[
  {
    "molid": "mol4221",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1",
        "std_free_energy": -6.276342391967773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2ccncn2)cc1",
        "std_free_energy": 6.329812049865723,
        "relative_population": 0.3790373964866154
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        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccnc[nH+]2)cc1",
        "std_free_energy": 7.4582929611206055,
        "relative_population": 0.12262782562438382
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        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cc[nH+]cn2)cc1",
        "std_free_energy": 6.5524821281433105,
        "relative_population": 0.3033735223728869
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2ccncn2)cc1",
        "std_free_energy": 6.994646072387695,
        "relative_population": 0.19496125551611387
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2cc[nH+]cn2)cc1",
        "std_free_energy": 16.66176414489746,
        "relative_population": 0.7697260799726968
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2cc[nH+]cn2)cc1",
        "std_free_energy": 18.886985778808594,
        "relative_population": 0.083163876540611
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)[NH2+]c2ccncn2)cc1",
        "std_free_energy": 18.69489288330078,
        "relative_population": 0.10077657853739005
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccncn2)cc1",
        "std_free_energy": -6.651587963104248,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.1700001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]