Molecule FYI-1014776

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A

Molecule Summary:

ID: FYI-1014776
Names:
InChIKey: SBTSOUSSYNGQHT-UHFFFAOYSA-N
SMILES: CCCCC(CC)COC(=O)c1ccc(C(C)(C)C)cc1

Received at FYIcenter.com on: 2025-05-22

Molecule ID: FYI-1014776 Edit

Molecule Structure InChIKey: SBTSOUSSYNGQHT-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCC(CC)COC(=O)c1ccc(C(C)(C)C)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1014776
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.5493    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    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  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  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  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
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014776-3D
FYIcenter.com

 51 51  0     1  0  0  0  0  0999 V2000
   -0.9288   -0.5604   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -2.7237    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.1633   -0.0915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6838   -0.3658   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    1.1295    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192    0.7402   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -1.0238   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887    0.8550   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1439    0.2058   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.2410   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    0.5331    2.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    0.3519   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    2.4168   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077    0.4994    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805    1.3002   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -1.1447   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    1.0521   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -0.9083   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -1.5195    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5258    0.4774   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.7438   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -0.9723    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0470    1.4958    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401    1.3213   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4410   -1.6201    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757   -0.4757   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4195   -0.3825    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5739    0.5822   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7313   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    0.8241   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    2.7922   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    2.8790    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    2.7749   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -0.5799    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853    0.8372    2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1770    0.8634   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -1.7997    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    2.1334   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -2.8008    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    1.1456   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
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  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  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 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-06-21, 1034👍, 0💬