Molecule FYI-1005589

A

Molecule Summary:

ID: FYI-1005589
Names:
InChIKey: WCQFXNQALHURHS-BUHFOSPRSA-N
SMILES: CCCCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005589 Edit

Molecule Structure InChIKey: WCQFXNQALHURHS-BUHFOSPRSA-N

Molecule Structure SMILES String: CCCCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005589
FYIcenter.com

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    4.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3343    4.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5688    4.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7579    3.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9924    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1815    3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4160    4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6051    3.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8396    4.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0287    3.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005589-3D
FYIcenter.com

 62 62  0     0  0  0  0  0  0999 V2000
    4.3115    0.1813    1.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.9114    1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    1.6094   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -2.9055   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -2.4137   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942   -1.9832   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -3.4049   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -0.6133    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -2.8792   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6587    0.2318   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -3.8383   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    1.5862    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -3.3452   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8468    2.4177    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -2.1167    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -0.9662   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    1.4717   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    2.6325    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    0.2110    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    2.3580   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    1.7545    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    2.7081   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266    1.5012    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    2.4547   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    1.8514   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    0.5852    2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -3.0799    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -3.8803   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -2.2099   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -1.4656    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -1.8529   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310   -2.4811   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -3.6450    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -4.3423   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -0.0784   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -0.7462    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -1.9439    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -2.6190   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    0.3833   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661   -0.3058    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -4.0773    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -4.7831   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176    2.1386    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363    1.4388    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -4.1404   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -3.1716   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7908    3.3821    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7555    1.9068    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9353    2.6099   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -2.2069    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -0.8625   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    1.7190   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    1.2895   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532    3.5384   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    2.8626    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    1.5156    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    3.1768   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    2.7318   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    1.9152   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -0.1565    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    1.4812    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    0.1208    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 59  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  2  0  0  0  0
 15 50  1  0  0  0  0
 16 19  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  2  0  0  0  0
 22 57  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 1622👍, 0💬