Molecule Editor

Molecule ID: FYI-1016419 Edit

Molecule Structure InChIKey: YUYOORVYAVKWIS-NTMALXAHSA-O

Molecule Structure SMILES String: C/C(=C/C(=O)c1cc(=O)n(C)c(O)[nH+]1)CCCC(C)(C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016419
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   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  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 21 13  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016419-3D
FYIcenter.com

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.1189    0.0602   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    0.0259   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    1.1442   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    1.3490   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    0.5759   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732    2.5587   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    3.6049   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    4.7085   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    5.6943   -2.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526    4.5820   -2.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3536    5.6956   -3.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    3.5047   -2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625    3.3092   -2.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315    2.5306   -1.6152 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.2903    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -2.5493   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -2.6398   -1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -3.8890   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -5.2004   -1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -3.8396   -2.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -3.8786   -3.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1011    6.1033   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0041    4.0856   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    1.7268   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -1.4062    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.2942    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1924   -3.4085    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -2.6458   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -1.7427   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -5.3026   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -5.2703   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -6.0644   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -3.8707   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -4.6878   -3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -2.9348   -3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -4.1121   -4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 30  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
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 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
$$$$