[
  {
    "molid": "mol19009",
    "smiles": "CN(C)CCNC(=O)c1ccc(NNc2ccnc3cccc([N+](=O)[O-])c23)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1ccc(N[NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1",
        "std_free_energy": -6.682799816131592,
        "relative_population": 0.10121670868122107
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1ccc(NNc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1",
        "std_free_energy": -7.213604927062988,
        "relative_population": 0.17209883944489732
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc(NNc2ccnc3cccc([N+](=O)[O-])c23)cc1",
        "std_free_energy": -8.613836288452148,
        "relative_population": 0.6980566926957084
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc(NNc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1",
        "std_free_energy": -6.961561679840088,
        "relative_population": 0.7983232726268568
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1ccc(N[NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1",
        "std_free_energy": -5.394758224487305,
        "relative_population": 0.1666190657743434
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]