[
  {
    "molid": "mol16679",
    "smiles": "Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O",
        "std_free_energy": -5.891129016876221,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O",
        "std_free_energy": -8.418816566467285,
        "relative_population": 0.9773342742628899
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]