[
  {
    "molid": "mol7258",
    "smiles": "Nc1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1",
        "std_free_energy": -6.6692304611206055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(C(=O)c2ccc(Cl)cc2)c([NH3+])n1",
        "std_free_energy": -0.6792807579040527,
        "relative_population": 0.14132491290428204
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1C(=O)c1ccc(Cl)cc1",
        "std_free_energy": -1.6517122983932495,
        "relative_population": 0.37371486992321107
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(C(=O)c2ccc(Cl)cc2)c[nH+]1",
        "std_free_energy": -1.5460196733474731,
        "relative_population": 0.336231698682564
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc(C(=O)c2ccc(Cl)cc2)c(N)[nH+]1",
        "std_free_energy": -0.7303417921066284,
        "relative_population": 0.148728518489943
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]