[
  {
    "molid": "mol11606",
    "smiles": "Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ncc(CO)c(C=[NH+][C@H](C)C(=O)[O-])c1O",
        "std_free_energy": -9.295919418334961,
        "relative_population": 0.8758275440046255
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1[nH+]cc(CO)c(C=N[C@H](C)C(=O)[O-])c1O",
        "std_free_energy": -7.214282512664795,
        "relative_population": 0.10923836159855482
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc(CO)c(C=N[C@H](C)C(=O)[O-])c1O",
        "std_free_energy": -8.411311149597168,
        "relative_population": 0.947371952149139
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ncc(CO)c(C=N[C@H](C)C(=O)[O-])c1[O-]",
        "std_free_energy": 1.511265516281128,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]