Molecule Editor

Molecule ID: FYI-1014291 Edit

Molecule Structure InChIKey: GWBVEDILOKMRQV-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(C)n4c1C(c2ccc(O)cc2)=c3c(C)cc(C)[n+]3[B-]4(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1014291
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.6844    7.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    6.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    7.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    6.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    5.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    7.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    6.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    4.5099    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4098    3.1099    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    1.0098    3.1099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    1.8975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    2.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    5.2099    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  2  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  1  0  0  0  0
 13 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  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
 18 17  1  0  0  0  0
 18  6  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  1  0  0  0  0
 25 24  2  0  0  0  0
 25  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014291-3D
FYIcenter.com

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.7741   -3.2038   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.7542    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -0.7196    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    0.4531    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    1.8330    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.1767    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -1.1681    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -1.8177    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -3.2898   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -3.9857   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -5.3796   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -6.0909   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -7.4345   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -5.3987    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -4.0050    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -1.0013    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -1.3074    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -2.6116    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970   -0.1317    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.9264    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    2.3996    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    0.4138    0.0389 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1171    1.1827    0.0347 B   0  5  0  0  0  0  0  0  0  0  0  0
    0.1929    2.0213   -1.1530 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    2.0111    1.2285 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -3.3166   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -3.6948   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -3.7008    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022   -0.8100    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.7881    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    2.3736    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    2.3905   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -3.4486   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -5.9060   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -7.9517   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -5.9421    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -3.4824    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -3.4943    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -2.6679   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4703    0.0105    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    2.5645    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    2.8892   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    2.8629    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
$$$$