Molecule FYI-1003596

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Molecule Summary:

ID: FYI-1003596
Names: THYMOL;
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
SMILES: Cc1ccc(C(C)C)c(O)c1

Received at FYIcenter.com on: 2023-07-08

Molecule ID: FYI-1003596 Edit

Molecule Names: THYMOL;

Molecule Structure InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1ccc(C(C)C)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003596
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   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
    4.8498    2.1000    0.0000 C   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  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  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003596-3D
FYIcenter.com

 25 25  0     0  0  0  0  0  0999 V2000
   -0.4292    2.3458    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -0.5675    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -0.5674   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    1.1093   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -0.3719   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    1.0979    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -1.6482    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -0.4017    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -0.1167    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.1132   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -0.4038   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -1.6475   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -2.2100    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.9020    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -2.3930    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.4669   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -0.3845    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -1.2884   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    2.3514   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2576👍, 0💬