[
  {
    "molid": "mol18644",
    "smiles": "Cc1cc(Oc2c(N)c(C)nn2-c2ccccc2)n(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(Oc2c(N)c(C)nn2-c2ccccc2)n(-c2ccccc2)n1",
        "std_free_energy": -7.154776096343994,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(Oc2c(N)c(C)[nH+]n2-c2ccccc2)n(-c2ccccc2)n1",
        "std_free_energy": 1.5645508766174316,
        "relative_population": 0.21621096061607062
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(Oc2c(N)c(C)nn2-c2ccccc2)n(-c2ccccc2)[nH+]1",
        "std_free_energy": 1.0811619758605957,
        "relative_population": 0.350599133612849
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(Oc2c([NH3+])c(C)nn2-c2ccccc2)n(-c2ccccc2)n1",
        "std_free_energy": 0.8696292638778687,
        "relative_population": 0.4331899057710804
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]