Molecule Editor

Molecule ID: FYI-1009193 Edit

Molecule Structure InChIKey: RKECHTBCUOPVCG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=S(=O)(Nc3nc(N1CCOCC1)nc(N2CCOCC2)n3)c4ccc(Cl)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1009193
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.5497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  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
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  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
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009193-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.3077    1.0314   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -0.2073    0.2273 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -0.2876    1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -1.3968   -0.9467 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -2.6814   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -3.0228   -0.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.2762    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -4.7804    0.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -3.9842    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -3.7216    1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -4.9390    2.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -5.5714    2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -5.9539    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -5.0978    0.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -4.6546    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -5.5015    0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -6.8955    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773   -7.2462    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7791   -7.0007    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -5.6175    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -5.1868   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -3.4146   -0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -0.6405    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.1270    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238   -0.4749    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032   -1.3114    2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -1.7446    3.4860 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.8038    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -1.4586    2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -1.4501   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -4.5628   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -3.0342   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8722   -4.9980    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -5.7528   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -4.1262   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.5434   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023   -0.0923    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587   -2.4534    3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -1.8339    2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
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  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
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 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 43  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
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 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
$$$$