[
  {
    "molid": "mol2834",
    "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl",
        "std_free_energy": -7.060028553009033,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc([NH+]3CCOCC3)cc2OC)ncc1Cl",
        "std_free_energy": -2.3048720359802246,
        "relative_population": 0.5812432209183503
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)c1ccccc1Nc1nc([NH2+]c2ccc(N3CCOCC3)cc2OC)ncc1Cl",
        "std_free_energy": -0.492550790309906,
        "relative_population": 0.09490231014191845
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)c1ccccc1[NH2+]c1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl",
        "std_free_energy": -0.44150570034980774,
        "relative_population": 0.09017957482701407
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNC(=O)c1ccccc1Nc1[nH+]c(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl",
        "std_free_energy": -0.4036964178085327,
        "relative_population": 0.08683360279498428
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)[nH+]cc1Cl",
        "std_free_energy": -0.9290550947189331,
        "relative_population": 0.1468412913177329
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.266667,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]