Molecule FYI-1002627

A

Molecule Summary:

ID: FYI-1002627
Names:
InChIKey: RGAYCSMWAMNOSF-GDNBJRDFSA-N
SMILES: C/C(C(=O)O)=C/1C(=O)CC3C1(C)CCC2CC(=O)CCC23C

Received at FYIcenter.com on: 2023-04-16

Molecule ID: FYI-1002627 Edit

Molecule Structure InChIKey: RGAYCSMWAMNOSF-GDNBJRDFSA-N

Molecule Structure SMILES String: C/C(C(=O)O)=C/1C(=O)CC3C1(C)CCC2CC(=O)CCC23C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002627
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2516    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    7.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    6.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    9.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    7.7160    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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  3  1  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  1  0  0  0  0
 12  7  1  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 15  2  0  0  0  0
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 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002627-3D
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
    0.9626   -0.0269    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -0.1489    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    0.9655    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    2.0655    1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    0.6132    1.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9516   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -2.0667   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -3.0352    0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -1.8441   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.4933   -2.1850 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6546   -0.5341   -1.3159 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7066   -1.6243   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    0.8259   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    1.2522   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.4457   -3.5049 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2019    2.2530   -4.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    2.5972   -5.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    3.7586   -5.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    1.4219   -5.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    0.5237   -4.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.1145   -3.6096 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9047   -0.9018   -4.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.6276    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -0.9906    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2999   -2.6393   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3503    0.7902   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    1.6135   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    0.5271   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    2.1943   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    2.0847   -2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.7184   -5.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    3.1842   -4.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    0.8776   -6.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    1.7975   -5.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5619   -1.6446   -4.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
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 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-17, 466👍, 0💬