Molecule FYI-1009739

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A

Molecule Summary:

ID: FYI-1009739
Names:
InChIKey: LBYYXLBRRQEFKV-UHFFFAOYSA-N
SMILES: CC(=O)NCCc1c[nH]c2=CCC(C=O)C=c12

Received at FYIcenter.com on: 2024-05-17

Molecule ID: FYI-1009739 Edit

Molecule Structure InChIKey: LBYYXLBRRQEFKV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)NCCc1c[nH]c2=CCC(C=O)C=c12

Download SDF Download SVG Structure in 2D SDF:

FYI-1009739
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.7676    5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    6.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.0923    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
    7.3412    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  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  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009739-3D
FYIcenter.com

 33 34  0  0  1  0  0  0  0  0999 V2000
    0.9098    1.4611    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    1.3341    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    0.5561   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    2.1751    1.4396 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    2.2164    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    1.1844    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    1.2323    2.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    2.2633    2.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    1.8979    2.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556    0.5649    2.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9070   -0.2429    2.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7362   -1.7100    3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754   -2.1985    3.3725 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0955   -2.7169    4.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106   -3.6189    5.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -1.1794    3.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745    0.0952    2.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    0.7937   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    2.4891    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    1.1838    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.7660    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    3.2350    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    2.0490    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.1863    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    1.3488    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931    3.2782    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    2.4584    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    0.1469    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.9532    4.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1743   -2.2645    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   -3.0507    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530   -2.1872    5.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -1.5202    3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
M  END
$$$$

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2024-05-22, 1028👍, 0💬