Molecule FYI-1002943

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A

Molecule Summary:

ID: FYI-1002943
Names:
InChIKey: GOKLHUJEFDHMIY-UHFFFAOYSA-N
SMILES: O=c1ccc(=O)c(C(F)(F)F)c1N2CCOCC2

Received at FYIcenter.com on: 2023-04-29

Molecule ID: FYI-1002943 Edit

Molecule Structure InChIKey: GOKLHUJEFDHMIY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c1ccc(=O)c(C(F)(F)F)c1N2CCOCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002943
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  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
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002943-3D
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.6486   -0.1679    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -0.1426   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    1.1541   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    1.2280   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    0.0209   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    0.1698   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -1.2969   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -2.4883   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -2.2398   -0.0335 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -3.2743    1.0540 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.2872   -1.1263 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -1.3973    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -2.6227    0.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -2.8229    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -4.2900    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -5.1963    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -4.9842   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -3.5370   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    2.0381   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    2.1796   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492   -2.5951    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -2.1668    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -4.4780    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -4.5173    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -5.6863   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -5.2233   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -3.3244   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -3.3984   -1.7718 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
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1585👍, 0💬