Molecule FYI-1006801

A

Molecule Summary:

ID: FYI-1006801
Names:
InChIKey: KRXBLBDVSPJEGQ-LEWJYISDSA-N
SMILES: COc2ccc(CCNC(=O)[C@H](N)CC[C@H](S)CNCc1ccccc1)cc2

Received at FYIcenter.com on: 2024-01-18

Molecule ID: FYI-1006801 Edit

Molecule Structure InChIKey: KRXBLBDVSPJEGQ-LEWJYISDSA-N

Molecule Structure SMILES String: COc2ccc(CCNC(=O)[C@H](N)CC[C@H](S)CNCc1ccccc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006801
FYIcenter.com

 28 29  0  0  1  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    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
   15.7617    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   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    3.5000    0.0000 C   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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
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 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 16 14  1  0  0  0  0
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 25 18  1  0  0  0  0
 26 13  2  0  0  0  0
 12 27  1  6  0  0  0
 15 28  2  0  0  0  0
 28  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006801-3D
FYIcenter.com

 59 60  0  0  1  0  0  0  0  0999 V2000
   -5.4155   -3.1585    9.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   -2.1204   10.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -2.1529   11.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -3.1122   11.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -3.0249   12.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.9843   12.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -1.8754   13.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.0749   13.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.9382   14.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.1598   13.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    0.4271   12.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.1241   14.7397 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1332   -0.2836   16.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    1.1858   14.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    1.3527   15.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    0.2511   15.2583 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1316    0.5655   16.4355 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7830   -3.3140   13.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466   -3.7328   14.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2994   -2.9549    8.8101 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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  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
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  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 37  1  0  0  0  0
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  9 38  1  0  0  0  0
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 28 59  1  0  0  0  0
M  END
$$$$

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2024-01-24, 1762👍, 0💬