Molecule FYI-1013460

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A

Molecule Summary:

ID: FYI-1013460
Names:
InChIKey: MNYZAFCZSOUPNP-UHFFFAOYSA-N
SMILES: COc1ccccc1NC(=O)CCc3nc2ccccc2s3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013460 Edit

Molecule Structure InChIKey: MNYZAFCZSOUPNP-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1NC(=O)CCc3nc2ccccc2s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013460
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  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 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013460-3D
FYIcenter.com

 38 40  0     0  0  0  0  0  0999 V2000
    2.6787   -1.3701    1.2003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -2.7928   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.5007    1.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -1.0455   -1.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -1.0385    0.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -3.2309   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -3.2105    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -1.8889   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.1257    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.1151   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -2.3441   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    0.0581    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.2292    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797    1.2507   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.2999    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -0.1404   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    2.3399   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    2.3528   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    2.3714    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    0.9312   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    2.1870   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    1.2999    2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -3.9432    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -3.6127   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -2.8857    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -4.2312    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -0.8241    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    1.2265    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    1.2715   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -1.0761   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    3.2047    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    3.2259   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    3.3530    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    0.7893   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956    3.0214   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.2808    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    2.0238    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    1.4530    3.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
$$$$

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