Molecule FYI-1004586

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A

Molecule Summary:

ID: FYI-1004586
Names:
InChIKey: WRDWWAVNELMWAM-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(N)cc1

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004586 Edit

Molecule Structure InChIKey: WRDWWAVNELMWAM-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1ccc(N)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004586
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.5876    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
    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 N   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  2  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
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004586-3D
FYIcenter.com

 26 26  0     0  0  0  0  0  0999 V2000
   -3.7471    0.0081    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    0.0017    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.7259   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -0.7282    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    1.4145    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -1.2037    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.2023   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    1.2137   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    0.0064   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.7032   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -1.7799   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -0.2537   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -1.7825    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -0.7053    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -0.2579    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    1.3534    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.9888   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    1.9874    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    2.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -2.1496   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    2.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.8842   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -0.8669   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
$$$$

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2023-09-23, 2297👍, 0💬