Molecule FYI-1013320

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A

Molecule Summary:

ID: FYI-1013320
Names:
InChIKey: KLJUWZFXUSOSEH-UHFFFAOYSA-N
SMILES: CC(C)(C)C1=CC(O)(C(C)(C)C)C=CC1=O

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013320 Edit

Molecule Structure InChIKey: KLJUWZFXUSOSEH-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)C1=CC(O)(C(C)(C)C)C=CC1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013320
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    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    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
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   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
    7.2746    2.1000    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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013320-3D
FYIcenter.com

 38 38  0     1  0  0  0  0  0999 V2000
   -1.8818   -0.0731    1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    1.9843   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993   -0.4813   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.1073    0.5613 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3842   -0.8095    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -0.6206    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -0.0479    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -0.2318   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -1.9936   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    0.1875   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    1.5861    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    1.4188   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    2.1941    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2467    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -2.2974    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -0.6762   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -1.6703    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390   -0.6758   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    0.8323   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.6868   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -2.5576   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -2.2357    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -2.3965   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    0.1111    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -0.3023   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    1.2420   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    2.2211    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    3.2673   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -0.8891    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    0.7540    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.2087    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -2.8594    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -2.7624   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -2.4666    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -1.3583   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.3230   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -0.9386   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    0.2662    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
$$$$

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2024-12-18, 959👍, 0💬