[
  {
    "molid": "mol21237",
    "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br",
        "std_free_energy": -6.816493034362793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)[nH+]c(N)c1Br",
        "std_free_energy": 3.559478282928467,
        "relative_population": 0.3307106695320401
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc([NH3+])c1Br",
        "std_free_energy": 3.977790355682373,
        "relative_population": 0.21765947716456197
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc([NH2+]c2ccc(C#N)cc2)nc(N)c1Br",
        "std_free_energy": 4.225658416748047,
        "relative_population": 0.1698751489216631
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1[nH+]c(Nc2ccc(C#N)cc2)nc(N)c1Br",
        "std_free_energy": 3.7196853160858154,
        "relative_population": 0.28175470438173483
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]