Molecule FYI-1007114

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A

Molecule Summary:

ID: FYI-1007114
Names:
InChIKey: UVSUTPHWJPNWKU-UHFFFAOYSA-N
SMILES: COc1cc(C(S)C(C)C)ccc1O

Received at FYIcenter.com on: 2024-01-31

Molecule ID: FYI-1007114 Edit

Molecule Structure InChIKey: UVSUTPHWJPNWKU-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(C(S)C(C)C)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007114
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 S   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   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  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007114-3D
FYIcenter.com

 30 30  0  0  1  0  0  0  0  0999 V2000
    1.1106   -0.0639   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -0.0816   -0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.1258   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    2.3718   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    3.5714   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    4.9330   -0.1225 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4636    5.5518   -1.8546 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    4.9677    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    4.5351    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    6.3534    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    3.5000   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    2.2654   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    1.0906   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -0.1222   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -1.0946   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    0.3173   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.5103    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    2.4222   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    5.6370    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    4.5542   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    4.2762    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    5.2520    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    3.5493    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    4.4785    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    7.1043    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    6.3238    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    6.6903   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416    4.4098    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    2.2409    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1549    0.0244    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 1457👍, 0💬