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        "molfile": "\n  Marvin  01132102042D          \n\n 33 34  0  0  0  0            999 V2000\n    5.6268   -4.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0876   -5.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7392   -4.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5869   -5.8174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7250   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0908   -4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8361   -4.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9296   -5.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3683   -4.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1902   -4.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8858   -5.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0267   -5.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5247   -4.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2814   -5.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0154   -4.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5247   -5.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2814   -4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8249   -4.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1024   -4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6201   -4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0908   -3.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.5587   -4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3740   -5.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8361   -2.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.5587   -3.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8694   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2224   -5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6349   -5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4599   -5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6349   -4.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4541   -4.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6916   -5.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4003   -5.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0  0  0  0\n  3  1  1  0  0  0  0\n  4  2  1  0  0  0  0\n  5  3  1  0  0  0  0\n  6  9  1  0  0  0  0\n  7  6  1  0  0  0  0\n  8  2  2  0  0  0  0\n  9 20  1  0  0  0  0\n 10  3  2  0  0  0  0\n  5 11  1  0  0  0  0\n 12 11  1  0  0  0  0\n 13 17  1  0  0  0  0\n 14 12  2  0  0  0  0\n 15 12  1  0  0  0  0\n 16 14  1  0  0  0  0\n 17 15  2  0  0  0  0\n 18 13  1  0  0  0  0\n 19 18  1  0  0  0  0\n 20 19  1  0  0  0  0\n 21  6  2  0  0  0  0\n 22  7  2  0  0  0  0\n 23  9  1  0  0  0  0\n 24 21  1  0  0  0  0\n 25 22  1  0  0  0  0\n  5  4  1  0  0  0  0\n 16 13  2  0  0  0  0\n 24 25  2  0  0  0  0\n 27 28  1  0  0  0  0\n 28 29  2  0  0  0  0\n 29 26  1  0  0  0  0\n 30 27  2  0  0  0  0\n 31 26  2  0  0  0  0\n 32 26  1  0  0  0  0\n 33 27  1  0  0  0  0\nM  END",
        "smiles": "CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3.C(=C/C(=O)O)/C(=O)O",
        "formula": "C18H19N3O3S.C4H4O4",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "RACEMIC",
        "defined_stereo": 0,
        "ez_centers": 1,
        "molecular_weight": "473.5009",
        "optical_activity": "( + / - )",
        "references": [
          "86400281-6af0-42f4-9527-75fa58edabfc",
          "02a21967-e227-46c7-b0ee-5e9bee7b5abe"
        ],
        "stereo_centers": 1
      },
      "unii": "KX2339DP44"
    }
  ]
}