Molecule FYI-1004731

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A

Molecule Summary:

ID: FYI-1004731
Names:
InChIKey: GTEZQOCVTNORJP-UHFFFAOYSA-N
SMILES: COc1cc(C=O)cc(OC)c1Cl

Received at FYIcenter.com on: 2023-09-22

Molecule ID: FYI-1004731 Edit

Molecule Structure InChIKey: GTEZQOCVTNORJP-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(C=O)cc(OC)c1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1004731
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 Cl  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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  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  9  2  0  0  0  0
 12  3  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004731-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
    2.3716    1.8304   -0.2013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    2.5357    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -1.1471   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -1.6642    0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.2008   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -0.6492   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -1.0651   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    0.7227   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    0.3068    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.5432   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -1.9970   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    2.9207    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -1.4513    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.6227    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -2.6115   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -3.0660   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    2.5474    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    2.6453   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    4.0141    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -2.2808    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -0.5782    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616   -1.7546    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
$$$$

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2023-10-05, 973👍, 0💬