[
  {
    "molid": "mol16823",
    "smiles": "Cc1c[nH]c(NC(=O)c2nc(C)cc3c(-c4ccccn4)c[nH]c23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c[nH]c(NC(=O)c2nc(C)cc3c(-c4ccccn4)c[nH]c23)n1",
        "std_free_energy": -6.816096305847168,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2[nH]cc(C)[nH+]2)n1",
        "std_free_energy": -2.6193630695343018,
        "relative_population": 0.30957510813626277
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH]c(NC(=O)c2nc(C)cc3c(-c4cccc[nH+]4)c[nH]c23)n1",
        "std_free_energy": -3.0142149925231934,
        "relative_population": 0.4594603558663848
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c[nH]c(NC(=O)c2[nH+]c(C)cc3c(-c4ccccn4)c[nH]c23)n1",
        "std_free_energy": -2.3264265060424805,
        "relative_population": 0.23096453599735253
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]