Molecule FYI-1003624

A

Molecule Summary:

ID: FYI-1003624
Names:
InChIKey: XCRBPIBUMBLGCZ-FZKQIMNGSA-N
SMILES: COc1ccc3c(c1)OC4c2cc(OC)c(OC)cc2OCC34

Received at FYIcenter.com on: 2023-07-12

Molecule ID: FYI-1003624 Edit

Molecule Structure InChIKey: XCRBPIBUMBLGCZ-FZKQIMNGSA-N

Molecule Structure SMILES String: COc1ccc3c(c1)OC4c2cc(OC)c(OC)cc2OCC34

Download SDF Download SVG Structure in 2D SDF:

FYI-1003624
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.6823    9.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600   10.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377    9.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377    8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    7.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    9.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   10.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    7.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    7.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    6.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    4.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    3.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    4.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    5.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    6.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    4.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    8.3490    0.0000 H   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 19  5  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 22  1  0  0  0  0
 18 24  1  1  0  0  0
  9 25  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003624-3D
FYIcenter.com

 41 44  0     1  0  0  0  0  0999 V2000
   -1.0962   -0.7440   -1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    2.2431    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -2.0916   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -1.4319    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -0.3214    1.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    1.6722   -1.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2440    0.4249   -1.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1321    1.0333   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    2.7396   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    0.2543   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -0.3379   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    1.1552    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.6011    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -0.8329   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -1.1901   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    0.9500    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    0.7574    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -1.0260   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -0.6293    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.1379    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -1.8902   -1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -2.8311    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    0.6332    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    2.0828   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.4926   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    3.1875   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    3.5526   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    2.6730    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -1.5382   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -2.2478   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.6772    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803    1.1841    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343   -2.8265   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439   -1.1107   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -1.6217   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852   -3.0539   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -3.2502    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164   -3.3171    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233    0.3327    3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.6220    3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    1.6344    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1907👍, 0💬