Molecule FYI-1002712

A

Molecule Summary:

ID: FYI-1002712
Names:
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
SMILES: CCCSc2c(F)c(F)c(S(N)(=O)=O)c(NC1CCCCCCC1)c2F

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002712 Edit

Molecule Structure InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCSc2c(F)c(F)c(S(N)(=O)=O)c(NC1CCCCCCC1)c2F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002712
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.5814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.9814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    1.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.7814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002712-3D
FYIcenter.com

 51 52  0     0  0  0  0  0  0999 V2000
    0.8453    2.9744   -0.1642 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -0.9797    0.7623 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -1.4819    1.3864 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    3.4687   -0.7765 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    1.7917   -0.3890 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    4.3260   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    2.6288    0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    0.1870    1.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    2.5448   -1.7511 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.9810    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.6064   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6919   -1.7498   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -0.7074    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -2.4325   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -1.4012    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -1.4900   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    0.5989    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    1.8620    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.2682    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    2.2580   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.1278    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2807   -0.2104   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2923   -1.4240    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
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  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  1  0  0  0  0
  8 10  1  0  0  0  0
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  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 395👍, 0💬