Molecule FYI-1006193

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A

Molecule Summary:

ID: FYI-1006193
Names:
InChIKey: FUHZCTDEMXANRX-UHFFFAOYSA-N
SMILES: COc1ccc(CC(=O)OC(C)(C)C)cc1OC

Received at FYIcenter.com on: 2023-11-30

Molecule ID: FYI-1006193 Edit

Molecule Structure InChIKey: FUHZCTDEMXANRX-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(CC(=O)OC(C)(C)C)cc1OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006193
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006193-3D
FYIcenter.com

 38 38  0     0  0  0  0  0  0999 V2000
    3.2452   -0.2487   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.1678    0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.7490   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -0.4503    0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    0.1599    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -0.7502    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    0.0205   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    1.6154    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -0.6572   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.5989   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010   -0.1947   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.5587   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -1.7033    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.6130   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -0.4909    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -1.6490    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372    2.7339    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -0.8751   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.8008    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -0.6567    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -0.5282    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    0.6353   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -1.0142   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    0.3180   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.7604    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    2.0421    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    2.2237   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -1.6856   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.0300   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    1.4208   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.6088    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -2.5122    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098    3.0964    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    2.3262    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    3.5744    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -1.9240   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3655   -0.2471   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018   -0.7774    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
$$$$

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2023-12-10, 328👍, 0💬