Molecule FYI-1006075

A

Molecule Summary:

ID: FYI-1006075
Names:
InChIKey: VLMJWSVJQMZYSE-UHFFFAOYSA-N
SMILES: O=N(=O)c1ccc3c(c1)c(OCC2CCCCC2)nn3Cc4ccccc4

Received at FYIcenter.com on: 2023-11-25

Molecule ID: FYI-1006075 Edit

Molecule Structure InChIKey: VLMJWSVJQMZYSE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)c1ccc3c(c1)c(OCC2CCCCC2)nn3Cc4ccccc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006075
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   10.9453    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1432    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    8.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939    9.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6787   10.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9322    8.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    5.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0800    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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 10  9  2  0  0  0  0
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 16  5  1  0  0  0  0
 17 16  1  0  0  0  0
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 19 18  1  0  0  0  0
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 23 22  1  0  0  0  0
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 24 19  1  0  0  0  0
 25  6  1  0  0  0  0
 26 25  2  0  0  0  0
 26  3  1  0  0  0  0
 27  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006075-3D
FYIcenter.com

 50 53  0     0  0  0  0  0  0999 V2000
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    3.4786    4.9715   -0.6405 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3062    5.1936   -0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -0.6641    1.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.7737    1.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    4.5093   -0.5697 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0556    0.0626    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4960   -0.6136    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641    0.9138   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6606   -0.1787   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6799    1.3120    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051    0.5630    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.8010    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    2.6407   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    1.0686    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1672   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -2.8491    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    2.3928    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -3.7302    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -2.9371   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5923   -4.7873   -1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7153   -5.5420   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 22  2  0  0  0  0
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 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
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 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1729👍, 0💬