Molecule FYI-1002811

A

Molecule Summary:

ID: FYI-1002811
Names:
InChIKey: XPVZREGFQLBZOY-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCCCO)c(SC1CCCCC1)cc2Cl

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002811 Edit

Molecule Structure InChIKey: XPVZREGFQLBZOY-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCCCO)c(SC1CCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002811
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6995   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7870   11.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    9.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
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  8 20  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002811-3D
FYIcenter.com

 51 52  0  0  0  0  0  0  0  0999 V2000
    3.8510    0.8789    0.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347    0.0017   -0.0899 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.3827    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    0.6394    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    0.2321   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.8941   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -0.7786   -3.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -2.0129   -4.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.9557   -5.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -3.2434   -4.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -4.4640   -4.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -5.6792   -3.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -6.9794   -4.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -8.1950   -3.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -8.1044   -2.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.5225   -4.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    0.9653   -6.0722 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    0.7700   -7.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    1.0063   -8.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    1.0600   -9.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    2.0858   -9.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    1.7960   -7.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    1.7546   -6.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    1.6376   -3.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.5035   -2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    2.9590   -1.4617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    0.5646    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0874   -3.3352   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4101    0.8379   -7.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    2.5663   -7.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.4773   -5.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8535    2.6405   -4.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
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 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
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 18 23  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 1432👍, 0💬