C)c2c1",
        "std_free_energy": 3.2800543308258057,
        "relative_population": 0.147408682220696
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1",
        "std_free_energy": 2.626384735107422,
        "relative_population": 0.2834054268585552
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1",
        "std_free_energy": 3.531296491622925,
        "relative_population": 0.11465948313569962
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N(C)C)c2c1",
        "std_free_energy": 2.1540071964263916,
        "relative_population": 0.4545264077850491
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]