[
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    "molid": "mol34045",
    "smiles": "C/C(=C(\\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/C(=C(\\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N",
        "std_free_energy": -2.345106363296509,
        "relative_population": 0.2310374868093604
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C/C(=C(\\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N",
        "std_free_energy": -0.8836221694946289,
        "relative_population": 0.0535757094852545
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C/C(=C(\\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1cnc(C)nc1N",
        "std_free_energy": -2.8637547492980957,
        "relative_population": 0.38808654307633417
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C/C(=C(\\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N",
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        "relative_population": 0.2802930437867784
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        "id": "2_2",
        "charge": 2,
        "smiles": "C/C(=C(\\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1c[nH+]c(C)nc1N",
        "std_free_energy": 4.7055182456970215,
        "relative_population": 0.23295003607178766
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      {
        "id": "2_11",
        "charge": 2,
        "smiles": "C/C(=C(\\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1c[nH+]c(C)nc1N",
        "std_free_energy": 6.237205982208252,
        "relative_population": 0.05035693052177886
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      {
        "id": "2_15",
        "charge": 2,
        "smiles": "C/C(=C(\\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N",
        "std_free_energy": 4.432019233703613,
        "relative_population": 0.3062258816935438
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      {
        "id": "2_16",
        "charge": 2,
        "smiles": "C/C(=C(\\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1c[nH+]c(C)nc1N",
        "std_free_energy": 4.8174214363098145,
        "relative_population": 0.20828780527326288
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      {
        "id": "2_25",
        "charge": 2,
        "smiles": "C/C(=C(\\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1[NH3+]",
        "std_free_energy": 5.987530708312988,
        "relative_population": 0.06463858545193052
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.30000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]