Molecule FYI-1001897

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A

Molecule Summary:

ID: FYI-1001897
SMILES: NCC(O)C1=CC=C(C(O)=O)C=C1

Received at FYIcenter.com on: 2022-12-27

Molecule ID: FYI-1001897 Edit

Molecule Structure SMILES String: NCC(O)C1=CC=C(C(O)=O)C=C1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001897
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   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  1  0  0  0  0
  5  3  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  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 13  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001897-3D
FYIcenter.com

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.0516    2.3374    1.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.3075    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860    0.8965    1.1023 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6311    0.4429   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    0.8460    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    1.1873    2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948    1.1164    2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248    0.6975    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8980    0.5985    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5666    0.8211    0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4625    0.3727    2.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468    0.3280    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    0.4122    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    3.2479    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.6609    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    2.6590    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954    3.0166    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    0.1801    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.1562   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    1.4954    3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089    1.3747    3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    1.1607   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   -0.0678   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.1037   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
$$$$

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2023-01-11, 2626👍, 0💬