[
  {
    "molid": "mol17392",
    "smiles": "O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cccnc3)cccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cccnc3)cccc21",
        "std_free_energy": -6.754038333892822,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccc[nH+]c3)cccc21",
        "std_free_energy": -1.7764889001846313,
        "relative_population": 0.4459210574829152
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Cc1[nH]c(=O)cc(N2CCOCC2)[nH+]1)N1CCc2c(-c3cccnc3)cccc21",
        "std_free_energy": -1.198561191558838,
        "relative_population": 0.25018839812858784
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(Cc1nc([NH+]2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cccnc3)cccc21",
        "std_free_energy": -1.3930145502090454,
        "relative_population": 0.30389054438849683
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]