[
  {
    "molid": "mol19037",
    "smiles": "C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21",
        "std_free_energy": -5.910201549530029,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)[nH+]c(NCc3c(C)cccc3C)c21",
        "std_free_energy": -2.993274688720703,
        "relative_population": 0.3643278155956564
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc([NH2+]Cc3c(C)cccc3C)c21",
        "std_free_energy": -3.549903631210327,
        "relative_population": 0.6356721844043436
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]