Molecule FYI-1008541

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A

Molecule Summary:

ID: FYI-1008541
Names:
InChIKey: SPNYIWJQVQWRCI-UHFFFAOYSA-N
SMILES: CCS(=O)(=O)CC(C)Nc1cc(C)ccn1

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008541 Edit

Molecule Structure InChIKey: SPNYIWJQVQWRCI-UHFFFAOYSA-N

Molecule Structure SMILES String: CCS(=O)(=O)CC(C)Nc1cc(C)ccn1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008541
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    0.8876    0.0000 O   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
    4.8497    2.8000    0.0000 N   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
    0.0000    2.8000    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 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  3  2  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008541-3D
FYIcenter.com

 34 34  0     1  0  0  0  0  0999 V2000
    2.8418    0.2830   -0.2451 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -0.2653   -1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.5071   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -0.3677    0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -1.0339   -0.7929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -1.3670    0.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1405   -0.9744    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.5245    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -2.7179    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -0.2127    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    1.5832   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.7865    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    0.9537    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    0.1284   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -0.8414   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547    2.0138    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -1.4471   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -0.6085    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -1.8323    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    0.8168    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831   -0.4347    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -2.6873    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -3.0298    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -3.4968    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    0.0292    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680    1.3059   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172    2.5475   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    1.7162    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    1.4225    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    0.2299   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   -1.5110   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314    1.6305    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    2.8917    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1529    2.3539   -0.0633 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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  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 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1483👍, 0💬