Molecule Editor

Molecule ID: FYI-1017465 Edit

Molecule Structure InChIKey: WMQCEZJFRIEOPE-UHFFFAOYSA-N

Molecule Structure SMILES String: CNc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1017465
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.3876    0.0000 C   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  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1017465-3D
FYIcenter.com

 42 42  0     0  0  0  0  0  0999 V2000
   -0.4949   -2.1421    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    3.3041   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.3509    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -1.3383   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.1162   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.3649   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -0.8069    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -1.1377    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -1.2733   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.8749   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -0.6054   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.3151   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -2.2517    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    1.4814   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    1.0003   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    1.9235   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    3.8860    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.5601    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -2.1034    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -1.3486    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -2.2620   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.8244   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -1.4430   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7668    0.0476    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0231   -1.7647   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -3.0575   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.9118    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -1.6398    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -2.8902    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    2.2506   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    1.3915   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    3.9162   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -2.4392   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    3.6357   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    3.5716    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    4.9771    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 39  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
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 11 27  1  0  0  0  0
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 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
$$$$