Molecule FYI-1002878

A

Molecule Summary:

ID: FYI-1002878
Names:
InChIKey: AFDXLRNFOWQUSJ-UHFFFAOYSA-O
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[SH+]Cc2ccccc2

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

Molecule ID: FYI-1002878 Edit

Molecule Structure InChIKey: AFDXLRNFOWQUSJ-UHFFFAOYSA-O

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[SH+]Cc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002878
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
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 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002878-3D
FYIcenter.com

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.9818   -0.5789   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.4562   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -1.1403   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -1.7560    0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -0.9749   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -0.8094    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355   -0.7409    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061   -0.5404    1.9237 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714   -1.9729    2.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    0.5350    1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -0.5890    3.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064   -0.8250   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268   -0.8300   -0.9726 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   -0.9442   -1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644   -1.0392   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.2044   -3.5927 S   0  3  0  0  0  0  0  0  0  0  0  0
    5.5971   -2.1388   -4.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -2.3293   -6.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.3799   -6.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385   -1.6044   -8.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -2.7699   -8.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -3.7049   -7.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -3.4848   -6.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.2136   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -0.4607   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -1.5463   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -0.7450    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4741   -1.7822    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1767   -2.4955    2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394   -0.9680   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -0.0065   -4.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -3.1075   -4.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -1.6086   -4.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -0.4749   -6.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350   -0.8756   -9.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -2.9519   -9.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -4.6138   -8.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -4.2300   -5.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
$$$$

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2023-05-09, 3285👍, 0💬