Molecule FYI-1001508

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Molecule Summary:

ID: FYI-1001508
SMILES: COc1ccc(cn1)S(=O)(=O)N2CCC[C@H]2C#N

Received at FYIcenter.com on: 2022-08-17

Molecule ID: FYI-1001508 Edit

Molecule Structure SMILES String: COc1ccc(cn1)S(=O)(=O)N2CCC[C@H]2C#N

Download SDF Download SVG Structure in 2D SDF:

FYI-1001508
FYIcenter.com

 18 19  0  0  1  0  0  0  0  0999 V2000
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    0.2341    0.0000 N   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
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001508-3D
FYIcenter.com

 31 32  0  0  1  0  0  0  0  0999 V2000
    0.9969   -0.5385   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -0.1511   -0.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    0.9489   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    1.3607   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    2.4645   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    3.1388   -1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    2.6313   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    1.5586   -1.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    4.5367   -2.5589 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    4.5155   -2.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.5672   -3.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    5.8548   -1.8169 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    6.2525   -2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    6.4522   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    6.9587    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    6.4055   -0.5079 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2812    5.5183    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    4.8573    1.2502 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -1.4331   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.7985   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.2429   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.8283    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    2.7728   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    3.0667   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    5.5146   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.1911   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    5.4959   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    7.1527   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    6.6505    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    8.0543    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    7.2490   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  6  0  0  0
 17 18  3  0  0  0  0
M  END
$$$$

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2022-10-01, 1791👍, 0💬