Molecule FYI-1004770

A

Molecule Summary:

ID: FYI-1004770
Names:
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
SMILES: COc3cc(/C=C/2CCCN([C@@H](C)c1ccc(F)cc1)C2=O)ccc3n4cnc(C)c4

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004770 Edit

Molecule Structure InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N

Molecule Structure SMILES String: COc3cc(/C=C/2CCCN([C@@H](C)c1ccc(F)cc1)C2=O)ccc3n4cnc(C)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004770
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
    0.0000    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8205    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5200    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0952    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076   10.0834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
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 19 18  1  0  0  0  0
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 20 19  2  0  0  0  0
 21 18  1  6  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30  8  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004770-3D
FYIcenter.com

 57 60  0     1  0  0  0  0  0999 V2000
   -8.1416   -2.7710   -0.7426 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    1.1818    2.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    1.8410   -0.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    1.0140    0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644   -0.7580    0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025   -2.0129   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    0.6259   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    0.8264   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212    1.3470    0.4907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6384    0.0737   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2548    0.6112    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    0.2582    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -0.7968    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4792    1.2214    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -1.0326    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 26  2  0  0  0  0
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 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
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 23 24  2  0  0  0  0
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 31 57  1  0  0  0  0
M  END
$$$$

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2023-10-05, 1784👍, 0💬