Molecule FYI-1002964

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A

Molecule Summary:

ID: FYI-1002964
Names:
InChIKey: WRFIKQWBKYAFNH-BQYQJAHWSA-N
SMILES: C/C(=C\\C(=O)N(O)CCCC(N)C(=O)O)CCO

Received at FYIcenter.com on: 2023-05-01

Molecule ID: FYI-1002964 Edit

Molecule Structure InChIKey: WRFIKQWBKYAFNH-BQYQJAHWSA-N

Molecule Structure SMILES String: C/C(=C\C(=O)N(O)CCCC(N)C(=O)O)CCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1002964
FYIcenter.com

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002964-3D
FYIcenter.com

 38 37  0  0  1  0  0  0  0  0999 V2000
    1.6408   -0.5575   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.0567   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    1.3649   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    2.4612   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    2.4046   -1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    3.5216   -1.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781    3.6552   -0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    4.7985   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    5.5037   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    6.8178   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    7.4971    0.0528 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1242    7.8900    1.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    8.7678   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    8.9162   -1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    9.7235    0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.9161    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -2.0324   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -1.4982   -0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    0.1526   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -1.0408   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.3116   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    1.6995    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    3.1652   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    4.5923   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    5.4344   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    5.6852    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    4.8487   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    6.6096   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    7.5043   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    6.8296    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    8.3352    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    7.0345    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    9.3418    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -1.3631    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -0.3697    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -2.6591   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876   -2.6832    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -1.0153   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
$$$$

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2023-05-31, 1747👍, 0💬