Molecule FYI-1002350

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A

Molecule Summary:

ID: FYI-1002350
Names:
InChIKey: SYRIIFZUZOIRNU-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C)(C)CCCCCBr

Received at FYIcenter.com on: 2023-03-03

Molecule ID: FYI-1002350 Edit

Molecule Structure InChIKey: SYRIIFZUZOIRNU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)C(C)(C)CCCCCBr

Download SDF Download SVG Structure in 2D SDF:

FYI-1002350
FYIcenter.com

 14 13  0  0  0  0  0  0  0  0999 V2000
   12.1244    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002350-3D
FYIcenter.com

 35 34  0     0  0  0  0  0  0999 V2000
   -6.0500    0.8252   -0.6979 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    1.0106    0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0497   -1.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -1.3411    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -1.0861    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.6715   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.3810    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -1.5965    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -2.5860   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -0.0684   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    0.0662   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    0.3134    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    2.2385   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    3.3264    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -1.9919    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150   -0.3046    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487    0.2240   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -1.4680   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    0.4014    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -1.2814    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.5125    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -0.7755    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.7030    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.4689   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -2.8059   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -2.4376   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -0.7029   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    0.9784   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    1.1315    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -0.5853    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    2.1148   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    2.5077   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    4.2813    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    3.4487    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    3.0625    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 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 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
$$$$

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2023-04-04, 2060👍, 0💬