[
  {
    "molid": "mol11117",
    "smiles": "Cc1nc(SCC(=O)O)nc2c1ncn2C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1[nH+]c(SCC(=O)[O-])nc2c1ncn2C",
        "std_free_energy": -2.0962512493133545,
        "relative_population": 0.1009387799505764
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1nc(SCC(=O)O)nc2c1ncn2C",
        "std_free_energy": -4.2134690284729,
        "relative_population": 0.8385984388505828
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        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(SCC(=O)O)nc2c1[nH+]cn2C",
        "std_free_energy": 6.857397556304932,
        "relative_population": 0.2522214904296571
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc(SCC(=O)O)[nH+]c2c1ncn2C",
        "std_free_energy": 7.084144592285156,
        "relative_population": 0.20105139980168552
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1[nH+]c(SCC(=O)O)nc2c1ncn2C",
        "std_free_energy": 6.083813667297363,
        "relative_population": 0.5466952518553579
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1nc(SCC(=O)O)[nH+]c2c1[nH+]cn2C",
        "std_free_energy": 19.064922332763672,
        "relative_population": 0.20566317914250348
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1[nH+]c(SCC(=O)[O-])[nH+]c2c1[nH+]cn2C",
        "std_free_energy": 18.392305374145508,
        "relative_population": 0.4029678316466365
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+]c(SCC(=O)O)nc2c1[nH+]cn2C",
        "std_free_energy": 18.835430145263672,
        "relative_population": 0.2587162665930672
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Cc1[nH+]c(SCC(=O)O)[nH+]c2c1ncn2C",
        "std_free_energy": 19.503427505493164,
        "relative_population": 0.1326527226177927
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]