Molecule FYI-1001794

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Molecule Summary:

ID: FYI-1001794
SMILES: COc1ccc(C)cc1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O

Received at FYIcenter.com on: 2022-12-10

Molecule ID: FYI-1001794 Edit

Molecule Structure SMILES String: COc1ccc(C)cc1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001794
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2750    2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    3.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    5.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    6.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    7.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750    6.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750    5.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0626    4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0626    3.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    5.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    6.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    3.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    1.8540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
  9  3  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  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001794-3D
FYIcenter.com

 45 47  0  0  1  0  0  0  0  0999 V2000
    1.8523    1.3576   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    0.4384   -0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345   -0.6912   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.7126   -2.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -1.8704   -3.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -3.0295   -2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -4.2785   -3.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -3.0085   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.8518   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -1.9538    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -3.0095    1.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.8195    1.7629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.7632    3.2328 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6249    0.5286    3.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.7128    3.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -0.2989    4.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -1.4781    3.6887 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2781   -2.7469    4.9344 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639   -1.8099    5.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899   -1.8884    4.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -2.4706    6.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504   -0.3490    5.5450 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8624    0.0028    6.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.0330    7.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    0.2917    7.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    2.0532   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    0.8439   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.9403   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    0.1698   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -1.8450   -4.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -4.1397   -4.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -5.0999   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -4.5548   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -3.9075   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.0391    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.9066    3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499   -1.5638    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674   -2.9012    3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838   -1.5812    4.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6579   -1.2099    3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346   -3.4891    6.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316   -2.5415    7.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -1.9148    6.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977    0.4043    5.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    0.2206    6.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  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 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-06, 1627👍, 0💬