Molecule FYI-1005606

A

Molecule Summary:

ID: FYI-1005606
Names:
InChIKey: WOULMLSTCVMSPN-QGZVFWFLSA-N
SMILES: O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c3ccccc3Cl

Received at FYIcenter.com on: 2023-11-07

Molecule ID: FYI-1005606 Edit

Molecule Structure InChIKey: WOULMLSTCVMSPN-QGZVFWFLSA-N

Molecule Structure SMILES String: O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c3ccccc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1005606
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    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    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
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 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005606-3D
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
    0.9286   -1.0094    2.5033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    1.2952    0.9403 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    3.1074   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    1.1914    2.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    2.0075    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    1.9130    0.7816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    2.3966   -0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2227    0.9502   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.6081   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    0.3074   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.0629   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584    0.2522   -1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    0.9944    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -1.7499   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.0953   -2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -0.3429    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7058    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    0.3398    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -1.0077    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -1.3250    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.6398   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -2.6041    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -1.9191   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -2.9013   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    2.8920    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.6790   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.2785   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    2.1593    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.7383   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    2.0406    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -2.8035   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -1.6374   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339   -2.7586    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    4.0378   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    0.8816    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -1.5168    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.0999   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -3.3807    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -2.1501   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -3.8966   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

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2023-11-13, 2038👍, 0💬