[
  {
    "molid": "mol18990",
    "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2",
        "std_free_energy": -4.283820152282715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2",
        "std_free_energy": -6.213461399078369,
        "relative_population": 0.14243374520599986
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCCOC)CCO2",
        "std_free_energy": -5.510420799255371,
        "relative_population": 0.07051576810277048
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2",
        "std_free_energy": -6.795565605163574,
        "relative_population": 0.25492799984757314
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)[NH+](CCCOC)CCO2",
        "std_free_energy": -6.497538089752197,
        "relative_population": 0.18922818906297498
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCCOC)CCO2",
        "std_free_energy": -7.092006683349609,
        "relative_population": 0.3428942977806816
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]