Molecule FYI-1008618

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A

Molecule Summary:

ID: FYI-1008618
Names:
InChIKey: AJPIUNPJBFBUKK-UHFFFAOYSA-N
SMILES: Cc1cc(=O)[nH]c(C(C)C)n1

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

Molecule ID: FYI-1008618 Edit

Molecule Structure InChIKey: AJPIUNPJBFBUKK-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(=O)[nH]c(C(C)C)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008618
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   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
    4.8497    5.6000    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
    2.4249    4.2000    0.0000 N   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    4.2000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008618-3D
FYIcenter.com

 23 23  0     0  0  0  0  0  0999 V2000
   -1.3150   -2.5915    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    1.2459   -0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -1.0291   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.6463   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    0.2414   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.1230    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.1052   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.9415   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979   -0.3434    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -1.4175    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    2.0782   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    1.7405   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -0.9721    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.4830    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    0.4615    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    0.4524   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -0.9902   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    0.4426   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    2.2266   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -0.6447    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    2.7039    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    1.7298    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    2.7012   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
$$$$

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2024-06-03, 178👍, 0💬