Molecule FYI-1005821

A

Molecule Summary:

ID: FYI-1005821
Names:
InChIKey: GMQDXCYJGRIXJX-UHFFFAOYSA-N
SMILES: COc3ccc(c1csc(N)c1C(=O)N2CCOCC2)cc3OC

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005821 Edit

Molecule Structure InChIKey: GMQDXCYJGRIXJX-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(c1csc(N)c1C(=O)N2CCOCC2)cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1005821
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.0655   10.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    9.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    4.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    9.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   10.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   11.3373    0.0000 C   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  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 12  7  1  0  0  0  0
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 20 15  1  0  0  0  0
 21  6  1  0  0  0  0
 22 21  2  0  0  0  0
 22  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005821-3D
FYIcenter.com

 44 46  0     0  0  0  0  0  0999 V2000
   -1.7508   -3.6164    0.8278 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    2.9997    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -0.0815   -2.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    0.4718   -1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.2370    0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.0421   -0.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -2.2397   -0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    1.0931    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    2.3067   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    1.7236    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    2.8749   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.0608   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -1.3109   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -1.6795    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -0.9281    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -2.2744   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.9107    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -0.5849   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -0.5442    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.1423   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    0.1829    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844    0.5262    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.0412   -3.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    1.5899    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5736   -3.4435    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -0.9195   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -0.7963    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5374    0.3933   -3.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4539    2.2567    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 640👍, 0💬