Molecule FYI-1009123

A

Molecule Summary:

ID: FYI-1009123
Names:
InChIKey: KIPUPAXFXORNHP-UHFFFAOYSA-N
SMILES: CCC(=O)NOc4ccc3[nH]c1ccccc1c(N2CCN(CC(F)(F)F)CC2)nc3c4

Received at FYIcenter.com on: 2024-05-01

Molecule ID: FYI-1009123 Edit

Molecule Structure InChIKey: KIPUPAXFXORNHP-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(=O)NOc4ccc3[nH]c1ccccc1c(N2CCN(CC(F)(F)F)CC2)nc3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1009123
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.9941   11.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2065   12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7816   12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7816   13.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692   11.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567   12.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   11.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   11.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    9.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    9.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    9.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    7.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    6.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8269    4.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0029    1.1757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    3.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7923    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7887    5.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    7.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    8.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    9.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  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
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
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 12  7  1  0  0  0  0
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 21 20  1  0  0  0  0
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 25 15  1  0  0  0  0
 26 14  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
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 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
 32 31  1  0  0  0  0
 32 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009123-3D
FYIcenter.com

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.0553    5.1997   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    4.7555   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    3.7685   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    3.3844   -2.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    3.3497   -0.8429 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    2.4966   -1.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071    2.7284   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    1.6257   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    1.7678   -2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9666    3.0136   -2.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3835    3.0633   -2.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    3.5108   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0407    2.6806   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508    3.0373    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3065    4.2280    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627    5.0680    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476    4.7112   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345    5.7167   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2834    7.0349   -1.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5476    7.3615   -1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2011    8.5725   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448    9.7810   -1.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1681   10.4279   -2.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4091   10.9295   -3.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5693   10.7854   -2.5771 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340   10.2476   -4.4161 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2852   12.2404   -3.5641 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    9.3997   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3392    8.1575   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1936    4.1352   -1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097    3.9805   -1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    5.8916    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3519    7.5697   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5297   11.3064   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6022    9.7697   -3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   10.2563   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2200    4.8676   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
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  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  2  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 25  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1142👍, 0💬