Molecule FYI-1004792

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A

Molecule Summary:

ID: FYI-1004792
Names:
InChIKey: CPJBKHZROFMSQM-UHFFFAOYSA-N
SMILES: COC(=O)C(C)c2ccc(c1ccccc1)c(F)c2

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004792 Edit

Molecule Structure InChIKey: CPJBKHZROFMSQM-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C(C)c2ccc(c1ccccc1)c(F)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004792
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3001    0.0000 F   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
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   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  2  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
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004792-3D
FYIcenter.com

 34 35  0     1  0  0  0  0  0999 V2000
   -1.0280   -0.6226    2.0347 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -0.1917   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.5459    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    0.8674   -0.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4894    0.6392   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    0.2245   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    0.1054    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    0.9722   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    1.8625    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -0.1042    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.7626   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    0.0097   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -0.4404   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.2069   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    1.0186    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790   -1.4144   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    0.8110    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -0.4056   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -1.3413   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.2842   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049   -0.1557    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    1.3918   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    2.1340    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    2.7855    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    1.4472    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    1.0245   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -2.0041   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    1.9729    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9911   -2.3616   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    1.5964    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027   -0.5672   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -2.0289   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -1.8405    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -1.0049   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-12, 3137👍, 0💬