[
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    "molid": "mol18253",
    "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1",
    "microspecies": [
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        "std_free_energy": -4.903895378112793,
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        "smiles": "C/C(=N\\[NH+]=C(/S)N/N=C(\\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1",
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        "id": "1_10",
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      {
        "id": "-1_1",
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        "id": "-1_2",
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      {
        "id": "-1_5",
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        "smiles": "C/C(=N\\N=C(/S)[N-]/N=C(\\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1",
        "std_free_energy": -2.754537343978882,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]