Molecule FYI-1009090

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A

Molecule Summary:

ID: FYI-1009090
Names:
InChIKey: VPPJLAIAVCUEMN-GFCCVEGCSA-N
SMILES: COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009090 Edit

Molecule Structure InChIKey: VPPJLAIAVCUEMN-GFCCVEGCSA-N

Molecule Structure SMILES String: COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1009090
FYIcenter.com

 18 18  0  0  1  0  0  0  0  0999 V2000
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5000    0.0000 N   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
    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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009090-3D
FYIcenter.com

 36 36  0     1  0  0  0  0  0999 V2000
   -1.3290    2.1066   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.6060   -1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -0.6517    1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -1.3525    0.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -0.2706   -0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.1725    0.4467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5569    1.2596    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -0.7329   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.9267   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.9312   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507   -0.5030    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -0.1432   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.8075    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.7815   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.1171    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987   -0.5337   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    0.9116   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    3.4550    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.7977    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    1.6272    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.2914    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   -2.3233   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -2.7820    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -0.1308   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -1.3815    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.2367   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -1.4198    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.3996   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    0.2189    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -0.9487   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822    0.4831   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -1.1593   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520    1.6315   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    3.8400    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    3.5365    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    4.0570   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  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
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1621👍, 0💬