[
  {
    "molid": "mol18773",
    "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc(N)sc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc(N)sc2c1",
        "std_free_energy": -7.183469772338867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH+]c(N)sc2c1",
        "std_free_energy": -0.8332570791244507,
        "relative_population": 0.20077073213444957
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc(N)sc2c1",
        "std_free_energy": -0.6749364137649536,
        "relative_population": 0.1713730836354106
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc(N)sc2c1",
        "std_free_energy": -1.5552587509155273,
        "relative_population": 0.4132965163771512
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc([NH3+])sc2c1",
        "std_free_energy": -0.8996813297271729,
        "relative_population": 0.2145596678529886
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]