Molecule FYI-1015710

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A

Molecule Summary:

ID: FYI-1015710
Names:
InChIKey: MBBLFTCKWWYOBL-UHFFFAOYSA-N
SMILES: COc2cc(CC(O)CSc1ccccc1)ccc2O

Received at FYIcenter.com on: 2025-09-30

Molecule ID: FYI-1015710 Edit

Molecule Structure InChIKey: MBBLFTCKWWYOBL-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(CC(O)CSc1ccccc1)ccc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1015710
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6998    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015710-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    2.5040    0.7966   -3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.4891   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    1.4252   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    2.6747   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    3.5698    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    4.9268    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    4.8620    0.1506 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5527    4.2402    1.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    6.2481    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    7.0689   -1.5333 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    8.6841   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    9.7704   -1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   11.0519   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   11.2583   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   10.1852   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    8.9029   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    3.2083    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    1.9686    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    1.0845    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190   -0.1349   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -0.0626   -3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    1.6598   -3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.9609   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    2.9789   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    5.4750   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    5.4825    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    4.2386   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    4.5670    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    6.8795    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    6.1224    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    9.6267   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   11.8837   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   12.2520   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   10.3424    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    8.0847   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    3.8905    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559    1.7090    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.2248    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
$$$$

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2025-10-14, 388👍, 0💬