Molecule FYI-1002049

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A

Molecule Summary:

ID: FYI-1002049
Names:
InChIKey: HEFNNWSXXWATRW-SNVBAGLBSA-N
SMILES: CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1

Received at FYIcenter.com on: 2023-01-24

Molecule ID: FYI-1002049 Edit

Molecule Structure InChIKey: HEFNNWSXXWATRW-SNVBAGLBSA-N

Molecule Structure SMILES String: CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002049
FYIcenter.com

 15 15  0  0  1  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002049-3D
FYIcenter.com

 33 33  0     1  0  0  0  0  0999 V2000
   -4.4457   -1.0032    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -1.9114    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.4411    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.8194   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.7393   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    0.5935    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.5152    0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6076   -0.7760    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.6299   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    0.2281   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    1.1791    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    0.1549   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    1.1057    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    1.3495   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -0.9233    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -0.2527   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    1.0242   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.6907    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    0.8896    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -1.1167    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    0.0879    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -1.5849    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -2.4813   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.9688   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -1.3895   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -0.1099   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.5855    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.2449   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.4534    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    2.3792   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.9294   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    1.3896   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -1.9305    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
$$$$

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2023-01-24, 586👍, 0💬