Molecule FYI-1013800

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A

Molecule Summary:

ID: FYI-1013800
Names:
InChIKey: XWKHAPYNFHYMOT-UHFFFAOYSA-N
SMILES: COC(=O)C(COC(=O)c1ccccc1)CN(C)C

Received at FYIcenter.com on: 2025-01-26

Molecule ID: FYI-1013800 Edit

Molecule Structure InChIKey: XWKHAPYNFHYMOT-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C(COC(=O)c1ccccc1)CN(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1013800
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   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  2  0  0  0  0
  5  3  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  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013800-3D
FYIcenter.com

 38 38  0  0  1  0  0  0  0  0999 V2000
    1.2072   -0.3014   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -0.3026   -1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081   -1.2917   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -2.1147   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -1.1883   -0.4497 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8908   -0.9566    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.7228    1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    0.4783    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    1.3956    2.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    0.5760    2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8607   -0.5432    2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262   -0.3844    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8066    0.8861    2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220    2.0029    2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6561    1.8530    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -2.4738   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -2.8549   -2.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805   -1.8322   -3.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197   -4.1256   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.6126   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -0.3043   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.1622   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -0.3278   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -1.8442    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.1393    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191   -1.5338    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8408   -1.2473    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701    1.0063    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4711    2.9928    2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460    2.7265    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -3.3019   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725   -2.3888   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -0.9823   -3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -2.2196   -4.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921   -1.4699   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652   -4.9120   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -4.0456   -2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -4.4659   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1272👍, 0💬