[
  {
    "molid": "mol19080",
    "smiles": "Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2",
        "std_free_energy": -6.548188209533691,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncsc1CCOc1ccc2c(c1)-c1[nH][nH+]c(-c3ccc(C#N)nc3)c1C2",
        "std_free_energy": 2.956650972366333,
        "relative_population": 0.35388564351745605
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]csc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2",
        "std_free_energy": 3.1009929180145264,
        "relative_population": 0.306320480070118
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)[nH+]c3)c1C2",
        "std_free_energy": 2.9972856044769287,
        "relative_population": 0.33979387641242603
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]