Molecule FYI-1007346

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A

Molecule Summary:

ID: FYI-1007346
Names:
InChIKey: SEFYZXQAIMQAMS-UHFFFAOYSA-N
SMILES: CC(C)Cc1c(F)cc(C(C)C(=O)O)cc1F

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

Molecule ID: FYI-1007346 Edit

Molecule Structure InChIKey: SEFYZXQAIMQAMS-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1c(F)cc(C(C)C(=O)O)cc1F

Download SDF Download SVG Structure in 2D SDF:

FYI-1007346
FYIcenter.com

 17 17  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
    7.2746    1.4000    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
 14 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007346-3D
FYIcenter.com

 33 33  0  0  1  0  0  0  0  0999 V2000
    2.7498   -2.0192    3.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.8798    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -1.7616    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -0.6672    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -0.7305    1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -1.7684    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243   -2.7361   -0.0987 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075   -1.8331    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -0.8332    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956   -0.8873    1.0209 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3747   -0.1528   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   -0.3572    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4074    0.5694    2.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2961   -1.0337    3.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.2291    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    0.2662    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    1.2962    2.3772 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -2.8791    3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -1.1251    3.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -2.1790    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -2.8004    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.8421    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -2.6094    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -1.7560    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    0.2491    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.5681    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745   -2.6658   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2129   -1.9356    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0774    0.9023   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9564   -0.6063   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662   -0.1879   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6307   -1.7364    3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    1.0512    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 199👍, 0💬