Molecule FYI-1012228

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A

Molecule Summary:

ID: FYI-1012228
Names:
InChIKey: YDLBFQHWQNHGES-UHFFFAOYSA-N
SMILES: COc1cc(S(C)(=O)=O)c(OC)cc1CC(C)N

Received at FYIcenter.com on: 2024-08-18

Molecule ID: FYI-1012228 Edit

Molecule Structure InChIKey: YDLBFQHWQNHGES-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(S(C)(=O)=O)c(OC)cc1CC(C)N

Download SDF Download SVG Structure in 2D SDF:

FYI-1012228
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2747    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.9124    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  2  1  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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16 15  2  0  0  0  0
 16  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012228-3D
FYIcenter.com

 37 37  0     1  0  0  0  0  0999 V2000
    2.9981   -0.5660    0.4328 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -2.1546   -0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    2.1062   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    0.4202    1.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -1.9850    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -0.4701    1.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.4646   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    0.1991   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735    0.7188    0.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3260   -0.2540    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -1.0972   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.2731   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    1.0452   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -1.3254   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.9112    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -0.2351   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -3.4478   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    3.3968   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    1.3329   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3680   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    0.9087   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    2.2580   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -2.3180    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    2.8054    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    1.7275    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    2.1421    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -1.2682    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -0.3276    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.8890   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    0.8135   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -0.4493   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -3.7241   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -4.1663   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -3.5350    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    3.6692    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    3.4823   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    4.1192   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
$$$$

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2024-09-12, 1112👍, 0💬