Molecule FYI-1004475

A

Molecule Summary:

ID: FYI-1004475
Names:
InChIKey: UNGQJGCLTPNFSH-UHFFFAOYSA-N
SMILES: C=C3C(=O)OC4CC1(CO1)C2C(O)C(O)CC2(C)CC34

Received at FYIcenter.com on: 2023-09-07

Molecule ID: FYI-1004475 Edit

Molecule Structure InChIKey: UNGQJGCLTPNFSH-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C3C(=O)OC4CC1(CO1)C2C(O)C(O)CC2(C)CC34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004475
FYIcenter.com

 20 23  0  0  0  0  0  0  0  0999 V2000
    4.9413    4.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870    4.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    5.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    5.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199    2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    0.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582    6.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474    7.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    8.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    7.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    7.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  3  1  0  0  0  0
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  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 13  9  1  0  0  0  0
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 16  5  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 19  4  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004475-3D
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
    1.0067   -0.9155   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -0.4039   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -0.1736   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -0.8932   -3.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017    1.0309   -2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.4250   -0.9483 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7715    2.6193   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    3.7974    0.3382 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7931    4.7496   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    4.2889    0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    3.6354    1.7927 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5896    4.3792    2.9945 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1665    4.2730    3.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    3.5834    4.1960 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5074    3.9062    5.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    2.1389    3.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    2.0309    2.3156 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8809    1.6156    2.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    0.8084    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.3151    0.0918 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3186   -1.2216   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -0.9395    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    1.6113   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    2.5747    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    2.1501   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    4.2982   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    5.7763   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    4.0202    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    5.4422    3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    4.4136    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    3.7477    4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    4.0705    5.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    1.9538    3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691    1.4248    4.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    2.3728    3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.4583    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    0.6790    3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    1.0137    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -0.0793    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -0.3139    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
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 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2290👍, 0💬