Molecule FYI-1013085

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A

Molecule Summary:

ID: FYI-1013085
Names:
InChIKey: DOZRDZLFLOODMB-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O

Received at FYIcenter.com on: 2024-11-13

Molecule ID: FYI-1013085 Edit

Molecule Structure InChIKey: DOZRDZLFLOODMB-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013085
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.1498    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    4.3876    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
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6000    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
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
  6 15  2  0  0  0  0
 13  5  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013085-3D
FYIcenter.com

 39 39  0     0  0  0  0  0  0999 V2000
    0.5138   -2.1452   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    3.7800   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -1.3704    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -0.3142   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.3545    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    0.1243   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   -0.8116   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.6221    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -2.2575    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -2.3150   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.7241    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.4779   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -1.6814    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    0.9799    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    1.4880   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    1.9158   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    3.3378   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -1.3452    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -0.0064    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -0.0183   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -1.6462    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -2.8697    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.9554    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -2.9482   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -1.7397   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.9892   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    0.3408    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    1.6585    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.9558    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    0.4647   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.7830   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -1.2299   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -1.7861    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -1.7586    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -2.5531    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.3727   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    2.2470   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -2.3396   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    4.0298   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  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
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  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 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1208👍, 0💬