[
  {
    "molid": "mol16135",
    "smiles": "Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1",
        "std_free_energy": -6.777141094207764,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)[nH+]2)s1",
        "std_free_energy": -1.466262698173523,
        "relative_population": 0.08739691537460581
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(C)c(-c2cc[nH+]c(Nc3ccc(N(C)C)cc3)n2)s1",
        "std_free_energy": -1.7547115087509155,
        "relative_population": 0.11661860215736274
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(C)c(-c2ccnc([NH2+]c3ccc(N(C)C)cc3)n2)s1",
        "std_free_energy": -1.7513883113861084,
        "relative_population": 0.11623169876022922
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(C)c(-c2ccnc(Nc3ccc([NH+](C)C)cc3)n2)s1",
        "std_free_energy": -3.2737069129943848,
        "relative_population": 0.5326711229771399
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1[nH+]c(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1",
        "std_free_energy": -1.986790657043457,
        "relative_population": 0.14708166073066226
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]