[
  {
    "molid": "mol7273",
    "smiles": "CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1",
        "std_free_energy": -5.70162296295166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1nc([NH3+])nc(N)c1Sc1ccc(Cl)cc1",
        "std_free_energy": -3.4028172492980957,
        "relative_population": 0.3521494446252845
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc(N)[nH+]c(N)c1Sc1ccc(Cl)cc1",
        "std_free_energy": -2.0772488117218018,
        "relative_population": 0.0935491724413476
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1[nH+]c(N)nc(N)c1Sc1ccc(Cl)cc1",
        "std_free_energy": -3.5091209411621094,
        "relative_population": 0.3916463780939145
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1nc(N)nc([NH3+])c1Sc1ccc(Cl)cc1",
        "std_free_energy": -2.6303930282592773,
        "relative_population": 0.16265500483945342
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]