Molecule FYI-1008270

A

Molecule Summary:

ID: FYI-1008270
Names:
InChIKey: DDUHZTYCFQRHIY-RBHXEPJQSA-N
SMILES: COC1=CC(=O)C[C@@H](C)[C@]13Oc2c(Cl)c(OC)cc(OC)c2C3=O

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008270 Edit

Molecule Structure InChIKey: DDUHZTYCFQRHIY-RBHXEPJQSA-N

Molecule Structure SMILES String: COC1=CC(=O)C[C@@H](C)[C@]13Oc2c(Cl)c(OC)cc(OC)c2C3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008270
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
    6.9468    3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625    6.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782    7.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311    6.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    5.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    7.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    4.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5844    3.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5858    7.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    8.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
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 12 11  2  0  0  0  0
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  8 13  1  6  0  0  0
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 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008270-3D
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
    2.4502   -2.9483   -0.5177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -1.3861   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -1.4171    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    1.9529    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    0.1201   -0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    2.7567    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -0.9787    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -0.4149   -0.2717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9518   -0.3264   -1.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2528    0.4762   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    0.8817    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -0.8312    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.2220   -2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    0.6211    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.7114   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.0349   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.6786    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    1.4502    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -1.2854   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    0.8838    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -0.4741    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3308   -0.9098   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8534    0.4085    2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    3.4621   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.7052   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    4.6918    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7825   -1.4087   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908   -1.4160   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
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  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 35  1  0  0  0  0
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 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-11, 1095👍, 0💬