Molecule Editor

Molecule ID: FYI-1003702 Edit

Molecule Structure InChIKey: VNLQNGYIXVTQRR-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)C3CCC4(O)C2=CC(=O)C1CC(O)C(O)CC1(C)C2CCC34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003702
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8510    2.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    2.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934    2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6302    3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5038    5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406    6.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9364    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4322    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384    2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3058    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2343    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    4.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    6.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    5.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    5.9936    0.0000 O   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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  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
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 19 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003702-3D
FYIcenter.com

 56 59  0  0  1  0  0  0  0  0999 V2000
    0.7718    1.4174   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.6784   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.4605   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    1.3422    0.5297 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5223    2.7514    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.8866    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    1.4489    1.4009 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0704    1.3915    2.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471    0.8293    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    1.6057    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544    0.9306   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1246    1.4022   -1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175   -0.3256    0.5193 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5747   -0.5720    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0818   -1.7966    0.9293 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1939   -1.5152    2.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260   -2.9969    0.6448 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1779   -3.3105   -0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6982   -2.7055    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335   -1.4516    0.4997 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4973   -2.0314   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957   -0.7774    1.3445 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4602   -1.5808    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -0.7692    1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.5434    0.5842 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8517    0.3675   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    0.7109   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    2.2305   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.7739    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    1.3671    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    3.5382    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    2.8927   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    3.5169    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    3.4158    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595    1.9334    3.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1796   -0.0329    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8310   -2.8867   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -0.8815    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6856    1.2420   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
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 26 56  1  0  0  0  0
M  END
$$$$