Molecule FYI-1001264

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A

Molecule Summary:

ID: FYI-1001264
SMILES: C1(=C(C(=C[C@]([C@H]1OC(=O)C)(CC#N)OC(=O)C)Br)OC)Br

Received at FYIcenter.com on: 2022-04-20

Molecule ID: FYI-1001264 Edit

Molecule Structure SMILES String: C1(=C(C(=C[C@]([C@H]1OC(=O)C)(CC#N)OC(=O)C)Br)OC)Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1001264
FYIcenter.com

 21 21  0  0  1  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
  5 11  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  3  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001264-3D
FYIcenter.com

 34 34  0  0  1  0  0  0  0  0999 V2000
   -1.6973    0.4754    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    1.3633   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    0.8727   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.4329   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -1.5133   -0.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4975   -1.0485    0.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1627   -1.6197    1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -2.8944    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -3.5865    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -3.3830    2.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -2.0310    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.0236    2.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -0.2300    3.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -2.6479   -0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.5367   -2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -1.5715   -2.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -3.7571   -2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    2.1046   -0.5929 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    2.7335   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    3.5311    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    0.8996    0.2682 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -0.7445   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -1.4007   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -2.5402    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053   -3.9658    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -3.9958    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.3690    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -2.9383    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -3.9895   -2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -3.5548   -4.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -4.6052   -2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    4.5780    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    3.3482    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    3.4056   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  6  0  0  0
  6  7  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
$$$$

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2022-05-01, 594👍, 0💬