Molecule FYI-1012258

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A

Molecule Summary:

ID: FYI-1012258
Names:
InChIKey: NUDUXKWZFJZDBX-UHFFFAOYSA-N
SMILES: CCOC(=O)CCc1ccc(O)c(C(C)(C)C)c1

Received at FYIcenter.com on: 2024-08-19

Molecule ID: FYI-1012258 Edit

Molecule Structure InChIKey: NUDUXKWZFJZDBX-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)CCc1ccc(O)c(C(C)(C)C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1012258
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2748    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012258-3D
FYIcenter.com

 40 40  0     0  0  0  0  0  0999 V2000
    4.0663    1.3223    0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -0.3174    0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    0.1777   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -1.2653   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.1016   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.0743   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -1.6053    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -2.5397   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.2680   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.8096   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    1.1423    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    0.6301   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    2.0535   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    2.2199    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.2081    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.0314   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -0.5228    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205   -0.9004    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -1.9900   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -0.8168   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -0.2758   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -2.5439    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -0.8403    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -1.7311    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -3.3888   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -2.8529   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -2.4112   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.2051   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    1.5648   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -0.1121   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    2.8998   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    3.1944    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    0.9686    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -0.7431    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    2.2458    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1735    0.3997   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -1.3282   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056   -1.8116    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4353   -0.1122    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789   -1.0652    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 35  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  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  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
$$$$

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2024-09-12, 1267👍, 0💬