Molecule FYI-1002765

A

Molecule Summary:

ID: FYI-1002765
Names:
InChIKey: QGQUZPPIOIONAJ-UHFFFAOYSA-N
SMILES: CCS(=O)(CC)=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O

Received at FYIcenter.com on: 2023-04-21

Molecule ID: FYI-1002765 Edit

Molecule Structure InChIKey: QGQUZPPIOIONAJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCS(=O)(CC)=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002765
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   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
    4.6622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 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
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002765-3D
FYIcenter.com

 37 38  0  0  0  0  0  0  0  0999 V2000
    4.3243    0.8086    2.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -0.0872    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    0.2426   -0.3256 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.0083    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -1.0902   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -2.4738   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    1.5970   -0.9118 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    2.4703   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    3.7795   -1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    4.3742   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    5.7301   -0.8769 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.9091   -1.0201 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    4.1181    0.4802 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    4.7255   -2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    5.8470   -2.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    4.2990   -3.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592    5.2478   -4.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8813    4.8491   -4.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338    3.5026   -4.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    2.5563   -4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    2.9569   -3.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274    1.9613   -2.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291    0.7687   -2.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.6129    3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.8666    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    0.6170    2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.0362    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -1.1282    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -1.0045   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350   -0.9458   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -2.5191   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -3.2165   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -2.7826   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777    6.3007   -4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698    5.5869   -5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995    3.1867   -5.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574    1.5072   -4.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
$$$$

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2023-04-26, 2836👍, 0💬