Molecule FYI-1007854

A

Molecule Summary:

ID: FYI-1007854
Names:
InChIKey: SFDXUHBISWZRFR-UHFFFAOYSA-N
SMILES: C=C(C)C(=O)OCCOCCOc1ccc(Br)c(OCCOC(=O)C(=C)C)c1

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

Molecule ID: FYI-1007854 Edit

Molecule Structure InChIKey: SFDXUHBISWZRFR-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(C)C(=O)OCCOCCOc1ccc(Br)c(OCCOC(=O)C(=C)C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1007854
FYIcenter.com

 28 28  0  0  0  0  0  0  0  0999 V2000
   18.1865    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  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  7  1  0  0  0  0
  9  8  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  2  0  0  0  0
 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 18  2  0  0  0  0
 28 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007854-3D
FYIcenter.com

 53 53  0  0  0  0  0  0  0  0999 V2000
    7.9715    4.1954    4.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    4.5139    3.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794    5.9166    2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871    3.4022    2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963    2.2263    2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252    3.8307    1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    2.7764    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    2.0472   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853    2.9476   -1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0955    2.2870   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8878    3.2781   -2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208    2.6442   -3.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7923    3.4735   -4.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5342    4.8298   -4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3804    5.5893   -5.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4808    5.0175   -5.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4933    6.2075   -6.8654 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.7555    3.6321   -5.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8342    3.0105   -6.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6682    1.5668   -6.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4913    1.0053   -7.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    1.6719   -8.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9669    1.2546   -9.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2626    0.3532   -8.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6280    2.0385  -10.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3908    3.0395  -11.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3663    1.6514  -11.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9045    2.9195   -4.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    4.9533    4.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805    3.1718    4.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872    6.6196    3.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    6.2408    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0870    6.0159    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    3.2299   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    2.0727    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    1.2414   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818    1.6123    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301    1.4705   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    1.8573   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    4.0878   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235    3.7101   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7003    5.3323   -3.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    6.6436   -5.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213    1.3572   -6.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9545    1.0308   -5.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3326   -0.0729   -7.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5610    1.1529   -7.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3095    3.3559  -10.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1095    3.5772  -11.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    0.8242  -10.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5935    1.3378  -12.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6744    2.4994  -11.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1085    1.8641   -4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
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 15 16  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 48  1  0  0  0  0
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 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 1410👍, 0💬