[
  {
    "molid": "mol21365",
    "smiles": "CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1",
        "std_free_energy": -5.50533390045166,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc([NH+]=C(N)N)n2)c1",
        "std_free_energy": -5.781838893890381,
        "relative_population": 0.8257775262789666
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1",
        "std_free_energy": -3.7882182598114014,
        "relative_population": 0.11247205204540725
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN/C(=C/[N+](=O)[O-])[NH2+]c1cccc(-c2csc(N=C(N)N)[nH+]2)c1",
        "std_free_energy": 6.346840858459473,
        "relative_population": 0.06558316472348497
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[NH2+]/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc([NH+]=C(N)N)n2)c1",
        "std_free_energy": 4.969766139984131,
        "relative_population": 0.25992516071483396
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CN/C(=C/[N+](=O)[O-])[NH2+]c1cccc(-c2csc([NH+]=C(N)N)n2)c1",
        "std_free_energy": 4.09348726272583,
        "relative_population": 0.6243259722735188
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]