[
  {
    "molid": "mol513",
    "smiles": "CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1",
        "std_free_energy": -2.3836028575897217,
        "relative_population": 0.4121332667358412
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -2.6599955558776855,
        "relative_population": 0.5433422729533394
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1",
        "std_free_energy": 5.728181838989258,
        "relative_population": 0.424801272888302
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CO/[NH+]=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": 6.137572765350342,
        "relative_population": 0.2820912330311877
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1",
        "std_free_energy": 6.109712600708008,
        "relative_population": 0.29006084306461066
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",
        "std_free_energy": -10.508550643920898,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]