Molecule FYI-1002533

A

Molecule Summary:

ID: FYI-1002533
Names:
InChIKey: MQNXPLCTSHJVOU-SCWIMFDPSA-N
SMILES: COC(=O)C[C@@H](C)SCc3nc(C2=CNC(C(=O)N[C@H](CO)c1cccc(Cl)c1)C2)n[nH]3

Received at FYIcenter.com on: 2023-04-08

Molecule ID: FYI-1002533 Edit

Molecule Structure InChIKey: MQNXPLCTSHJVOU-SCWIMFDPSA-N

Molecule Structure SMILES String: COC(=O)C[C@@H](C)SCc3nc(C2=CNC(C(=O)N[C@H](CO)c1cccc(Cl)c1)C2)n[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002533
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
   18.5981    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5577    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8488    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8085    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1859    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2262    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0995    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7276    5.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4366    3.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6872    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5545    8.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7438    9.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    9.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   11.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    9.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   10.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178    5.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4309    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4714    4.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  6  5  1  0  0  0  0
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  7  2  1  0  0  0  0
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  8  9  1  6  0  0  0
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 22 21  1  0  0  0  0
 23 22  1  1  0  0  0
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 28 27  1  0  0  0  0
 29 23  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-1002533-3D
FYIcenter.com

 58 60  0  0  1  0  0  0  0  0999 V2000
   18.1166   -1.1782    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4290    0.0504    3.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6807    1.1105    3.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8174    1.0646    2.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    2.3445    3.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9618    3.3599    4.0520 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7721    2.7906    4.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5395    4.8696    4.9539 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8761    5.4430    3.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3715    5.8165    2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3136    5.0790    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8040    5.9337    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776    5.4994   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9498    4.3079   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7409    4.3246   -2.7916 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8913    5.4977   -3.1233 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.2369    6.0728   -4.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4420    6.7326   -5.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5242    5.8131   -4.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0879    6.3116   -6.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7698    5.4138   -7.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3353    4.1051   -7.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    6.5580   -5.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0923    7.8637   -6.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4643    8.0921   -5.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3416    7.0224   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8417    5.7261   -5.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9166    4.3995   -5.4642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   17.8916    7.0609    2.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8564   -1.9246    3.2285 H   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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  1 34  1  0  0  0  0
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 21 22  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
$$$$

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2023-04-13, 1868👍, 0💬