Molecule FYI-1002525

A

Molecule Summary:

ID: FYI-1002525
Names:
InChIKey: AUZAJVBNNUBSJP-QMEQOSATSA-N
SMILES: COC(=O)CS[C@@H](C)Cc3nc(C2=CNC(C(=O)N[C@H](CO)c1cccc(Cl)c1)C2)n[nH]3

Received at FYIcenter.com on: 2023-04-07

Molecule ID: FYI-1002525 Edit

Molecule Structure InChIKey: AUZAJVBNNUBSJP-QMEQOSATSA-N

Molecule Structure SMILES String: COC(=O)CS[C@@H](C)Cc3nc(C2=CNC(C(=O)N[C@H](CO)c1cccc(Cl)c1)C2)n[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002525
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
   19.5953    6.7755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3042    5.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9727    4.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6816    3.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7220    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0535    3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3446    4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3501    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  6  0  0  0
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 29 22  1  0  0  0  0
 30 15  1  0  0  0  0
 30 12  1  0  0  0  0
 31  8  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002525-3D
FYIcenter.com

 58 60  0  0  1  0  0  0  0  0999 V2000
   14.0761    3.6016    4.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8478    2.8292    3.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8884    1.9992    3.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9059    1.8956    3.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5860    1.2560    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0273    0.2447    1.2497 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3759   -0.6552   -0.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0964    0.3641   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4174   -1.7012   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6579   -2.8168    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5160   -4.1168    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9070   -4.6593    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9330   -6.0625    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1675   -6.7541    2.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1291   -8.1209    2.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4928   -8.3562    1.0972 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0968   -9.5496    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7258   -9.8713   -0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0533  -10.2499    1.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8529  -11.3268    0.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.3076  -13.1729    1.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2011  -12.1883    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
$$$$

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2023-04-13, 1851👍, 0💬