[
  {
    "molid": "mol17522",
    "smiles": "COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2",
        "std_free_energy": -2.0902950763702393,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)[NH+](CCCN(C)C)c1ccccc1S2",
        "std_free_energy": -6.594239234924316,
        "relative_population": 0.08865903700230969
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)N(CCC[NH+](C)C)c1ccccc1S2",
        "std_free_energy": -8.924358367919922,
        "relative_population": 0.9113409629976903
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]