[
  {
    "molid": "mol19109",
    "smiles": "Nc1nc(NCc2ccccc2)cc(Oc2ccc(Cl)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(NCc2ccccc2)cc(Oc2ccc(Cl)cc2)n1",
        "std_free_energy": -6.820676326751709,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(NCc2ccccc2)cc(Oc2ccc(Cl)cc2)[nH+]1",
        "std_free_energy": -1.08021879196167,
        "relative_population": 0.14776764299289644
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(Oc2ccc(Cl)cc2)cc(NCc2ccccc2)[nH+]1",
        "std_free_energy": -1.8958382606506348,
        "relative_population": 0.3340399274066482
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH2+]Cc2ccccc2)cc(Oc2ccc(Cl)cc2)n1",
        "std_free_energy": -1.8341058492660522,
        "relative_population": 0.3140424342123073
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nc(NCc2ccccc2)cc(Oc2ccc(Cl)cc2)n1",
        "std_free_energy": -1.4034327268600464,
        "relative_population": 0.20414999538814815
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]