Molecule FYI-1006357

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A

Molecule Summary:

ID: FYI-1006357
Names:
InChIKey: QKHARTPPEUFFRE-UHFFFAOYSA-N
SMILES: CCC(=O)N(C)Cc1ccco1

Received at FYIcenter.com on: 2023-12-11

Molecule ID: FYI-1006357 Edit

Molecule Structure InChIKey: QKHARTPPEUFFRE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(=O)N(C)Cc1ccco1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006357
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2835    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  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 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006357-3D
FYIcenter.com

 25 25  0     0  0  0  0  0  0999 V2000
   -2.7436    0.6266   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -0.8979   -1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    0.8964   -0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.9797   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.1685   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.0579   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -0.0164    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    1.8794    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -0.9854    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795   -1.0952    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785   -1.2536    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -0.2443    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.5905   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    2.0309   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    0.9616    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -0.1642    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    2.8772    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    1.7819    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    1.7918    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -1.5668    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.0939    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -1.0329    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -0.9857   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -2.0792    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -0.0149    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
$$$$

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2023-12-29, 281👍, 0💬