Molecule FYI-1006762

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A

Molecule Summary:

ID: FYI-1006762
Names:
InChIKey: AMMDULWMZXDXTQ-UHFFFAOYSA-N
SMILES: CC(F)NCC(O)COc1ccc(CC(N)=O)cc1

Received at FYIcenter.com on: 2024-01-14

Molecule ID: FYI-1006762 Edit

Molecule Structure InChIKey: AMMDULWMZXDXTQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(F)NCC(O)COc1ccc(CC(N)=O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006762
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    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
    1.2124    2.1000    0.0000 N   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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  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  2  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
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006762-3D
FYIcenter.com

 38 38  0  0  1  0  0  0  0  0999 V2000
    0.7537    0.4105    4.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.4807    4.5744 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7413   -0.7850    4.7053 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    1.0570    3.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    1.1363    3.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.7581    2.1744 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3205    3.0874    2.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833    1.7885    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    2.5856    3.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    2.6943    3.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793    2.6556    2.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525    2.8131    2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9530    2.9482    3.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4401    2.9256    4.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2183    4.2236    4.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5932    5.4085    4.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4355    4.2222    4.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323    3.0355    4.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505    2.9319    4.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.0956    5.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.1702    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    1.4094    4.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.0440    5.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    1.9987    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    0.1389    3.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    1.7638    4.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.1807    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    3.6873    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    2.2267    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776    0.7689    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484    2.5364    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    2.8259    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9404    2.2913    3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5800    2.4276    5.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7033    5.4848    3.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1900    6.2290    4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    3.1868    6.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    3.0346    5.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

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2024-01-24, 2723👍, 0💬