Molecule FYI-1006522

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A

Molecule Summary:

ID: FYI-1006522
Names:
InChIKey: VRDBEJGMTYROKE-UHFFFAOYSA-N
SMILES: C=C1CCCC2(C)CCC(O)(C(=C)C=O)CC12

Received at FYIcenter.com on: 2023-12-31

Molecule ID: FYI-1006522 Edit

Molecule Structure InChIKey: VRDBEJGMTYROKE-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C1CCCC2(C)CCC(O)(C(=C)C=O)CC12

Download SDF Download SVG Structure in 2D SDF:

FYI-1006522
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8424    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733    2.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
  3 15  2  0  0  0  0
  9 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006522-3D
FYIcenter.com

 39 40  0     1  0  0  0  0  0999 V2000
   -1.7249   -0.1143   -1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -0.8929   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.1628   -0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0928    0.2440   -0.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0131   -1.9775   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.9727   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -1.0223    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.1254   -0.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2317   -1.2280    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    1.1160   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -0.1362    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -1.9642   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    1.2344    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.8441    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.7220   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    0.1998    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    2.0397    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    0.0962   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.9110    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -2.2773   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    1.2410    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    1.9061   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -2.0123    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -0.5983    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -1.8971    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -1.0952    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -0.6383    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.0051    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -2.9552   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -2.1123   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -1.4636   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.7719    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    1.8292    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.7463   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    1.6230   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    2.3321   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    0.7634    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    2.6175    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    2.5101    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
$$$$

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2024-01-10, 2768👍, 0💬