Molecule FYI-1006125

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Molecule Summary:

ID: FYI-1006125
Names:
InChIKey: ITJWNXBZSFIJTP-UHFFFAOYSA-N
SMILES: BrCc2cccc(OCc1ccccc1)c2

Received at FYIcenter.com on: 2023-11-27

Molecule ID: FYI-1006125 Edit

Molecule Structure InChIKey: ITJWNXBZSFIJTP-UHFFFAOYSA-N

Molecule Structure SMILES String: BrCc2cccc(OCc1ccccc1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006125
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006125-3D
FYIcenter.com

 29 30  0     0  0  0  0  0  0999 V2000
   -5.0589   -2.2540   -0.6730 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -0.0664    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    0.8848   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    0.3005   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    0.3028    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451   -0.2048    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -0.5809    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.5575   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    1.0524   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    0.4611    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -0.4070   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    1.9334   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -1.1472    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.0855    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -0.9538   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -0.7929    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    1.7969    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    1.1500   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -1.5590    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    2.2950   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233    1.3573   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.0078    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -0.5419   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    2.9124   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094   -0.6232    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772   -1.8223    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    0.0390    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -1.5053   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838   -1.2189    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 340👍, 0💬