[
  {
    "molid": "mol15210",
    "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O",
        "std_free_energy": -7.476437568664551,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
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        "smiles": "[NH3+]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O",
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        "relative_population": 0.7084885967793669
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        "id": "1_2",
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        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)[NH2+]CNS2(=O)=O",
        "std_free_energy": 7.484126567840576,
        "relative_population": 0.0832640090299275
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        "id": "1_3",
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        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC[NH2+]S2(=O)=O",
        "std_free_energy": 6.567416191101074,
        "relative_population": 0.20824739419070556
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        "id": "-1_1",
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        "smiles": "[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O",
        "std_free_energy": 1.4369362592697144,
        "relative_population": 0.3668879904837973
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        "id": "-1_2",
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        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O",
        "std_free_energy": 0.8913455009460449,
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        "id": "-2_1",
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        "smiles": "[NH-]S(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O",
        "std_free_energy": 5.085956573486328,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
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        "pka_value": 8.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.78,
        "charge_state_pre": 0,
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        "data_source": "OCHEM"
      },
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        "pka_value": 8.76,
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        "data_source": "OCHEM"
      },
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        "pka_value": 8.4200001,
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      },
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        "pka_value": 8.75,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.53,
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        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 1,
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        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.07,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.84,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.13,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.95,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.88,
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        "data_source": "OCHEM"
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        "pka_value": 8.84000015258789,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 9.86,
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        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]