[
  {
    "molid": "mol18922",
    "smiles": "Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21",
        "std_free_energy": -6.317230701446533,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccc2c([NH2+]c3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21",
        "std_free_energy": -3.3227505683898926,
        "relative_population": 0.47412099417227693
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccc2c(Nc3cccc(Cl)c3)[nH+]cc(C(=O)N3CCOCC3)c21",
        "std_free_energy": -3.426359176635742,
        "relative_population": 0.5258790058277231
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]