[
  {
    "molid": "mol36527",
    "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1",
        "std_free_energy": 2.7197279930114746,
        "relative_population": 0.2945223182148896
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCCC3)c2c1",
        "std_free_energy": 2.2368862628936768,
        "relative_population": 0.4773244812199314
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1",
        "std_free_energy": 3.747688055038452,
        "relative_population": 0.10536122894416164
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCCC3)c2c1",
        "std_free_energy": 3.5945911407470703,
        "relative_population": 0.12279197162101738
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCCC3)c2c1",
        "std_free_energy": 13.740918159484863,
        "relative_population": 0.8203211444633236
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c([NH3+])n(S(=O)(=O)NC(=O)N3CCCC3)c2c1",
        "std_free_energy": 15.676108360290527,
        "relative_population": 0.11845174972866433
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41000008583069,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]