Molecule Editor

Molecule ID: FYI-1013211 Edit

Molecule Structure InChIKey: DBTHXVJJKNGFBU-QPJJXVBHSA-N

Molecule Structure SMILES String: C/C(=C\c2cnc1nc(O)nc(O)c1n2)c3ccc(C(=O)NC(CC(=O)O)C(=O)O)s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013211
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.5370    5.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7140    5.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2834    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4605    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0682    2.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    4.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0300    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4222    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2452    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4987    4.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    7.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    9.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   10.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    8.2575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  2  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
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  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
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013211-3D
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
    3.1256   -0.8338   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    0.1130    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    0.0968    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -0.7544   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -2.0173   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -2.8006   -1.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.3166   -2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -3.1020   -2.9439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -2.6003   -4.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -3.4305   -4.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -1.4014   -4.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547   -0.6592   -3.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    0.5703   -4.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -1.0237   -2.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -0.2342   -1.8357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.1024    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    1.6545    2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    2.6307    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    2.8045    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    3.6978    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    4.3975    2.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958    3.7070    0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977    4.5497    0.8246 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1576    3.8371    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3688    4.7253    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686    5.9010    1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4696    4.0974    2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3204    4.7971   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    3.9943   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9611    5.9540   -0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4677   -1.4158   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4867    0.8048    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8444    1.3755    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    3.1776    3.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    3.1590    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    5.5036    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    2.9186    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    3.5776    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3370    3.1598    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3089    6.4201   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
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 30 46  1  0  0  0  0
M  END
$$$$