Molecule FYI-1007358

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Molecule Summary:

ID: FYI-1007358
Names:
InChIKey: WPYPVVNUNVAGHB-UHFFFAOYSA-N
SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1F

Received at FYIcenter.com on: 2024-02-17

Molecule ID: FYI-1007358 Edit

Molecule Structure InChIKey: WPYPVVNUNVAGHB-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1ccc(C(C)C(=O)O)cc1F

Download SDF Download SVG Structure in 2D SDF:

FYI-1007358
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    9.6995    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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
    4.8499    5.6000    0.0000 F   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  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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 14  4  1  0  0  0  0
 15  2  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007358-3D
FYIcenter.com

 33 33  0     1  0  0  0  0  0999 V2000
    1.1692    0.3518   -2.3261 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046   -0.9880    0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -1.8398   -0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.4403    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.6708   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.6063    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    0.4877    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    0.4235    0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3282   -1.8371    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -0.2569    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    0.4479   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315    0.7053    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.3886   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    0.6460    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    1.5519   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.9176    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -0.3702    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    0.6340   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.6539    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    0.5008    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -1.9527   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -2.0414    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -2.6068    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -0.3362   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.7248    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -1.0172    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    0.8393    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    0.2658   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.7270    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    1.4408   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884    1.5586    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    2.5305    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -1.8511   -0.0274 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, 1303👍, 0💬