Molecule FYI-1013496

A

Molecule Summary:

ID: FYI-1013496
Names:
InChIKey: KTGBWNBPFFGVTI-UHFFFAOYSA-N
SMILES: Cc1ccc(C(C)C)cc1Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O

Received at FYIcenter.com on: 2024-12-19

Molecule ID: FYI-1013496 Edit

Molecule Structure InChIKey: KTGBWNBPFFGVTI-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1ccc(C(C)C)cc1Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013496
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17  8  1  0  0  0  0
 18  6  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 20  2  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23  3  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013496-3D
FYIcenter.com

 56 57  0     0  0  0  0  0  0999 V2000
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    0.8477   -2.4039   -1.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711   -2.2895    1.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    1.2721    2.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -4.5132   -1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.4115   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    0.9559   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.3033   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -0.3971    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    0.5500    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    1.7165    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999    0.3957    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    0.0701   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    2.3216   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2392    1.9157    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -1.6371    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    2.8015   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -2.3632   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -1.4206    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5377   -0.2397   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  1 53  1  0  0  0  0
  2 18  1  0  0  0  0
  2 55  1  0  0  0  0
  3 20  1  0  0  0  0
  3 56  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
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  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
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 12 34  1  0  0  0  0
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 14 27  1  0  0  0  0
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 18 22  1  0  0  0  0
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 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 28  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
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 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
$$$$

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2025-01-07, 1123👍, 0💬