Molecule FYI-1003414

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A

Molecule Summary:

ID: FYI-1003414
Names:
InChIKey: PZNZKQDJXMHRPL-UHFFFAOYSA-N
SMILES: O=C(O)Cn1cc(C(F)(F)F)ccc1=O

Received at FYIcenter.com on: 2023-06-14

Molecule ID: FYI-1003414 Edit

Molecule Structure InChIKey: PZNZKQDJXMHRPL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)Cn1cc(C(F)(F)F)ccc1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003414
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  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  2  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003414-3D
FYIcenter.com

 21 21  0     0  0  0  0  0  0999 V2000
   -3.0373   -1.1098    1.2216 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    0.1264   -0.4547 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -1.7265   -0.8214 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    2.3125    0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.9167   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -1.7243    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.2696    0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904    0.0906    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -0.4537    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.4172    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    1.6117    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    1.4735   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    2.2112   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -0.6599   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -1.0873   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -1.4889    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -1.1670    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.3180    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    1.9284   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    3.2485   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -1.3612   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
$$$$

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2023-07-01, 2482👍, 0💬