Molecule FYI-1005295

A

Molecule Summary:

ID: FYI-1005295
Names:
InChIKey: HYPQMBQCQQDGGJ-JTQLQIEISA-N
SMILES: O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]2CCOC2=O

Received at FYIcenter.com on: 2023-10-22

Molecule ID: FYI-1005295 Edit

Molecule Structure InChIKey: HYPQMBQCQQDGGJ-JTQLQIEISA-N

Molecule Structure SMILES String: O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]2CCOC2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005295
FYIcenter.com

 20 21  0  0  1  0  0  0  0  0999 V2000
    4.6407    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4029    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005295-3D
FYIcenter.com

 32 33  0     1  0  0  0  0  0999 V2000
   -5.0756   -1.1111    1.3120 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.8004   -0.7429 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    0.1665   -0.2895 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -1.1313   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550    0.9948   -1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    1.1528    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.5081   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -0.0969    0.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5175   -1.5938    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557   -2.0453    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062    0.0215   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    1.6621   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    1.0942    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    1.0482   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.0845   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    1.6120    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -0.0893   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.6533   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    1.0434    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006   -0.6977    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    0.3837    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -1.8966    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -2.0224   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692   -3.0653    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.9799    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    0.4878   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    2.7436   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.5593   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437   -0.5337   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    2.4933    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -1.5358   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.4894    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

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2023-11-02, 434👍, 0💬