Molecule FYI-1004452

A

Molecule Summary:

ID: FYI-1004452
Names:
InChIKey: JUTIXXVFSBKOCY-FNORWQNLSA-N
SMILES: CC(C)/C=C/CCCCC(=O)NCc1ccc(O)c(OC(F)F)c1

Received at FYIcenter.com on: 2023-09-06

Molecule ID: FYI-1004452 Edit

Molecule Structure InChIKey: JUTIXXVFSBKOCY-FNORWQNLSA-N

Molecule Structure SMILES String: CC(C)/C=C/CCCCC(=O)NCc1ccc(O)c(OC(F)F)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004452
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004452-3D
FYIcenter.com

 49 49  0  0  0  0  0  0  0  0999 V2000
    3.4992    2.0452   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.6762   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    0.6312   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -0.4207   -1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -1.4104   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -2.5171   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -2.5440   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -3.6837   -2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724   -3.7435   -2.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9454   -4.8860   -3.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6489   -5.7921   -3.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5511   -4.8104   -4.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -5.8370   -5.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208   -6.9657   -5.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0498   -8.0679   -5.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501   -9.1333   -5.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2593  -10.1744   -6.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -7.9950   -6.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782   -7.8191   -7.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -8.4198   -7.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -7.9523   -6.5493 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
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  4 32  1  0  0  0  0
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  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
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  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
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 14 24  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2710👍, 0💬