Molecule FYI-1003685

A

Molecule Summary:

ID: FYI-1003685
Names:
InChIKey: MUGPEQZZPJYSLG-BQYQJAHWSA-N
SMILES: CCCCCC/C=C/CCCCCCNC(=O)NCCc1ccc(O)cc1

Received at FYIcenter.com on: 2023-07-18

Molecule ID: FYI-1003685 Edit

Molecule Structure InChIKey: MUGPEQZZPJYSLG-BQYQJAHWSA-N

Molecule Structure SMILES String: CCCCCC/C=C/CCCCCCNC(=O)NCCc1ccc(O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003685
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
   26.6736    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2486    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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  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  2  0  0  0  0
  9  8  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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 27 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003685-3D
FYIcenter.com

 65 65  0  0  0  0  0  0  0  0999 V2000
    3.4535   -1.8154   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -1.8192   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -2.2559   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -2.2614   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512   -2.6987    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0764   -2.7068    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848   -3.1263    2.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3454   -2.3410    3.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713   -2.7680    4.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4150   -1.8192    5.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   -2.2630    7.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438   -2.2991    7.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9444   -2.7652    8.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4762   -4.1832    8.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9872   -4.6518   10.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1854   -5.3071   10.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9111   -5.5270    9.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4837   -5.7069   11.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6898   -6.4717   11.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8377   -6.8154   13.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1033   -7.5881   13.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3052   -6.9144   13.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4827   -7.6322   14.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4591   -9.0229   13.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5838   -9.7618   14.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2815   -9.7036   13.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036   -8.9884   13.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -1.5010   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -1.1251   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -2.8147   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409   -0.8148   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -2.4956   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273   -3.2594    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -1.5788    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044   -1.2586   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   -2.9398   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -3.6997    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -2.0189    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539   -1.7113    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4583   -3.4048    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166   -4.1238    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6289   -1.3481    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -2.7770    4.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5571   -3.7920    4.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -1.7876    5.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7554   -0.7970    5.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917   -3.2518    7.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5171   -1.5826    7.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8437   -1.2993    7.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8642   -2.9714    6.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128   -2.0676    9.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0414   -2.7300    8.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7828   -4.8731    8.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -4.2286    9.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4786   -4.4358   11.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8038   -5.5567   12.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5398   -5.8748   11.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6553   -7.3798   11.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9716   -7.3975   13.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8334   -5.9001   13.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3303   -5.8277   13.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4011   -7.0925   14.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3132   -9.1511   14.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2789  -10.7887   13.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1891   -9.5330   13.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  2  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 16  1  0  0  0  0
 15 55  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 22 61  1  0  0  0  0
 23 24  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1547👍, 0💬