Molecule FYI-1013047

A

Molecule Summary:

ID: FYI-1013047
Names:
InChIKey: QPKOBALVHPBLOB-UHFFFAOYSA-N
SMILES: CC3(c1ccccc1)CC(c2ccccc2)CCC3C(=O)O

Received at FYIcenter.com on: 2024-11-11

Molecule ID: FYI-1013047 Edit

Molecule Structure InChIKey: QPKOBALVHPBLOB-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3(c1ccccc1)CC(c2ccccc2)CCC3C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013047
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    4.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    4.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    4.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193    4.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    4.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    2.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 12 18  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013047-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    2.5394    0.0353   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -0.0946    0.4501 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0693   -0.0281    1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    1.1092    2.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    1.2441    4.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.2414    4.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -0.9068    4.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -1.0415    2.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    1.1722   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    1.1921    0.1530 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8327    2.4614   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    2.8028   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    3.9415   -2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    4.7614   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    4.4466    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    3.3041    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -0.0472   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -1.3385   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.3479   -0.2143 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9014   -2.7436    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -3.6273    0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -2.9857   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    1.0422    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -0.1479   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.6525    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    1.9280    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    2.1427    4.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.3512    5.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -1.7038    4.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -1.9711    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    1.1983   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    2.1002    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.1547    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    2.1737   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    4.1859   -3.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803    5.6429   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    5.0852    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    3.0740    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -0.0032   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -0.0762   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -2.1685   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.5253    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -1.2798   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -2.2766   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1027👍, 0💬