Molecule FYI-1005119

A

Molecule Summary:

ID: FYI-1005119
Names:
InChIKey: YAOSLCICKVKZEM-UHFFFAOYSA-N
SMILES: Cc2cc(O)c(C(=O)CCCCCCCC(=O)N1CCCCC1)c(=O)o2

Received at FYIcenter.com on: 2023-10-15

Molecule ID: FYI-1005119 Edit

Molecule Structure InChIKey: YAOSLCICKVKZEM-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc(O)c(C(=O)CCCCCCCC(=O)N1CCCCC1)c(=O)o2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005119
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  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
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  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
 23 18  1  0  0  0  0
 24  6  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 26  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005119-3D
FYIcenter.com

 55 56  0     0  0  0  0  0  0999 V2000
   -5.5510    1.9049   -0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.3405   -1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.6114    0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -1.6745   -1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    1.5804    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -0.2500   -0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273   -1.7059   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7914    0.2048   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939   -2.4076    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6865   -0.4591    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5564   -1.9807    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5521    0.7699    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    1.9215    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    1.4062    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    2.5216    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    2.0044    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    1.1688   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423    0.0866   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -1.2000   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    0.4203    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895   -2.2476   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -1.9453    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -2.9497    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5192   -2.0189   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1242   -0.0540   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7251   -2.1611    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0131   -3.4938    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7299   -0.1687    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4042   -0.1063    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1397   -2.4300    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9742   -2.3541   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403   -0.4539   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0700    1.9595   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    0.2018   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0786    0.8191   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    0.7186    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    3.1298    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0384    2.8532    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    1.4053    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -3.2738   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.7379   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047   -2.9130    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281   -3.9700    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.9210   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 55  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
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 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2919👍, 0💬