[
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    "molid": "mol3620",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1",
    "microspecies": [
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        "smiles": "Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)nc1",
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        "id": "3_1",
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        "smiles": "Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)[nH+]c1",
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        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])c[nH+]2)cc1",
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        "id": "3_4",
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        "smiles": "[NH3+]c1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])cn2)cc1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4700003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.48,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]