Molecule FYI-1007856

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Molecule Summary:

ID: FYI-1007856
Names:
InChIKey: RHQDHVMKCMJXFR-UHFFFAOYSA-N
SMILES: CC(C)C(=O)Oc1ccc(Br)cc1

Received at FYIcenter.com on: 2024-03-19

Molecule ID: FYI-1007856 Edit

Molecule Structure InChIKey: RHQDHVMKCMJXFR-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)C(=O)Oc1ccc(Br)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1007856
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   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  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007856-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
   -4.9233   -0.0863   -0.5830 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    0.1663    0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -0.4519   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.0605    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    1.3582    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -1.0738   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -0.1535   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.1088    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.0833    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    1.2423    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -1.1417    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    1.1837   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -0.0083   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -0.3107    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    1.6401   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.4548    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    2.0808    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.8691   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -1.0527   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -2.0890   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.9695    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    2.1735   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -2.0784    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    2.0760   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
$$$$

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2024-03-23, 530👍, 0💬