Molecule FYI-1006124

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A

Molecule Summary:

ID: FYI-1006124
Names:
InChIKey: OVIVUCKPDFUEHU-UHFFFAOYSA-N
SMILES: COc2cc(CBr)cc(OCc1ccccc1)c2

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

Molecule ID: FYI-1006124 Edit

Molecule Structure InChIKey: OVIVUCKPDFUEHU-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(CBr)cc(OCc1ccccc1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006124
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.9778    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    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
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006124-3D
FYIcenter.com

 33 34  0     0  0  0  0  0  0999 V2000
    2.9749   -3.5760   -0.8479 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    0.5389    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    2.3178   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.3628    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -1.0762    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.6087    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -0.8968    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.2434    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    1.4428   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.2635   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.0039    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -2.4235    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226    0.2064    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -0.3519   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    0.5477    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687   -0.0106   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    0.4392   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    2.0640   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -0.9930    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -1.4038   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -1.7703    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    2.4244   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -0.1908    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -2.9033    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -2.3944    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.2977    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -0.6985   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305    0.8986    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -0.0943   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6387    0.7052   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    1.7462    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975    1.3586   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834    3.0118   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  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 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 372👍, 0💬