Molecule FYI-1003594

A

Molecule Summary:

ID: FYI-1003594
Names:
InChIKey: XNWZOFXSPQXPRE-HNNXBMFYSA-N
SMILES: CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O

Received at FYIcenter.com on: 2023-07-08

Molecule ID: FYI-1003594 Edit

Molecule Structure InChIKey: XNWZOFXSPQXPRE-HNNXBMFYSA-N

Molecule Structure SMILES String: CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003594
FYIcenter.com

 21 21  0  0  1  0  0  0  0  0999 V2000
    0.0000    2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885    2.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9276    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1262    2.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3456    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5412    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7835    2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8237    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6281    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2103    0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7922    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5532    0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003594-3D
FYIcenter.com

 46 46  0     1  0  0  0  0  0999 V2000
   -1.5360    2.1276   -1.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.3962    0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -0.6040   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    1.0480    0.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    2.0353   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    1.5183    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    2.5974    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    0.9915   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    3.1439    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -0.0985   -0.1090 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2588    0.4838    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -1.3314    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    2.0730   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -1.9905    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827    0.0246   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    0.1905   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -2.9953   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -1.5946    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -3.6042   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -2.2035    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -3.2083   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    1.2149   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    2.8171   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.7235    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.3285    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    1.8255    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1892    1.7905   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2950    3.9443   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -0.2813   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -0.3485    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    1.2793    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6005    1.1496    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585    0.8450   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1903   -0.3285   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -0.7954   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -3.3106   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -0.8145    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -4.3859   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -1.8962    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -3.6817   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    1.5370    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 46  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1558👍, 0💬