[
  {
    "molid": "mol17646",
    "smiles": "CN(C)CCNC(=O)C1=Nc2cccc3cccc(c23)N1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)C1=[NH+]c2cccc3cccc(c23)N1",
        "std_free_energy": 1.9493138790130615,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)CCNC(=[OH+])C1=[NH+]c2cccc3cccc(c23)N1",
        "std_free_energy": 16.855628967285156,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.74,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]