[
  {
    "molid": "mol36528",
    "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 2.289447784423828,
        "relative_population": 0.5356696476303107
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 2.857895851135254,
        "relative_population": 0.30340531209148064
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 4.152663707733154,
        "relative_population": 0.08312136084461089
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1",
        "std_free_energy": 4.218776702880859,
        "relative_population": 0.07780367943359787
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 16.741249084472656,
        "relative_population": 0.12960390529924384
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 14.915767669677734,
        "relative_population": 0.804293563881135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41000008583069,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]