Molecule FYI-1013624

A

Molecule Summary:

ID: FYI-1013624
Names:
InChIKey: QIXGHNLALDUHDP-AVNQGEAYSA-N
SMILES: C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC(O)C(C)(C)O

Received at FYIcenter.com on: 2025-01-17

Molecule ID: FYI-1013624 Edit

Molecule Structure InChIKey: QIXGHNLALDUHDP-AVNQGEAYSA-N

Molecule Structure SMILES String: C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC(O)C(C)(C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013624
FYIcenter.com

 21 21  0  0  1  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
  3 21  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013624-3D
FYIcenter.com

 47 47  0     1  0  0  0  0  0999 V2000
   -4.3956   -0.1593    1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    1.2213   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    1.6098   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.2355    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.1313    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -2.2098    0.4067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3366    0.7187    0.6190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9012    1.8205   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -3.3557    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    2.5738    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    2.8256   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -1.6005    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -2.8360   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -0.3215    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -2.9007   -2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    0.1845    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -0.5398   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.3877    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935   -0.0609   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    1.8666    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.1424   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.7682    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -1.8302    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4857   -2.3326   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4007    0.4178    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3650   -2.4802   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -1.4673   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    1.9651    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.6261   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450    2.8052    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335    2.4522    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  1  0  0  0  0
  2  8  1  0  0  0  0
  2 39  1  0  0  0  0
  3 21  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
$$$$

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