Molecule Editor

Molecule ID: FYI-1013672 Edit

Molecule Structure InChIKey: TUEDBCKXFUUFFQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCS(=O)(=O)c4cc(c1ncccc1OC)n3ncc(C2CCCCC2)c3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013672
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
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    6.5746    8.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    4.5450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4817    0.0000 N   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  2  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 21  1  0  0  0  0
 27 20  2  0  0  0  0
 27 17  1  0  0  0  0
 28 27  1  0  0  0  0
 28  6  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013672-3D
FYIcenter.com

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.1299   -1.8131   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.8708    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -0.9134    1.5998 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    0.4661    1.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -1.6103    2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -0.9373    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    0.3898    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627    0.3608    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    1.6271    1.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    2.1528    2.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.3121    3.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0370    3.9946    2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780    3.4601    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971    2.2540    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573    1.6481   -0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    2.2903   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301   -0.8650    1.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -1.0993    1.8436 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0780   -2.4224    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8453   -3.0911    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729   -4.5744    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -4.9440    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -6.4566    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -7.1427    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -6.7575    2.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -5.2379    2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -2.0731    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -2.1006    1.5528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -2.3866   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -0.7812   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -2.2204    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406   -1.4505   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -2.9021    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1862   -6.8683    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078   -7.1753    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -7.2081    3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961   -5.0156    3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488   -4.8391    2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  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
  3  5  2  0  0  0  0
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  6 28  2  0  0  0  0
  7  8  2  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
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 13 37  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 19  2  0  0  0  0
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 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
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 25 50  1  0  0  0  0
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 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
$$$$