Molecule FYI-1001104

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Molecule Summary:

ID: FYI-1001104
SMILES: CCCCCC(C)(C)C1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O

Received at FYIcenter.com on: 2022-01-03

Molecule ID: FYI-1001104 Edit

Molecule Structure SMILES String: CCCCCC(C)(C)C1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001104
FYIcenter.com

 57 58  0  0  0  0  0  0  0  0999 V2000
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   -7.8135    1.3545    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7445    0.1038   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -0.0173    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -1.1469   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -2.4642   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -0.8382   -2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -1.2662   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -2.2255   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -2.3369   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -1.4851   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -0.5234    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4585   -0.6829    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2387    3.0664   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    2.6675   -2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5096   -0.1581    2.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0501   -0.2372    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -2.3779   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -3.2690   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9805    2.4053    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -2.0158    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
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 17 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
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  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
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 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001104-3D
FYIcenter.com

 57 58  0  0  1  0  0  0  0  0999 V2000
   11.7184    1.6888   -3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097    2.4199   -2.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8822    1.6743   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6778    2.4500   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313    1.7442    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691    2.4561    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345    2.3731   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    1.6516    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    3.9077    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    4.9713    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    6.2883    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854    6.6204    2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781    5.5824    2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800    4.2389    2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    7.9029    2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967    8.9464    1.6717 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5751   10.3453    2.1185 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9360   10.7183    3.4703 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4108   10.5335    3.4320 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0880    9.1167    2.9677 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6427    8.9048    1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    8.9120    2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    9.2699    3.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    8.3258    1.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   11.5062    2.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222   12.0847    3.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4413    0.6973   -3.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4913    1.5681   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7672    2.5451   -3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    3.4239   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6254    1.5433   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5669    0.6740   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0047    3.4557   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    1.6258    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    0.7256   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8866    2.9123   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004    2.8013    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    0.6509    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079    2.1510    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366    1.5203    2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    4.8146   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    7.0269    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8905    5.8079    3.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497    3.4623    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279    8.8198    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669   10.3786    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691   10.0959    4.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   10.7641    4.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    8.3551    3.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    8.1673    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   11.3721    2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2418   11.4212    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
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  3  4  1  0  0  0  0
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  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
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 11 12  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 21  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
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 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
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 27 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-02-04, 2643👍, 0💬