[
  {
    "molid": "mol16909",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.856400489807129,
        "relative_population": 0.36522041424086854
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O",
        "std_free_energy": -2.5353198051452637,
        "relative_population": 0.264918004544625
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(C#N)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.841254472732544,
        "relative_population": 0.3597304600309525
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O",
        "std_free_energy": -8.587442398071289,
        "relative_population": 0.30616363539982483
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(C#N)cc4)ccc23)c1O",
        "std_free_energy": -8.357593536376953,
        "relative_population": 0.24329406446380397
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O",
        "std_free_energy": -8.91219711303711,
        "relative_population": 0.42363592977970255
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]