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        "molfile": "\n  Marvin  01132109592D          \n\n 22 22  0  0  0  0            999 V2000\n    0.4910    0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2121    0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2278    0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4910   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2121    1.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9133    0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9467    0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2278    1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2278   -1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2121   -1.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9133    1.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6343    0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9467   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6343    1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3532    0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6656   -1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3532    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3866   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0833   -1.1767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3866    0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.8044   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.5210   -1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  1  3  1  0  0  0  0\n  1  4  2  0  0  0  0\n  2  5  2  0  0  0  0\n  2  6  1  0  0  0  0\n  3  7  1  0  0  0  0\n  3  8  2  0  0  0  0\n  4  9  1  0  0  0  0\n  4 10  1  0  0  0  0\n  5 11  1  0  0  0  0\n  6 12  1  0  0  0  0\n  7 13  1  0  0  0  0\n 11 14  1  0  0  0  0\n 12 15  1  0  0  0  0\n 13 16  1  0  0  0  0\n 14 17  1  0  0  0  0\n 16 18  1  0  0  0  0\n 18 19  1  0  0  0  0\n 18 20  1  0  0  0  0\n 19 21  1  0  0  0  0\n 21 22  1  0  0  0  0\n  9 13  1  0  0  0  0\nM  END",
        "smiles": "CCC/C(=N\\OCC)/C1=C(CC(CC(C)SCC)CC1=O)O",
        "formula": "C17H29NO3S",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "MIXED",
        "defined_stereo": 0,
        "ez_centers": 1,
        "molecular_weight": "327.4838",
        "optical_activity": "UNSPECIFIED",
        "references": [
          "9b84a8e7-32fa-4370-9c44-07b2c3ef158c",
          "a2d9a686-2daa-4f33-a7b4-bb012300009c"
        ],
        "stereo_centers": 2
      },
      "unii": "1189NNQ8F6"
    }
  ]
}