Molecule FYI-1007532

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A

Molecule Summary:

ID: FYI-1007532
Names:
InChIKey: PBBGSZCBWVPOOL-UHFFFAOYSA-N
SMILES: CCC(c1ccc(O)cc1)C(CC)c2ccc(O)cc2

Received at FYIcenter.com on: 2024-02-28

Molecule ID: FYI-1007532 Edit

Molecule Structure InChIKey: PBBGSZCBWVPOOL-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(c1ccc(O)cc1)C(CC)c2ccc(O)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007532
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    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  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007532-3D
FYIcenter.com

 42 43  0     1  0  0  0  0  0999 V2000
   -3.7593    2.9917    0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    2.9898   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -1.6124   -0.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6498   -1.6155    0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4960   -2.8985   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -2.9015    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.3647   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.3674    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -2.9399   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -2.9752    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.5181   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    0.5098    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -0.1707    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -0.1677   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    1.6565   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    1.6485    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    0.9677    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    0.9710   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.8813    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    1.8791   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -1.6022   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -1.6101    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -3.7736   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -3.0344    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -3.0133   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -3.7806    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -2.7867   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -3.9164   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -2.1813   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -3.9488    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -2.2070    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -2.8566    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    0.3525   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.3396    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -0.8727    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -0.8649   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    2.3605   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.3482    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    1.1368    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.1448   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    3.5113   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    3.5051    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 41  1  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  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 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
$$$$

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2024-03-07, 928👍, 0💬