[
  {
    "molid": "mol15599",
    "smiles": "CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F",
        "std_free_energy": -5.503389358520508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1ccc2nc([NH3+])n(C(C)C)c2c1)c1cccc(F)c1F",
        "std_free_energy": -4.297136306762695,
        "relative_population": 0.18340051342667787
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)C=C(c1ccc2[nH+]c(N)n(C(C)C)c2c1)c1cccc(F)c1F",
        "std_free_energy": -5.790612697601318,
        "relative_population": 0.8165994865733222
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]