[
  {
    "molid": "mol7604",
    "smiles": "Nc1nnc(-c2ccc(Cl)cc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nnc(-c2ccc(Cl)cc2)c(N)n1",
        "std_free_energy": -6.745632171630859,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nnc(-c2ccc(Cl)cc2)c(N)[nH+]1",
        "std_free_energy": -1.1427042484283447,
        "relative_population": 0.20803063690835272
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nnc1-c1ccc(Cl)cc1",
        "std_free_energy": -1.3595638275146484,
        "relative_population": 0.25840934620277195
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(-c2ccc(Cl)cc2)n[nH+]1",
        "std_free_energy": -1.209591031074524,
        "relative_population": 0.22242103602118224
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nnc(-c2ccc(Cl)cc2)c([NH3+])n1",
        "std_free_energy": -0.7202813625335693,
        "relative_population": 0.13635509501706233
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1n[nH+]c(-c2ccc(Cl)cc2)c(N)n1",
        "std_free_energy": -0.9685691595077515,
        "relative_population": 0.1747838858506309
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]