Molecule FYI-1003992

A

Molecule Summary:

ID: FYI-1003992
Names:
InChIKey: BZURXJCIAYREFD-UHFFFAOYSA-N
SMILES: CCN(CC)c4ccc(CSc3nnc(c2ccc1nc(C)ccc1c2)o3)cc4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003992 Edit

Molecule Structure InChIKey: BZURXJCIAYREFD-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)c4ccc(CSc3nnc(c2ccc1nc(C)ccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003992
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8497   15.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   16.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3450    6.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3812    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5964    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3428    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.2712    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  1  0  0  0  0
  5  4  1  0  0  0  0
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  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
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 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
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 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 17  1  0  0  0  0
 28  9  1  0  0  0  0
 29 28  2  0  0  0  0
 29  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003992-3D
FYIcenter.com

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.7774   -0.7274   -3.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.3887   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407   -1.4026   -0.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -1.7129    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -0.8409    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -1.6075   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -0.6334   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -0.8768   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222   -2.1160   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7035   -2.3732   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -1.7575    1.0142 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0376   -2.3676    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991   -2.8598    1.8631 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9281   -3.2081    1.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -2.8861    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302   -2.9407   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6422   -2.9070   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8942   -2.9693   -2.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1381   -2.7285   -3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5425   -3.0739   -4.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1433   -2.3200   -4.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5336   -2.4960   -2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2580   -2.4691   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732   -2.3648   -0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -3.0873   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -2.8329   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3814   -3.7492   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0030   -3.6183   -3.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3819   -2.0962   -2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2700   -3.6311    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
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  6 29  2  0  0  0  0
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  8  9  1  0  0  0  0
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 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
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 28 29  1  0  0  0  0
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 29 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 2003👍, 0💬