Molecule FYI-1006162

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A

Molecule Summary:

ID: FYI-1006162
Names:
InChIKey: CODDJUHMESRGNI-UHFFFAOYSA-N
SMILES: COc1ccc(CC(=O)OC(C)C)cc1OC

Received at FYIcenter.com on: 2023-11-29

Molecule ID: FYI-1006162 Edit

Molecule Structure InChIKey: CODDJUHMESRGNI-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1006162
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.2747    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
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    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
    4.8497    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0998    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
  3  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
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006162-3D
FYIcenter.com

 35 35  0     0  0  0  0  0  0999 V2000
    3.3621    0.5353    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    1.9822    0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -0.4469   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -0.4480   -1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -0.3143    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.2711    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    0.2067   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    0.8647    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.5335    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -0.0891   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    0.8243    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -0.3951    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -1.5739    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151    1.0010    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -1.2929   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    2.6828   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -1.7321   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.5516    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -1.1919    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    0.5024   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.8183    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -2.4580    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    2.0751    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308    0.7929   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    0.7677    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -1.5593   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -1.6299    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -1.8709   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -2.5555   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    2.0602   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    2.9899   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    3.5778   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817   -2.3937    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -2.1789   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767   -1.5860   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  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
M  END
$$$$

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2023-12-08, 2186👍, 0💬