Molecule FYI-1006531

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A

Molecule Summary:

ID: FYI-1006531
Names:
InChIKey: HFAYQHIHIBTMBI-UHFFFAOYSA-N
SMILES: CC(=O)Nc1cc(C)cc(C)c1

Received at FYIcenter.com on: 2023-12-31

Molecule ID: FYI-1006531 Edit

Molecule Structure InChIKey: HFAYQHIHIBTMBI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Nc1cc(C)cc(C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006531
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    2.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    2.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  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
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006531-3D
FYIcenter.com

 25 25  0     0  0  0  0  0  0999 V2000
    2.8194   -1.1722   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    0.8514    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    0.4402    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -1.3309    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    0.9778    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.3889    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.9196    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893   -0.3821   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -2.7844    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    1.9920   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.0532    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    0.8857    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    2.4499    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -1.7034    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -0.7010    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   -2.9625   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -3.3322   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -3.1970    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    2.2486    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633    2.9057   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    1.6150   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    1.8592    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    1.4953   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    0.2329    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335    1.5364    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
$$$$

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2024-01-10, 2364👍, 0💬