Molecule Editor

Molecule ID: FYI-1014911 Edit

Molecule Structure InChIKey: METKIMKYRPQLGS-GFCCVEGCSA-N

Molecule Structure SMILES String: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1014911
FYIcenter.com

 41 41  0  0  1  0  0  0  0  0999 V2000
    6.0571    7.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    6.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    5.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799    6.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799    7.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    8.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    6.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    6.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    3.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    8.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    9.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9028   10.3038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799   10.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    4.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    8.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    4.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    5.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    9.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    7.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    7.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    4.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    2.8788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    4.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    2.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    1.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    4.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    3.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907    6.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0901    8.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1142    9.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9028   11.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9  8  1  0  0  0  0
 10 27  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 13  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 35  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21  1  1  0  0  0  0
 24  6  1  0  0  0  0
 25  8  1  0  0  0  0
 28 10  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 14  1  0  0  0  0
 40 18  1  0  0  0  0
 41 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014911-3D
FYIcenter.com

 41 41  0     1  0  0  0  0  0999 V2000
   -1.3678   -1.7113   -0.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -2.2048   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    1.7573    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    1.2468    0.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    1.2503    0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    0.1499   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -1.1853    0.6059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1331    2.4936   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -1.5716    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    3.6247    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    2.3323   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -1.4134   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -0.8044   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -1.6085    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -0.9165   -1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.3031    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.6110   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.4783   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.9533    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    0.0049   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    0.3527   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -1.1523    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    2.7452   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.3467    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -0.8130    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -2.5435    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    3.7420    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    4.5770    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    3.4438    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    3.3131   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    1.8702   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    1.7521   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   -1.9671   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -2.0237    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.7624   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -1.4628    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -0.2208   -2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -0.6536   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -1.1518    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    2.1721    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778    0.5687   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
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 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
$$$$