Molecule FYI-1007352

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A

Molecule Summary:

ID: FYI-1007352
Names:
InChIKey: BQYFZXQYFXPRDU-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(C(C)C(=O)O)ccc1CC(C)C

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

Molecule ID: FYI-1007352 Edit

Molecule Structure InChIKey: BQYFZXQYFXPRDU-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c1cc(C(C)C(=O)O)ccc1CC(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007352
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    8.4871    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    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
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007352-3D
FYIcenter.com

 38 38  0  0  1  0  0  0  0  0999 V2000
    3.3177   -1.3829    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -0.1067    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.0063    0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    1.0818   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    2.3226    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    3.5261   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    4.8429    0.5123 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7512    5.1583    1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    6.0256   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    7.0412   -0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    5.8580   -1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    3.4626   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    2.2441   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    1.0402   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -0.1900   -2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.8190   -2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.1268   -3.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -2.1160   -3.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -1.8707    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -1.1835    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -2.0648   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    2.3403    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    4.7484    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    5.2921    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    4.3554    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    6.0837    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    4.9930   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    4.3625   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    2.2513   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -0.9282   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    0.0635   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -1.0759   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.2405   -4.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.1206   -3.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.2703   -4.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -1.9172   -4.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -2.6314   -4.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -2.8005   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
$$$$

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2024-02-28, 1974👍, 0💬