Molecule FYI-1003048

A

Molecule Summary:

ID: FYI-1003048
Names:
InChIKey: GIMPLGQWWGYBJS-KCEHZKJRSA-O
SMILES: CCCCS(=O)C[C@H](O)CSc3[nH+]c(c1ccc(C)cc1)cc(c2ccccc2)c3C#N

Received at FYIcenter.com on: 2023-05-09

Molecule ID: FYI-1003048 Edit

Molecule Structure InChIKey: GIMPLGQWWGYBJS-KCEHZKJRSA-O

Molecule Structure SMILES String: CCCCS(=O)C[C@H](O)CSc3[nH+]c(c1ccc(C)cc1)cc(c2ccccc2)c3C#N

Download SDF Download SVG Structure in 2D SDF:

FYI-1003048
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
   16.9740    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  1  0  0  0  0
 30 12  1  0  0  0  0
 31 30  3  0  0  0  0
  8 32  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003048-3D
FYIcenter.com

 61 63  0  0  1  0  0  0  0  0999 V2000
    6.6359    0.5578   -6.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373    0.1278   -5.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8460   -1.2281   -4.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -1.6741   -3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -3.2638   -2.8774 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.7892   -3.0131   -2.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901   -3.3365   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166   -4.6213   -0.4426 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0095   -4.6202    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5291   -6.3682    0.2136 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3542   -6.2049    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9855   -6.1570    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4308   -6.8166    3.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9821   -6.6711    4.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1152   -5.8822    4.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7273   -5.2925    3.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1683   -5.4250    2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0169   -6.1737   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3143   -6.2254   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0979   -6.1819   -2.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  3  0  0  0  0
M  END
$$$$

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2023-05-31, 412👍, 0💬