Molecule FYI-1008795

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A

Molecule Summary:

ID: FYI-1008795
Names:
InChIKey: SWLQHRUYBCULFN-UHFFFAOYSA-N
SMILES: CNc1ccccc1S(N)(=O)=O

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008795 Edit

Molecule Structure InChIKey: SWLQHRUYBCULFN-UHFFFAOYSA-N

Molecule Structure SMILES String: CNc1ccccc1S(N)(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008795
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    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  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008795-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
    1.8770    0.1365    0.1098 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    1.2352    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -1.2306    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -1.9123   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    0.2210   -1.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.4644    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -0.5646   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    1.7877    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -0.2704   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    2.0819    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    1.0529   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -3.0016    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    2.6083    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.0454   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.0964   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    3.1124    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.2827   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337    1.0279   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.6567   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.8397    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -3.9220    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -3.1716   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$

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2024-04-29, 873👍, 0💬