Molecule FYI-1013777

A

Molecule Summary:

ID: FYI-1013777
Names:
InChIKey: QVPZIQNPBBUDKS-UHFFFAOYSA-M
SMILES: CCS(=O)(=O)[O-].C=Nc2c(C1CCC(F)(F)CC1)cnn2C(=C)c3ccc[nH]3

Received at FYIcenter.com on: 2025-01-24

Molecule ID: FYI-1013777 Edit

Molecule Structure InChIKey: QVPZIQNPBBUDKS-UHFFFAOYSA-M

Molecule Structure SMILES String: CCS(=O)(=O)[O-].C=Nc2c(C1CCC(F)(F)CC1)cnn2C(=C)c3ccc[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013777
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
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    6.4236    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6361    7.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485    7.0544    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2112    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6673    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7388    9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   10.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    7.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   11.4129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  9 18  1  0  0  0  0
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  8  9  1  0  0  0  0
 16 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013777-3D
FYIcenter.com

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.2076   -0.7744    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.9131    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    0.1826    1.9757 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    1.5272    1.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119   -0.1970    3.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726   -0.1548    1.3271 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9462    0.4036   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    0.6541   -1.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    1.6372   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    2.6477   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    2.8113    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4384    5.6195   -0.2306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    4.7797    1.7671 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3260    3.4299   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.9702   -1.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    1.6771   -1.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114    0.6006   -2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -0.6946   -2.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    0.8050   -3.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3854    1.6956   -2.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.5240    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9429   -1.0525   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -1.4813   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -0.5804   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4201    2.2294   -2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1908    2.2776   -1.7056 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
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
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 19 20  2  0  0  0  0
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 20 21  1  0  0  0  0
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 26 49  1  0  0  0  0
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 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 915👍, 0💬