Molecule FYI-1015641

A

Molecule Summary:

ID: FYI-1015641
Names:
InChIKey: XUOJAYJRWQKPQH-UHFFFAOYSA-N
SMILES: O=C(NC(=S)Nc1ccc(N(O)O)c(N(O)O)c1)c2ccccc2COc3ccc(Cl)cc3

Received at FYIcenter.com on: 2025-09-20

Molecule ID: FYI-1015641 Edit

Molecule Structure InChIKey: XUOJAYJRWQKPQH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NC(=S)Nc1ccc(N(O)O)c(N(O)O)c1)c2ccccc2COc3ccc(Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1015641
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9000    0.0000 O   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
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   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
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    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
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  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
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 10  9  2  0  0  0  0
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 18 14  2  0  0  0  0
 18  7  1  0  0  0  0
 19  2  1  0  0  0  0
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 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
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 29 28  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  2  0  0  0  0
 33 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015641-3D
FYIcenter.com

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.0033   -0.3517   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -0.0752   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    1.1991   -0.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    2.4501   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    2.9119    0.4507 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    3.3933   -0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    3.1573   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    4.0920   -2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037    3.8754   -3.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    2.7290   -4.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    2.6280   -5.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730    3.7789   -6.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    1.4777   -5.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    1.7658   -4.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    0.5628   -4.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.3681   -6.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.3128   -4.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    2.0256   -2.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -1.1587   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -0.9381    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -1.9114    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -3.1292   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -3.3598   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -2.3702   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -2.6650   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 35  1  0  0  0  0
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  7 18  2  0  0  0  0
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  9 10  1  0  0  0  0
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 26 27  1  0  0  0  0
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 27 33  2  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
$$$$

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2025-09-24, 1078👍, 0💬