Molecule FYI-1008722

A

Molecule Summary:

ID: FYI-1008722
Names:
InChIKey: XDMSEZKGPZZNKV-UKTBERIZSA-N
SMILES: N#Cc1ncc(Cl)cc1S[C@H]4OC(CO)[C@H](O)[C@H](n3cc(c2csc(O)n2)nn3)C4O

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

Molecule ID: FYI-1008722 Edit

Molecule Structure InChIKey: XDMSEZKGPZZNKV-UKTBERIZSA-N

Molecule Structure SMILES String: N#Cc1ncc(Cl)cc1S[C@H]4OC(CO)[C@H](O)[C@H](n3cc(c2csc(O)n2)nn3)C4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008722
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
    8.4871   10.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.0414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.2414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7171    6.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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 16  5  1  0  0  0  0
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 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 19  3  1  0  0  0  0
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 18 21  1  6  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
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 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008722-3D
FYIcenter.com

 46 49  0     1  0  0  0  0  0999 V2000
    2.9622    4.1670   -1.7396 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    0.1899    1.9269 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3520    0.9114    1.3943 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -1.3141   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -3.1622   -1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -2.5499    2.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.5376   -2.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6017    2.6291   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -1.2352    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.4216   -1.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    0.2498   -1.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423    1.3504   -0.4534 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0942   -0.7636    2.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.1561    0.3509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1194   -2.7293   -0.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2493   -1.5029    1.3850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161   -1.7812   -1.3497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2680   -0.5797    0.7016 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1551   -2.4741   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.1081    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -0.1591    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    1.1764    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709    0.3850    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 46  1  0  0  0  0
M  END
$$$$

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2024-04-29, 178👍, 0💬