[
  {
    "molid": "mol35286",
    "smiles": "NNP(=O)(c1ccc(N)cc1)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNP(=O)(c1ccc(N)cc1)c1ccc(N)cc1",
        "std_free_energy": -7.268738269805908,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NNP(=[OH+])(c1ccc(N)cc1)c1ccc(N)cc1",
        "std_free_energy": 1.6320176124572754,
        "relative_population": 0.07557272447948256
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNP(=O)(c1ccc(N)cc1)c1ccc([NH3+])cc1",
        "std_free_energy": -0.03813089430332184,
        "relative_population": 0.4015146165328516
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(P(=O)(N[NH3+])c2ccc(N)cc2)cc1",
        "std_free_energy": -0.30230140686035156,
        "relative_population": 0.5229126589876659
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.19000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]