Molecule FYI-1001124

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Molecule Summary:

ID: FYI-1001124
SMILES: C=C1C2=CC=CC=C2CCN1C(C(F)(F)F)=O

Received at FYIcenter.com on: 2022-01-20

Molecule ID: FYI-1001124 Edit

Molecule Structure SMILES String: C=C1C2=CC=CC=C2CCN1C(C(F)(F)F)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001124
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.5520    2.3992    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    1.0947    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    0.4553    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    1.2430   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    0.6449   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336   -0.7320   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -1.5159   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.9307   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -1.8062    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -1.1074    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    0.2425    0.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    0.6428   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -0.2599   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    0.4062   -0.6182 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -1.4197   -0.8568 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -0.6043    1.2269 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    1.7295   -0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    3.0377    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    2.8184    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    2.3177    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    1.2513   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -1.1979   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -2.5901   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -2.0473   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -2.7291    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -1.6780    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -1.0335    1.9185 H   0  0  0  0  0  0  0  0  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  2  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001124-3D
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.9693    0.0648   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0126    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -1.2471   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -2.5221   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -3.6825   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -3.5930   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -2.3431   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -1.1728   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    0.1606   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    1.3047   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    1.1697    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    2.1457    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    1.9865    2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    0.8709    2.3844 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    1.9825    3.5748 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    3.0407    2.4213 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    3.1442    1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -0.8068   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    0.9994    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -2.6411    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.6578   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -4.4956   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -2.2819   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513    0.1756   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    0.2941    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    1.2989   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    2.2614   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
$$$$

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2022-04-13, 169👍, 0💬