Molecule FYI-1012598

A

Molecule Summary:

ID: FYI-1012598
Names:
InChIKey: QLIBEOLVJKAGNC-LHDGXGRNSA-N
SMILES: CC4=C([C@@]13CS[C@@H](N)C(=O)[C@H](C)[C@H]2[C@@H]1[C@H]23)[C@@H](Br)C(=O)N4

Received at FYIcenter.com on: 2024-09-29

Molecule ID: FYI-1012598 Edit

Molecule Structure InChIKey: QLIBEOLVJKAGNC-LHDGXGRNSA-N

Molecule Structure SMILES String: CC4=C([C@@]13CS[C@@H](N)C(=O)[C@H](C)[C@H]2[C@@H]1[C@H]23)[C@@H](Br)C(=O)N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1012598
FYIcenter.com

 20 23  0  0  1  0  0  0  0  0999 V2000
    6.4185    7.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    5.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    4.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.4938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    3.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    4.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643    5.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    3.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    4.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320    0.6174    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  0  0  0  0
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 12 11  2  0  0  0  0
  6 13  1  6  0  0  0
 14 13  2  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012598-3D
FYIcenter.com

 37 40  0  0  1  0  0  0  0  0999 V2000
    2.8610    2.9362    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    1.8063    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.1090   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    1.5067   -0.3581 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3127    2.7829   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    2.5421   -2.5593 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    2.8843   -1.8318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3377    1.7807   -2.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    3.3054   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    4.4979   -0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    2.2589    0.7459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4917    2.9832    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.0607    0.8077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6043    0.5389   -0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1357    1.2945    0.9942 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5974    0.0426   -1.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9103   -0.0298   -3.0156 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    0.5129   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    0.1578   -1.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    1.4569   -0.2477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    3.8214    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    3.2191    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    2.6448    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    3.0977   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5073    3.4191    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    3.7899    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    2.2841    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    0.3005    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -0.5287   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.7176    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -0.9506   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    1.9614   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  6  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  1  0  0  0
 14 15  1  0  0  0  0
 14 34  1  6  0  0  0
 15 35  1  1  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

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2024-10-14, 940👍, 0💬