[
  {
    "molid": "mol8111",
    "smiles": "CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1",
        "std_free_energy": -6.900164604187012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH+](C)C)nc2ncc(=O)[nH]c12",
        "std_free_energy": -1.0704271793365479,
        "relative_population": 0.42343895464814846
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH+](C)C)c2[nH]c(=O)cnc2n1",
        "std_free_energy": -0.6032058596611023,
        "relative_population": 0.2653867083736706
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc(N(C)C)c2[nH]c(=O)c[nH+]c2n1",
        "std_free_energy": 0.9486519694328308,
        "relative_population": 0.05622324087202641
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2[nH+]1",
        "std_free_energy": -0.12555330991744995,
        "relative_population": 0.16460283133719203
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1nc2ncc(=O)[nH]c2c(N(C)C)[nH+]1",
        "std_free_energy": 0.47431036829948425,
        "relative_population": 0.09034826476896249
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc(N(C)C)c2[n-]c(=O)cnc2n1",
        "std_free_energy": 2.529534339904785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]