Molecule FYI-1004440

A

Molecule Summary:

ID: FYI-1004440
Names:
InChIKey: ZXQYGBMAQZUVMI-XDHOZWIPSA-N
SMILES: CC1(C)C(/C=C(Cl)\\C(F)(F)F)C1C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004440 Edit

Molecule Structure InChIKey: ZXQYGBMAQZUVMI-XDHOZWIPSA-N

Molecule Structure SMILES String: CC1(C)C(/C=C(Cl)\C(F)(F)F)C1C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004440
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.2249    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4996    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    8.0248    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  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  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  3  0  0  0  0
 11  8  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
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 26  1  0  0  0  0
 30 25  1  0  0  0  0
 31  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004440-3D
FYIcenter.com

 50 52  0     1  0  0  0  0  0999 V2000
    4.2330   -2.1020   -1.4366 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -1.7785    1.2171 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -1.0074    1.7676 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    0.3682    1.2844 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    1.8179   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    3.8704   -1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -2.4780    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    3.4875    2.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    2.4320   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    1.0667   -0.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3349    2.1886   -1.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8159    2.6825   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    3.2060    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -0.0194   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.7332   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.8581   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    2.2574   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8854   -0.8154    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    1.0994   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    2.9499    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273   -0.1633    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809    1.2792   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -1.2461    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597    0.1963   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -1.0663   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -2.9125    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -2.7467   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -3.5161    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -3.1842   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -3.9536    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -3.7877   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    0.7343    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9679    2.1842   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    4.2797    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.9289    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3475   -0.1673   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    2.9640   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -0.2926    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    2.2575   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847    0.3363   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   -1.9061   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -2.2994   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -3.6471    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -3.0589   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -4.4231    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -4.1312   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  2  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 463👍, 0💬