Molecule FYI-1003543

A

Molecule Summary:

ID: FYI-1003543
Names:
InChIKey: GFLZVIUGJVSYJX-LZYCVMHZSA-N
SMILES: C=C2CCC1C(C)(C)CCC[C@]1(C)[C@H]2C/C=C\\3CCOC3=O

Received at FYIcenter.com on: 2023-06-29

Molecule ID: FYI-1003543 Edit

Molecule Structure InChIKey: GFLZVIUGJVSYJX-LZYCVMHZSA-N

Molecule Structure SMILES String: C=C2CCC1C(C)(C)CCC[C@]1(C)[C@H]2C/C=C\3CCOC3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003543
FYIcenter.com

 22 24  0  0  1  0  0  0  0  0999 V2000
    8.4655    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655    7.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.9291    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  2  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
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
  9  2  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
 13 12  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003543-3D
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
    1.0614   -0.2342   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.0043    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.1727    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -1.2244    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    0.0805    1.3742 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6065   -0.0122    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -1.0537    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -0.4821   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    1.3444    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    2.6005    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.5978    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.3485    0.6649 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6181    1.4083   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    1.3775    0.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0958    2.6013    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    2.8282    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    3.2903   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    3.3839   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    3.2933   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    3.8384   -2.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    3.7503   -1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    4.0497   -2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.2398   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    0.5368   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.1204    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -1.1194    2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.4479   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -2.0695    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.2102    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -0.7596    3.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2890   -1.1498    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7817   -2.0528    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -0.3347   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815   -1.5642   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334    0.0071   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995    1.3654    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    1.4225    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.7438    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723    3.4691    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    3.5221    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955    2.6508    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    1.4682   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    2.3203   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.5530   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.5338    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    3.5241    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    2.4799   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    2.5471    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    4.3561    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.5871    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    3.8674   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    2.2596   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  6  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  1  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 1713👍, 0💬