Molecule FYI-1005786

A

Molecule Summary:

ID: FYI-1005786
Names:
InChIKey: AICKPHSIKGLLGO-UHFFFAOYSA-N
SMILES: O=C(Nc1ccc(N(=O)=O)cc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Received at FYIcenter.com on: 2023-11-14

Molecule ID: FYI-1005786 Edit

Molecule Structure InChIKey: AICKPHSIKGLLGO-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccc(N(=O)=O)cc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1005786
FYIcenter.com

 41 41  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.6126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6369    4.2001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0369    6.6250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.9125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.7001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2125    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    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   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  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 12  4  1  0  0  0  0
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 17  2  1  0  0  0  0
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 19 17  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005786-3D
FYIcenter.com

 45 45  0  0  0  0  0  0  0  0999 V2000
    2.3243   -1.0586   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    0.0262   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.2577    0.9586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.7389    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -2.1077    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -3.1133    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -2.7710    2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -3.8284    3.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -5.0082    3.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -3.4849    4.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.4210    2.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.3944    2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    1.0182    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.9198    1.7102 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    1.1190    2.0409 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    1.4960    3.7299 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    1.2425   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    1.4794   -1.9001 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    2.3791    0.0776 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.9904   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.1089   -1.2312 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    2.0342   -1.1133 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.8652    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    1.9919    1.6085 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.1448    1.5418 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    0.6191    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203   -0.5313    0.3210 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    1.6129    0.3341 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859    0.5343    2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095    1.6990    3.0636 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947   -0.4335    3.0783 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    0.2425    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6283   -0.9459    1.8656 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    1.1890    1.7854 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8530    0.2010    3.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    1.3974    4.5187 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421   -0.7162    4.6216 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3354   -0.1340    3.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821   -0.3092    2.7094 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0538    0.8406    4.5449 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -1.2743    4.6311 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.2339    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -2.4418    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -4.1500    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.1511    3.5773 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  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
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 13 16  1  0  0  0  0
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 26 27  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 1671👍, 0💬