Molecule FYI-1000285

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Molecule Summary:

ID: FYI-1000285
SMILES: CC(C)(O)c2ccc(C(=O)OCc1ccc(CCCBr)cc1)cc2

Received at FYIcenter.com on: 2021-03-04

Molecule ID: FYI-1000285 Edit

Molecule Structure SMILES String: CC(C)(O)c2ccc(C(=O)OCc1ccc(CCCBr)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1000285
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4708    0.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6480    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8833    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8833    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3542    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5896    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3542    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1399    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    5.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    4.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    4.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    7.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    6.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    5.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 15  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000285-3D
FYIcenter.com

 47 48  0  0  0  0  0  0  0  0999 V2000
    3.4657    1.2212   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -0.0589   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.2505   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -0.9007   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.7833    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -0.1399    2.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -0.8110    3.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -2.1469    3.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -2.9307    4.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -4.1463    4.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -2.1193    5.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -2.7812    7.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   -2.5721    7.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.2839    7.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6813   -1.0942    8.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -2.1901    8.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561   -1.9949    8.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0902   -1.2939   10.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -2.0746   11.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034   -1.1287   12.9789 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0342   -3.4783    8.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080   -3.6667    7.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -2.8008    2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -2.1246    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.7009   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378    0.9925   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    1.9529    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.6995   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.9351    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -0.6690   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -0.4194   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.8937    2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -0.2875    4.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -3.8498    7.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -2.3323    7.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -0.4175    7.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454   -0.0808    8.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841   -1.4084    8.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4724   -2.9624    8.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668   -0.2833   10.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -1.1648   10.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8825   -3.0649   11.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554   -2.1703   11.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741   -4.3479    8.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485   -4.6796    7.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -3.8429    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -2.6644    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
$$$$

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2021-08-13, 2362👍, 0💬