Molecule FYI-1006131

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A

Molecule Summary:

ID: FYI-1006131
Names:
InChIKey: FEXQDZTYJVXMOS-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)c1ccccc1

Received at FYIcenter.com on: 2023-11-28

Molecule ID: FYI-1006131 Edit

Molecule Structure InChIKey: FEXQDZTYJVXMOS-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)OC(=O)c1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006131
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 C   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
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  2 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006131-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
    1.4411    0.4869   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -1.6602   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    0.2601   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.5323    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -0.9100    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.1997   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.5548   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -1.1805    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    1.1217   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.8398    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.4624   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.4816    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    0.0284   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    1.4099    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    2.3638   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.8231    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -0.9125    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.8827    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -0.8620    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.2143    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    1.9050   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -1.6033    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    2.4908   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    0.7468    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
$$$$

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2023-12-29, 1441👍, 0💬