[
  {
    "molid": "mol20378",
    "smiles": "Cn1cc(NC(=O)c2cc(NC(=O)CNC(=N)N)cn2C)cc1C(=O)NCCC(=N)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(NC(=O)c2cc(NC(=O)CNC(=N)N)cn2C)cc1C(=O)NCCC(=N)N",
        "std_free_energy": -2.8667080402374268,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cc(NC(=O)c2cc(NC(=O)CNC(=N)N)cn2C)cc1C(=O)NCCC(=[N-])N",
        "std_free_energy": 11.681539535522461,
        "relative_population": 0.32891706712124263
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1cc(NC(=O)c2cc(NC(=O)CNC(=[N-])N)cn2C)cc1C(=O)NCCC(=N)N",
        "std_free_energy": 10.968452453613281,
        "relative_population": 0.6710829328787574
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]