[
  {
    "molid": "mol21238",
    "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(CO)c1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(CO)c1Br",
        "std_free_energy": -6.984499931335449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc([NH2+]c2ccc(C#N)cc2)nc(CO)c1Br",
        "std_free_energy": 3.425828695297241,
        "relative_population": 0.41518974607036085
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)[nH+]c(CO)c1Br",
        "std_free_energy": 3.748166084289551,
        "relative_population": 0.3007857586953479
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1[nH+]c(Nc2ccc(C#N)cc2)nc(CO)c1Br",
        "std_free_energy": 3.8055038452148438,
        "relative_population": 0.2840244952342913
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]