Molecule FYI-1005594

A

Molecule Summary:

ID: FYI-1005594
Names:
InChIKey: NEBDSTVZSLEBTE-UHFFFAOYSA-N
SMILES: Nc1ccccc1CNC(=O)c3ccc(CN(CCO)Cc2ccc(F)c(F)c2)cc3

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005594 Edit

Molecule Structure InChIKey: NEBDSTVZSLEBTE-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc1ccccc1CNC(=O)c3ccc(CN(CCO)Cc2ccc(F)c(F)c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005594
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337    2.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8555    3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0689    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0706    1.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2804    3.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4937    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3997    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5183    2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2447    0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6536    0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8067    2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3486    4.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005594-3D
FYIcenter.com

 56 58  0  0  0  0  0  0  0  0999 V2000
   -0.2078   -2.5223   -0.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.7661   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -2.0783   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -2.3300   -3.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -3.3089   -4.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -4.0504   -3.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -3.8124   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -4.7005   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -4.2521   -1.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -3.4334   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -2.9677    0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -3.1323   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -1.9521    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -1.6958    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345   -2.6350   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178   -2.4414    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739   -2.3346    1.6344 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0015   -3.5858    2.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373   -3.6009    3.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552   -4.8230    4.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8252   -2.0959    1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297   -0.7983    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7831    0.4414    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582    1.6356    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4807    1.5940    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0633    2.7399   -0.1098 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0047    0.3753   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0862    0.3345   -0.9304 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4328   -0.8183    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7038   -4.0452   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -1.6323   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7933   -4.7290    4.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3822   -2.9427    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051   -2.0353    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 33  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
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  9 10  1  0  0  0  0
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 17 21  1  0  0  0  0
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 19 20  1  0  0  0  0
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 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
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 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
$$$$

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2023-11-13, 2614👍, 0💬