Molecule FYI-1006358

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A

Molecule Summary:

ID: FYI-1006358
Names:
InChIKey: SWJYHKIJBYPUOD-UHFFFAOYSA-N
SMILES: O=CNc1ccccc1S(=O)(=O)O

Received at FYIcenter.com on: 2023-12-11

Molecule ID: FYI-1006358 Edit

Molecule Structure InChIKey: SWJYHKIJBYPUOD-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1006358
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.1769    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    1.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    1.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    4.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226    5.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006358-3D
FYIcenter.com

 20 20  0     0  0  0  0  0  0999 V2000
    1.9647   -0.7490    0.0872 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -1.4549   -1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -0.0295    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -1.7454    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -1.2792   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -1.3027    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.4338    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    0.0466    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    1.7877    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    1.0134   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.7547   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    2.3674   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -1.8429    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    2.1242    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.7959   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    3.8090   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    3.1214   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.9796    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -2.1910   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -2.9444    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
$$$$

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2023-12-29, 2067👍, 0💬