Molecule FYI-1004776

A

Molecule Summary:

ID: FYI-1004776
Names:
InChIKey: VCWXKUQOTVABBT-WYIKTAGQSA-N
SMILES: CC3(C)OC[C@@]2(C)C(CC[C@@]1(C)C=CC(=O)C[C@@H]12)O3

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004776 Edit

Molecule Structure InChIKey: VCWXKUQOTVABBT-WYIKTAGQSA-N

Molecule Structure SMILES String: CC3(C)OC[C@@]2(C)C(CC[C@@]1(C)C=CC(=O)C[C@@H]12)O3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004776
FYIcenter.com

 19 21  0  0  1  0  0  0  0  0999 V2000
    4.8497    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  4 11  1  1  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  2  1  0  0  0  0
 15 17  2  0  0  0  0
  3 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004776-3D
FYIcenter.com

 43 45  0  0  1  0  0  0  0  0999 V2000
   12.5505   -7.0310    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8030   -6.2352    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3776   -4.7456    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2794   -6.6923    2.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5575   -6.1570    2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6734   -6.2979    1.7980 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1090   -7.7804    1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9647   -5.8015    0.5297 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.8288   -5.5459   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7298   -4.3608   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6907   -4.7618    0.8264 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7553   -5.6670    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4213   -3.5343    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3102   -3.7086    2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7364   -4.5493    3.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0936   -4.3273    4.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8432   -5.7324    3.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8769   -5.3254    2.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7889   -6.5129    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7418   -8.1082    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2099   -6.7656   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7328   -6.8356    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1066   -4.0820    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507   -4.5871    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2425   -4.3822    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8473   -6.6737    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4084   -5.1080    3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2754   -8.4493    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4319   -8.0887    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9335   -7.9775    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6528   -4.7815    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1985   -5.2742   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3848   -6.4371   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1056   -3.5096    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2659   -3.9943   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1553   -5.1585   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3531   -6.6217   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6233   -5.8807    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984   -2.7343    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2442   -4.2218    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2986   -6.0294    4.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5037   -6.5655    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3715   -4.4356    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6  7  1  6  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 12  1  6  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  3  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  1  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 2784👍, 0💬