Molecule FYI-1002903

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A

Molecule Summary:

ID: FYI-1002903
Names:
InChIKey: IPRGYSAYIGOGMN-UHFFFAOYSA-N
SMILES: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002903 Edit

Molecule Structure InChIKey: IPRGYSAYIGOGMN-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002903
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.0124    0.0000 N   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  2  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
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002903-3D
FYIcenter.com

 21 21  0     0  0  0  0  0  0999 V2000
    2.2991   -2.3680    0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -2.0055   -0.0478 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.8565    0.1032 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    2.1625    0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -0.0544    0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.3944    1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    1.0591   -1.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185    1.4496   -1.1773 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    0.0276    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742    0.8028    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.1867    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.3637    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -1.2045   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.9799   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    1.0369    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    1.8884    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -3.0651   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597    2.0086   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.4926   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    1.1726   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    2.0474   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1961👍, 0💬