Molecule FYI-1004977

A

Molecule Summary:

ID: FYI-1004977
Names:
InChIKey: SYQXGBYMSZPUFA-UHFFFAOYSA-N
SMILES: CC(C)OP(=O)(OC(C)C)C2C(C#N)=C(N)Oc1ccccc12

Received at FYIcenter.com on: 2023-10-05

Molecule ID: FYI-1004977 Edit

Molecule Structure InChIKey: SYQXGBYMSZPUFA-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)OP(=O)(OC(C)C)C2C(C#N)=C(N)Oc1ccccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1004977
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.3252    3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    3.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    4.1299    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    5.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    3.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1329    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 23 18  1  0  0  0  0
 23 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004977-3D
FYIcenter.com

 44 45  0     1  0  0  0  0  0999 V2000
    0.9606   -0.7369   -0.2855 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.2644   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -0.3749    0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    1.5707   -0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -2.1728   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    3.5124    0.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    2.5492    1.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -0.1026    0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6534   -0.6325    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.4029    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.2257    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.1000   -2.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -1.2007    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    2.1465    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -1.9936    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -0.2625   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8562    0.0212   -2.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -2.4327    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -0.4034    2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9159    1.8417   -3.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2676   -2.1469    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.4361    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 23  3  0  0  0  0
  8  9  1  0  0  0  0
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  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
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 11 16  2  0  0  0  0
 12 18  1  0  0  0  0
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 15 17  1  0  0  0  0
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 16 28  1  0  0  0  0
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 18 32  1  0  0  0  0
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 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-13, 1754👍, 0💬