Molecule FYI-1013288

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A

Molecule Summary:

ID: FYI-1013288
Names:
InChIKey: KAGKFSYVRVNAND-UHFFFAOYSA-N
SMILES: CCc1cccc(OC(C)=O)c1

Received at FYIcenter.com on: 2024-12-04

Molecule ID: FYI-1013288 Edit

Molecule Structure InChIKey: KAGKFSYVRVNAND-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc1cccc(OC(C)=O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013288
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    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
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    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
    3.6374    0.7000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   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
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  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  6  1  0  0  0  0
 12 11  2  0  0  0  0
 12  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013288-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
    1.8324    0.1543   -0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.7683    1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.0757   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -1.0360   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -0.4145   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.1617    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    0.4842   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.9745    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    2.0603    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    1.7216    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -0.4964    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423   -0.8164   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -0.4882   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.6284   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -1.3780   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    1.4368    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.5699    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -2.6624    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -1.4149    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    3.0235    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.4265    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -1.4781   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -1.3272    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.1077   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
$$$$

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