Molecule FYI-1001088

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Molecule Summary:

ID: FYI-1001088
SMILES: CC1=CC[C@H](CC1=O)C(=C)C

Received at FYIcenter.com on: 2021-12-15

Molecule ID: FYI-1001088 Edit

Molecule Structure SMILES String: CC1=CC[C@H](CC1=O)C(=C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001088
FYIcenter.com

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.7321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.7869    0.0000 H   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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  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
$$$$

Download SDF Structure in 3D SDF:

FYI-1001088-3D
FYIcenter.com

 25 25  0  0  1  0  0  0  0  0999 V2000
    1.9101   -1.4774   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.8075    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -1.4722    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -0.8244    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    0.6669   -0.2910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7567    1.3691    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.6872    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    1.3245    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.3291   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    1.8937   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    1.2916    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -2.5678   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -1.2249    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -1.1647   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -2.5596    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -0.9808    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.3472   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    0.7166   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    1.3503    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    2.4165    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850    2.3456   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    1.9157   -2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    1.8203    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    1.7629    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    0.2631    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  6  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-13, 1144👍, 0💬