Molecule FYI-1007353

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A

Molecule Summary:

ID: FYI-1007353
Names:
InChIKey: AKSOYTKQGJZJQR-UHFFFAOYSA-N
SMILES: COc1cc(C(C)C(=O)O)ccc1CC(C)C

Received at FYIcenter.com on: 2024-02-16

Molecule ID: FYI-1007353 Edit

Molecule Structure InChIKey: AKSOYTKQGJZJQR-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(C(C)C(=O)O)ccc1CC(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007353
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 15  5  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007353-3D
FYIcenter.com

 37 37  0  0  1  0  0  0  0  0999 V2000
    1.0916   -0.5849   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -0.0785   -0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.4923    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -1.6472    1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.0583    2.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -3.2398    3.8082 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0338   -2.7552    4.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -4.3892    3.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -4.8419    3.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -4.9083    2.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -1.3020    3.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -0.1430    2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.2932    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    1.6119    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    2.6972    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    3.0654    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    3.9611    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -0.0654   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -0.3818    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.6535   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -2.2391    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -3.6688    4.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -2.3193    4.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -1.9917    5.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -3.5832    5.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -4.4346    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -1.5851    4.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    0.4380    2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    1.4020   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    2.0198    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    2.3283    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    3.6542    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    2.1825    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    3.6664    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    4.4435    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    4.6888    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    3.7290   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 183👍, 0💬