[
  {
    "molid": "mol19799",
    "smiles": "CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCCN)c(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCCN)c(C)c1",
        "std_free_energy": -3.327570915222168,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1c(Cl)cc([NH+]2CCCCC2)cc1NC(=O)c1cc(C)c(OCCN)c(C)c1",
        "std_free_energy": -7.267160415649414,
        "relative_population": 0.23933111695031944
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCC[NH3+])c(C)c1",
        "std_free_energy": -8.423510551452637,
        "relative_population": 0.7606688830496806
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]