Molecule FYI-1013853

A

Molecule Summary:

ID: FYI-1013853
Names:
InChIKey: NEEYIVBSRQMSDA-NNIWKIFQSA-N
SMILES: COc3cc(/C=C/2CCCN([C@@H](C)c1ccc(F)cc1)C2=O)ccc3c4ncc(C)o4

Received at FYIcenter.com on: 2025-02-04

Molecule ID: FYI-1013853 Edit

Molecule Structure InChIKey: NEEYIVBSRQMSDA-NNIWKIFQSA-N

Molecule Structure SMILES String: COc3cc(/C=C/2CCCN([C@@H](C)c1ccc(F)cc1)C2=O)ccc3c4ncc(C)o4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013853
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
    6.0623   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   13.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   14.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   14.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   15.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   13.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
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 15 14  2  0  0  0  0
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 19 17  1  0  0  0  0
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 21  7  1  0  0  0  0
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 23  5  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25  3  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013853-3D
FYIcenter.com

 56 59  0  0  1  0  0  0  0  0999 V2000
    6.9882    1.9408   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    0.7210   -0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.5947   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    1.6434   -2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    1.4246   -3.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    2.5096   -3.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    3.3314   -3.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    3.3567   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    2.8941   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    3.8343   -3.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    3.9945   -4.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    4.0642   -6.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0972    2.7206   -6.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    5.2826   -6.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    6.4811   -7.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    7.6171   -7.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    7.5647   -7.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    8.6539   -7.3532 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    6.3979   -6.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    5.2592   -6.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    4.1208   -4.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    4.6514   -5.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.1521   -3.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.8882   -2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.6794   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -1.7716   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3129   -3.5877    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532   -2.5653    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -2.4514    2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
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 26 31  1  0  0  0  0
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 30 56  1  0  0  0  0
M  END
$$$$

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2025-02-16, 970👍, 0💬