[
  {
    "molid": "mol20820",
    "smiles": "Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2C[C@H]1CCNCC1(F)F",
        "std_free_energy": -6.021620750427246,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2C[C@H]1CC[NH2+]CC1(F)F",
        "std_free_energy": -6.387115478515625,
        "relative_population": 0.9366358971329984
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]