Molecule FYI-1002435

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A

Molecule Summary:

ID: FYI-1002435
Names:
InChIKey: VPWNQTHUCYMVMZ-UHFFFAOYSA-N
SMILES: O=S(=O)(c1ccc(O)cc1)c2ccc(O)cc2

Received at FYIcenter.com on: 2023-03-21

Molecule ID: FYI-1002435 Edit

Molecule Structure InChIKey: VPWNQTHUCYMVMZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=S(=O)(c1ccc(O)cc1)c2ccc(O)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002435
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002435-3D
FYIcenter.com

 27 28  0     0  0  0  0  0  0999 V2000
   -0.0023    1.6164    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    2.3472   -1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    2.3462    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -1.8261    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -1.8338   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    0.5969    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.5793   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.1899    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    0.1869   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.1896   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    0.1862    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.6246    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -0.6294   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.6249   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -0.6301    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -1.0319    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -1.0377   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    0.4903    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    0.4890   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.4868   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.4842    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -0.9397    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -0.9415   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.9369   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -0.9469    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -2.0101   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -2.0178   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1896👍, 0💬