Molecule FYI-1007349

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Molecule Summary:

ID: FYI-1007349
Names:
InChIKey: XAUXGRLSCPRSGW-UHFFFAOYSA-N
SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1Br

Received at FYIcenter.com on: 2024-02-16

Molecule ID: FYI-1007349 Edit

Molecule Structure InChIKey: XAUXGRLSCPRSGW-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1ccc(C(C)C(=O)O)cc1Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1007349
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 Br  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  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 15  5  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007349-3D
FYIcenter.com

 33 33  0     1  0  0  0  0  0999 V2000
    1.5014    2.7163    0.1971 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497   -0.0639    0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    0.9832   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -0.1625    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.1573   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.0367   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -0.4794    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -0.7180    0.4521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6849    0.6572    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -1.6556    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    0.9963   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -1.2883   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    0.7739    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -1.5106   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.5269    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    0.1576   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.0709   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -0.4809   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.1705   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -1.7531    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.4810    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.7196    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    0.3654    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -1.9177    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -1.9393    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -2.2691   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -2.1000   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    1.5786    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -2.4927   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -1.1044    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    0.5249    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   -0.8636    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    0.5090   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  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  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
$$$$

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2024-02-28, 1944👍, 0💬