Molecule FYI-1004442

A

Molecule Summary:

ID: FYI-1004442
Names:
InChIKey: OWZREIFADZCYQD-NSHGMRRFSA-N
SMILES: CC1(C)[C@@H](/C=C(Br)\\Br)[C@H]1C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3

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

Molecule ID: FYI-1004442 Edit

Molecule Structure InChIKey: OWZREIFADZCYQD-NSHGMRRFSA-N

Molecule Structure SMILES String: CC1(C)[C@@H](/C=C(Br)\Br)[C@H]1C(=O)O[C@H](C#N)c3cccc(Oc2ccccc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004442
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
    5.0373    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
  4  5  1  6  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  1  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
  3 24  1  6  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004442-3D
FYIcenter.com

 47 49  0     1  0  0  0  0  0999 V2000
    5.9278    0.2451   -1.1971 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1352   -0.6721    1.8299 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -0.5408   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -1.0257   -0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -0.5816   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -3.2095   -2.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.1458    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    1.8853   -0.0201 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2457    1.2255   -0.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3518    1.5775    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    3.4542   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    1.0581    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -0.2397   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235    0.3324    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -1.9376   -0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9215   -2.1249    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -2.6472   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.2548   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -3.1707    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -1.4305    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -3.3462    1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -2.4762    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    0.7751   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    1.3274    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    1.5429   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9849    2.9095   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    3.4849   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    2.6965   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    1.5824   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.5311    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    2.2264    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.5685    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    4.1887    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    3.3403   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    3.8723   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    1.0674    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -2.3059    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -0.4628   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -3.8571    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -4.1606    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -2.6178    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    0.7378    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389    1.0962   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    3.1427    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421    3.5254   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    4.5489   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

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2023-09-16, 1646👍, 0💬