[
  {
    "molid": "mol7265",
    "smiles": "Nc1ncc(-c2ccc(Cl)cc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(-c2ccc(Cl)cc2)c(N)n1",
        "std_free_energy": -5.800023078918457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1-c1ccc(Cl)cc1",
        "std_free_energy": -4.7599568367004395,
        "relative_population": 0.33004529090516505
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccc(Cl)cc2)c([NH3+])n1",
        "std_free_energy": -4.297459602355957,
        "relative_population": 0.20783253928972079
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccc(Cl)cc2)c(N)[nH+]1",
        "std_free_energy": -3.9984779357910156,
        "relative_population": 0.15412300067518653
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)c(-c2ccc(Cl)cc2)c[nH+]1",
        "std_free_energy": -4.690824031829834,
        "relative_population": 0.30799916912992764
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.78999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]