[
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    "molid": "mol18769",
    "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": -7.040493965148926,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c([NH-])noc2c1",
        "std_free_energy": 9.290518760681152,
        "relative_population": 0.07093036450548484
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": 7.034820556640625,
        "relative_population": 0.6768142196469484
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]Cc1ccc2c(N)noc2c1",
        "std_free_energy": 8.021775245666504,
        "relative_population": 0.2522554158475666
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]