[
  {
    "molid": "mol17554",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(C(F)(F)F)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(C(F)(F)F)c3[nH+]c12",
        "std_free_energy": -6.981734752655029,
        "relative_population": 0.1573054204144273
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(C(F)(F)F)c3nc12",
        "std_free_energy": -8.228538513183594,
        "relative_population": 0.5472977730060729
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(C(F)(F)F)c3nc12",
        "std_free_energy": -7.611865043640137,
        "relative_population": 0.2953968065794998
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(C(F)(F)F)c3[nH+]c12",
        "std_free_energy": -8.185017585754395,
        "relative_population": 0.8660576901406734
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(C(F)(F)F)c3nc12",
        "std_free_energy": -6.318475246429443,
        "relative_population": 0.1339423098590685
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.89,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]