Molecule FYI-1005332

A

Molecule Summary:

ID: FYI-1005332
Names:
InChIKey: XLVPUFSXBZEECD-UHFFFAOYSA-N
SMILES: CC(C)CCOc3cc2oc(c1ccccc1)cc(=O)c2c(O)c3OCCC(C)C

Received at FYIcenter.com on: 2023-10-25

Molecule ID: FYI-1005332 Edit

Molecule Structure InChIKey: XLVPUFSXBZEECD-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CCOc3cc2oc(c1ccccc1)cc(=O)c2c(O)c3OCCC(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005332
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    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
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    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  1  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 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 15  9  2  0  0  0  0
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 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005332-3D
FYIcenter.com

 60 62  0  0  0  0  0  0  0  0999 V2000
    1.6501    1.4040    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.5261    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257   -0.7349    2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    0.1382    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    1.3168    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    2.0497    1.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474    2.2709    1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    2.3371    3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4344    2.5188    3.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756    2.5873    4.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    2.8182    4.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6091    2.9592    6.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6083    4.2221    7.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9949    4.3603    8.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879    3.2412    9.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    1.9822    8.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166    1.8411    7.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1519    2.9203    4.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    2.8007    2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335    2.8522    1.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904    2.6289    2.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7765    2.6027    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6239    2.7594   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    2.4448    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3794    0.3361   -4.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
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  4 39  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30 60  1  0  0  0  0
M  END
$$$$

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2023-11-02, 1316👍, 0💬