Molecule FYI-1004487

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A

Molecule Summary:

ID: FYI-1004487
Names:
InChIKey: CDFKJSCCQGJMHM-YWEYNIOJSA-N
SMILES: C=CC=c1ccc(=O)c(OC)c1

Received at FYIcenter.com on: 2023-09-08

Molecule ID: FYI-1004487 Edit

Molecule Structure InChIKey: CDFKJSCCQGJMHM-YWEYNIOJSA-N

Molecule Structure SMILES String: C=CC=c1ccc(=O)c(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004487
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    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
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.8999    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004487-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
    1.8858    1.6898   -0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.8157   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -0.6113    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.5511   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.5935   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.8846    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -0.7477   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -1.9659    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -0.5477    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.6785   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    2.3175    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    0.7424   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    1.5665   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -2.7812    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -2.9104    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.4505    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    1.6269   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    2.6519    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    3.2002    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    1.6551    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    1.6916   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.1371    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$

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2023-09-10, 1746👍, 0💬