Molecule FYI-1006245

A

Molecule Summary:

ID: FYI-1006245
Names:
InChIKey: KHPXEAKPVQQQDP-WEFHOVLUSA-N
SMILES: O=C(/C=C(O)\\C=C\\C=C\\CN1CCOCC1)C(F)(F)F

Received at FYIcenter.com on: 2023-12-05

Molecule ID: FYI-1006245 Edit

Molecule Structure InChIKey: KHPXEAKPVQQQDP-WEFHOVLUSA-N

Molecule Structure SMILES String: O=C(/C=C(O)\C=C\C=C\CN1CCOCC1)C(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1006245
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006245-3D
FYIcenter.com

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.1822    0.3063    0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    0.1754   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.1854   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -2.3402   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -3.5282   -0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -2.4991   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801   -3.6538   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -3.7031   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -4.8384   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -4.9151   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -5.8613    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -6.0430    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -4.9301    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -4.7479    2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -4.4128    2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.4987    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    1.3714   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    1.0109   -1.0615 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    2.1301   -1.6477 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    2.2009    0.4163 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.1833   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -3.3737   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -1.6010   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -4.5917   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -2.7713   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -5.7829   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -5.2789   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -3.9229   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984   -6.9890    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7251   -6.1674   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1286   -5.2054    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -3.9759    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -4.3240    3.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -3.4321    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -6.4142    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -5.2121    1.4074 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 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
$$$$

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2023-12-14, 277👍, 0💬