Molecule FYI-1005049

A

Molecule Summary:

ID: FYI-1005049
Names:
InChIKey: PIMQWRZWLQKKBJ-UHFFFAOYSA-N
SMILES: CCc3cnn4c(NCc1cccn(=O)c1)cc(N2CCCCC2CCO)nc34

Received at FYIcenter.com on: 2023-10-11

Molecule ID: FYI-1005049 Edit

Molecule Structure InChIKey: PIMQWRZWLQKKBJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc3cnn4c(NCc1cccn(=O)c1)cc(N2CCCCC2CCO)nc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005049
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.0462    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1093    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7400    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.7307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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  2  0  0  0  0
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 10  9  1  0  0  0  0
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 21  6  1  0  0  0  0
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 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005049-3D
FYIcenter.com

 57 60  0     1  0  0  0  0  0999 V2000
   -3.0154   -2.0375   -3.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -0.6451    1.7983 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6641   -1.2072    0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    1.0510    0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    1.7741    0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    0.2788   -0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.9282    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -0.6950    0.7572 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0004   -1.1218   -0.0855 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2023-10-27, 3024👍, 0💬