Molecule FYI-1006800

A

Molecule Summary:

ID: FYI-1006800
Names:
InChIKey: KTQGMLFAHVKKNV-UHFFFAOYSA-N
SMILES: O=C(O)c2ccc(C(=O)CSCc1ccc(Br)cc1)cc2

Received at FYIcenter.com on: 2024-01-18

Molecule ID: FYI-1006800 Edit

Molecule Structure InChIKey: KTQGMLFAHVKKNV-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c2ccc(C(=O)CSCc1ccc(Br)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006800
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 Br  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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  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  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006800-3D
FYIcenter.com

 34 35  0     0  0  0  0  0  0999 V2000
   -2.8372    4.0434   -0.6693 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -2.9828    0.0573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -1.1630   -1.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.0133    0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.0676    0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.7869    1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -0.3689    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.9830   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -2.8455   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -1.6169   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -1.7435   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.3857   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    0.5440    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    0.0333   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    0.2335   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -1.1353    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    0.9940   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.8593    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    1.3486   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    2.2616   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    0.8679    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.9460    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -1.9844    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -2.8381    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -3.7321   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -2.8140    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    0.9950   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    0.2439    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -0.6587   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -1.7650    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    2.0617   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    2.5577    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    1.6467   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    0.4246    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
$$$$

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2024-01-24, 271👍, 0💬