Molecule FYI-1008491

A

Molecule Summary:

ID: FYI-1008491
Names:
InChIKey: VBVJBBLMPVVGQJ-JAIQZWGSSA-N
SMILES: COc4c#cc(/C=N\\Nc3nc(c2nc1ccccc1n2C)cs3)cc4

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008491 Edit

Molecule Structure InChIKey: VBVJBBLMPVVGQJ-JAIQZWGSSA-N

Molecule Structure SMILES String: COc4c#cc(/C=N\Nc3nc(c2nc1ccccc1n2C)cs3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1008491
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8426    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    3.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3043    4.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    7.9998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    6.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
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  9  8  1  0  0  0  0
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 16 15  1  0  0  0  0
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 25 18  2  0  0  0  0
 26 14  2  0  0  0  0
 26 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008491-3D
FYIcenter.com

 41 44  0  0  0  0  0  0  0  0999 V2000
    3.0679   -4.6665    5.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -4.2272    5.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -3.6171    4.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -2.7282    3.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -2.5392    3.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803   -2.3188    3.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961   -1.3834    2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871   -1.3936    1.7617 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5899   -2.4799    1.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -2.4198    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6378   -3.4730    1.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9841   -3.1674    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0296   -4.1948    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3189   -3.9942    1.2340 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9229   -5.1910    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2804   -5.5433    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6514   -6.8497    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7023   -7.7801    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3410   -7.4410    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9853   -6.1402    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7848   -5.4740    0.6175 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4938   -6.0091    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997   -1.8671    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8619   -0.9872    1.9942 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1941   -3.3685    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0143   -4.8138    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7011   -7.1315    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0161   -8.7870   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6089   -8.1756   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6043   -7.0047   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8759   -6.0735    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2740   -1.4052    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6674   -3.2243    4.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8463   -4.3873    6.0904 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 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
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 22 36  1  0  0  0  0
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 23 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 1878👍, 0💬