Molecule FYI-1005541

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A

Molecule Summary:

ID: FYI-1005541
Names:
InChIKey: HFNGYHHRRMSKEU-UHFFFAOYSA-N
SMILES: COc1ccc(COC(C)=O)cc1

Received at FYIcenter.com on: 2023-11-03

Molecule ID: FYI-1005541 Edit

Molecule Structure InChIKey: HFNGYHHRRMSKEU-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(COC(C)=O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005541
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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  2  0  0  0  0
  5  4  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
  8  3  1  0  0  0  0
  9  6  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005541-3D
FYIcenter.com

 25 25  0     0  0  0  0  0  0999 V2000
   -2.2797   -0.1406   -0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    0.1784   -0.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    0.1229    0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    0.2641    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.2946    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    1.3911   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.8917    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    0.2063   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    1.3621   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -0.9205    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403   -0.1791   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -1.0352   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -0.6525   -1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.3682    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    1.3100    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    2.2970   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.7763    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    2.2427   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -1.8504    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -1.6606   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    0.0384   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469   -0.6813   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -1.8638   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -1.2690    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -0.8793   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  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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2023-11-09, 614👍, 0💬