[
  {
    "molid": "mol15268",
    "smiles": "CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1",
        "std_free_energy": -3.9811246395111084,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=[NH2+])CCNS(=O)(=O)c1ccc(C)cc1",
        "std_free_energy": -11.674043655395508,
        "relative_population": 0.9606673715500734
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC(=[N-])CCNS(=O)(=O)c1ccc(C)cc1",
        "std_free_energy": 10.186585426330566,
        "relative_population": 0.1247275600812089
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CNC(=N)CC[N-]S(=O)(=O)c1ccc(C)cc1",
        "std_free_energy": 8.238182067871094,
        "relative_population": 0.8752724399187912
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.0200004577637,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]