Molecule Editor

Molecule ID: FYI-1005124 Edit

Molecule Structure InChIKey: CEXSQQAQLHUYPO-QDWSTLINSA-N

Molecule Structure SMILES String: COc1ccccc1C(=O)O[C@H]2CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005124
FYIcenter.com

 29 31  0  0  1  0  0  0  0  0999 V2000
    9.5619    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987    0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8048    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1742    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6068    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6701    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3007    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3639    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945    3.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7966    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598    5.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3556    8.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    7.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5131    7.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    4.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    4.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9641    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  6  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  0  0  0  0
 21 20  1  6  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005124-3D
FYIcenter.com

 69 71  0     1  0  0  0  0  0999 V2000
   -2.2614   -0.5131    0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761   -1.2999    2.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.4507   -1.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -0.7654   -0.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0617   -0.9531    1.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0994   -0.2506    0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3603    0.3588    2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    0.7454    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -2.1352   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -1.4687    1.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9959    0.3556   -0.7110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0200    0.2739   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -2.7331   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -2.7855    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.8327   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -0.6639   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -0.3104    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    0.1518    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -0.5369    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2153   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.5063    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    0.6698   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7315    1.6578    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    0.5064   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    1.4961    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    1.4962   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    2.4861    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222    2.4861   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -0.3716   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -1.7277    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -1.0938    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    0.2399    3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    1.1378    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    1.7848    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.6730    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -2.8351   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -2.0902   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -1.6762    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.2420   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    0.3656   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    1.2730   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    0.0075   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -3.7489   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -2.1607   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -3.0903    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -3.5727    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229    1.4243    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    1.5148   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -1.6712   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -0.7002   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.3569   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -0.8578   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -1.0376    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -0.7300    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664    0.5508    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    2.1090   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588   -0.2696   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157    1.3871   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016    0.4935   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191    0.8167    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2525    2.4318    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0713    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227    1.5078    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149    1.5614   -2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008    3.2571    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284    3.2575   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -1.2089   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    0.5453   -3.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.5003   -3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  2  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
M  END
$$$$