Molecule FYI-1007286

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A

Molecule Summary:

ID: FYI-1007286
Names:
InChIKey: MGZZDJWDDLJQBC-UHFFFAOYSA-N
SMILES: CC(C)Cc1cc(F)c(C(C)C(=O)O)c(F)c1

Received at FYIcenter.com on: 2024-02-15

Molecule ID: FYI-1007286 Edit

Molecule Structure InChIKey: MGZZDJWDDLJQBC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1cc(F)c(C(C)C(=O)O)c(F)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1007286
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  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 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 16  4  1  0  0  0  0
 17  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007286-3D
FYIcenter.com

 33 33  0  0  1  0  0  0  0  0999 V2000
    2.7830    0.8496    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.3327    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.2780    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    1.2012   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.2222   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    0.0417   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    0.0722   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -1.0880   -1.0373 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    1.2639   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    1.2537   -0.6930 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5380    2.0519   -1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542    1.7233    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4838    2.3723    0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    1.2793    1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.4387   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695    3.6114   -0.5062 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473    2.4284   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    0.2066    2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    1.8671    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.8528    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -0.6958    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651    1.2795    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -0.1843    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.3150   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    2.2271   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    0.8392   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.9158   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627    0.2199   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050    3.1207   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1925    1.6898   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302    1.9610   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948    0.7215    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    3.3742   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
$$$$

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2024-04-14, 1470👍, 0💬