Molecule FYI-1005609

A

Molecule Summary:

ID: FYI-1005609
Names:
InChIKey: ZCWSUZJGZZFSHM-UHFFFAOYSA-N
SMILES: CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

Received at FYIcenter.com on: 2023-11-07

Molecule ID: FYI-1005609 Edit

Molecule Structure InChIKey: ZCWSUZJGZZFSHM-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005609
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 O   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
  5  4  2  0  0  0  0
  6  4  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 12  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005609-3D
FYIcenter.com

 52 52  0     0  0  0  0  0  0999 V2000
    3.6939   -0.0142   -0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -0.0036   -0.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.0471    1.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    2.5046   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.5181   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    1.2056    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -1.2105    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -0.0064   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    0.0096    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    1.2135    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -1.2024    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    3.7122    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    2.6358   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    2.7403    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -2.7650   -1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -2.6591    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -3.7139    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    0.0181    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    0.0195   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    0.0230    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103   -0.0025   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0687   -0.0336   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    2.1154    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -2.0973    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    4.6598   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    3.7264   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    3.7404    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    1.9718   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    2.4696   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    3.6537   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    2.0781    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    2.6466    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    3.7579    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -3.7697   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -2.6689   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -2.0538   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -2.4700    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -3.6738    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -1.9770    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -3.7356   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -3.7208    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -4.6670    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    0.8926    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.8509    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    0.9085   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -0.8723   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    0.8432   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725    0.9032    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664   -0.8848    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1485   -0.0336   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8093    0.8336   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8032   -0.9250   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 47  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 3552👍, 0💬