[
  {
    "molid": "mol19837",
    "smiles": "CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1",
        "std_free_energy": -6.35324764251709,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc(-c2cccc([NH+]3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1",
        "std_free_energy": -5.479154586791992,
        "relative_population": 0.05334053113576475
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc(-c2cccc(N3CC[NH+](C)CC3)n2)nc(-n2nc(C)cc2C)n1",
        "std_free_energy": -8.264298439025879,
        "relative_population": 0.8642312024967103
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]