Molecule Editor

Molecule ID: FYI-1012245 Edit

Molecule Structure InChIKey: ZNKLBVASHRIKIJ-SFHVURJKSA-N

Molecule Structure SMILES String: Cc3cccc([B-]2(c1cccc(C)c1)[NH2+][C@@H](C(C)C)C(=O)O2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1012245
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
    8.6556    7.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0801    6.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9118    5.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    4.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    4.8948    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    3.7433    5.9463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4508    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608    3.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6444    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5891    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    3.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    3.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  6  0  0  0
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 13  7  1  0  0  0  0
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 20  7  1  0  0  0  0
 21 20  1  0  0  0  0
 21  9  1  0  0  0  0
 22 21  2  0  0  0  0
 23  6  2  0  0  0  0
 23  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012245-3D
FYIcenter.com

 47 49  0  0  1  0  0  0  0  0999 V2000
   -0.9348    1.6917   -2.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    0.8847   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    1.3402   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.5676    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -0.6638    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -1.1324   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -2.5812   -0.1037 B   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8113   -3.6576   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -3.8141   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -4.7214   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2014   -4.4411   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -2.8903    1.3853 N   0  3  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0  0  0  0
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 23 47  1  0  0  0  0
M  END
$$$$