Molecule FYI-1002726

A

Molecule Summary:

ID: FYI-1002726
Names:
InChIKey: WMOJSIMFSAOOLP-LLVKDONJSA-N
SMILES: NS(=O)(=O)c3c(F)c(F)c(S(=O)(=O)CCO)c(N[C@@H]2CCc1ccccc12)c3F

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

Molecule ID: FYI-1002726 Edit

Molecule Structure InChIKey: WMOJSIMFSAOOLP-LLVKDONJSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3c(F)c(F)c(S(=O)(=O)CCO)c(N[C@@H]2CCc1ccccc12)c3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002726
FYIcenter.com

 29 31  0  0  1  0  0  0  0  0999 V2000
    9.6995    3.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    3.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.3948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.7948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9373    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1353    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3373    8.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
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  5  2  1  0  0  0  0
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  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
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 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
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 22  5  1  0  0  0  0
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 24 10  1  0  0  0  0
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 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002726-3D
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
    3.9252   -0.7009   -0.8408 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    0.1109    0.1012 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    1.5070   -0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.5366   -0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.2319    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    0.7736    2.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.0654    2.2447 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    0.4521    3.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309    1.4509    4.7051 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -0.8772    4.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -1.1277    5.9775 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -2.5260    6.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -0.5410    6.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.1923    7.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -0.2897    8.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    0.4407    9.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -1.9320    3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -3.2713    3.8562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -4.3372    3.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4776   -4.1486    3.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -5.5373    3.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -6.3081    4.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -7.5387    4.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0158   -2.5166    1.2684 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4197   -5.7377    3.8849 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
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
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 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 19 38  1  6  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 46  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 826👍, 0💬