[
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    "molid": "mol16280",
    "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)O)c3csc(N)n3)[C@H]2SC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)O)c3csc([NH3+])n3)[C@H]2SC1",
        "std_free_energy": 0.3932112157344818,
        "relative_population": 0.1320268555573461
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      {
        "id": "0_3",
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        "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1",
        "std_free_energy": 0.5228106379508972,
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        "id": "0_10",
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        "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)O)c3csc(N)n3)[C@H]2SC1",
        "std_free_energy": -1.2020952701568604,
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      {
        "id": "1_6",
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        "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\\OCC(=O)O)c3csc(N)n3)[C@H]2SC1",
        "std_free_energy": 7.6039958000183105,
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      {
        "id": "1_7",
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        "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)O)c3csc(N)[nH+]3)[C@H]2SC1",
        "std_free_energy": 7.3436994552612305,
        "relative_population": 0.32377556618269326
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      {
        "id": "1_8",
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        "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)O)c3csc([NH3+])n3)[C@H]2SC1",
        "std_free_energy": 7.195857048034668,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]