Molecule FYI-1005291

A

Molecule Summary:

ID: FYI-1005291
Names:
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
SMILES: CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CCC/N=C(N)\\N

Received at FYIcenter.com on: 2023-10-22

Molecule ID: FYI-1005291 Edit

Molecule Structure InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N

Molecule Structure SMILES String: CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CCC/N=C(N)\N

Download SDF Download SVG Structure in 2D SDF:

FYI-1005291
FYIcenter.com

 30 31  0  0  1  0  0  0  0  0999 V2000
   10.5862    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    5.3591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636    6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    7.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3355    7.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3759    8.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7074    7.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9985    6.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9581    5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6266    5.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321    7.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    6.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    8.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    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  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 13  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  2  0  0  0  0
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 21 20  1  1  0  0  0
 22 21  1  0  0  0  0
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 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 30 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005291-3D
FYIcenter.com

 62 63  0     1  0  0  0  0  0999 V2000
   -0.3637    1.0299    0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -1.7077   -1.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -3.2951    0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -0.9564   -0.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -2.1006    0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.9543   -2.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784    2.0815    0.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    3.8155    0.7696 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    4.1879   -0.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -1.8415    0.1486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1207   -3.2000    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2023-11-02, 677👍, 0💬