[
  {
    "molid": "mol7267",
    "smiles": "Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1",
        "std_free_energy": -7.820641040802002,
        "relative_population": 0.9999909538995363
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)[nH+]1",
        "std_free_energy": 2.5661418437957764,
        "relative_population": 0.06322827345867477
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c(-c2ccc(Cl)cc2)c(O)n1",
        "std_free_energy": 0.8753140568733215,
        "relative_population": 0.34294817857837506
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1nc(O)c(-c2ccc(Cl)cc2)c(N)[nH+]1",
        "std_free_energy": 1.0906316041946411,
        "relative_population": 0.2765140976029875
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(O)c1-c1ccc(Cl)cc1",
        "std_free_energy": 0.9535813927650452,
        "relative_population": 0.31713007374842817
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(N)c(-c2ccc(Cl)cc2)c([O-])n1",
        "std_free_energy": 2.2600607872009277,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]