[
  {
    "molid": "mol19416",
    "smiles": "CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1",
        "std_free_energy": -5.380159378051758,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1",
        "std_free_energy": -8.346464157104492,
        "relative_population": 0.4630943554234178
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1",
        "std_free_energy": -8.453666687011719,
        "relative_population": 0.515497964389921
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]