[
  {
    "molid": "mol20254",
    "smiles": "Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2",
        "std_free_energy": -6.0694074630737305,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CC[NH+](C(CO)CO)C2",
        "std_free_energy": -6.784895896911621,
        "relative_population": 0.94252774871605
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]