Molecule FYI-1004237

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A

Molecule Summary:

ID: FYI-1004237
Names:
InChIKey: QRKJNCRCYBKANP-UHFFFAOYSA-N
SMILES: NCC(=O)Nc1ccccc1

Received at FYIcenter.com on: 2023-08-23

Molecule ID: FYI-1004237 Edit

Molecule Structure InChIKey: QRKJNCRCYBKANP-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC(=O)Nc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004237
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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  3  1  0  0  0  0
  6  5  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
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004237-3D
FYIcenter.com

 21 21  0     0  0  0  0  0  0999 V2000
    1.8654   -1.2933    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.7567   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.1151    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    0.3744    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.3448    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -0.9785   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.0665   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.7670   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    0.9623    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -1.3611   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.7614   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    2.4027    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -1.7875   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    1.4127    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.3917   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    1.7178    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -2.4143   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -0.6885   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -0.6534    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.4463    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2742👍, 0💬