Molecule FYI-1013039

A

Molecule Summary:

ID: FYI-1013039
Names:
InChIKey: GLKSLQGFGAMTOV-UHFFFAOYSA-N
SMILES: CCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O

Received at FYIcenter.com on: 2024-11-08

Molecule ID: FYI-1013039 Edit

Molecule Structure InChIKey: GLKSLQGFGAMTOV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013039
FYIcenter.com

 22 21  0  0  0  0  0  0  0  0999 V2000
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   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
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   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
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   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  1  0  0  0  0
  6  5  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  2  0  0  0  0
 14 12  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 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013039-3D
FYIcenter.com

 48 47  0     1  0  0  0  0  0999 V2000
   -5.2585   -0.2977    0.6897 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    1.1964    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -1.5830    1.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    1.5308   -1.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201   -0.6022   -0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4901    0.9072    1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -2.6245   -1.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.9585    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    0.5230   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    1.6823    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    0.7147    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    1.4246   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236   -0.4085   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    2.5973   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2484   -0.1298    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    2.3776   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2118   -1.2310   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -0.3889    0.2964 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6343   -0.9405    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    0.8806   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -1.6079   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.0619   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -0.4098    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.4020   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    2.6101   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4697   -1.3609    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   -0.5074   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    3.5248   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    2.7194    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2563   -0.0499    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1946   -1.3251   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8912   -2.1942    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6932   -0.8700    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9965    0.0008    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4509   -2.9245   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 47  1  0  0  0  0
  4 20  2  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1187👍, 0💬