[
  {
    "molid": "mol17550",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(C#N)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(C#N)c3nc12",
        "std_free_energy": -8.041876792907715,
        "relative_population": 0.5960194206632934
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(C#N)c3nc12",
        "std_free_energy": -7.322033882141113,
        "relative_population": 0.29015937493763777
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(C#N)c3[nH+]c12",
        "std_free_energy": -6.386232376098633,
        "relative_population": 0.11382120439906883
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(C#N)c3[nH+]c12",
        "std_free_energy": -7.7742600440979,
        "relative_population": 0.8735669988306388
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(C#N)c3nc12",
        "std_free_energy": -5.841387748718262,
        "relative_population": 0.12643300116898817
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]