Molecule FYI-1005107

A

Molecule Summary:

ID: FYI-1005107
Names:
InChIKey: XFKSQRFDUNXGQG-FQEVSTJZSA-N
SMILES: C=C(O[C@@H]1C=C(C)C(=O)O1)N3CCN(S(=O)(=O)c2ccc(OCCCC)cc2)CC3

Received at FYIcenter.com on: 2023-10-13

Molecule ID: FYI-1005107 Edit

Molecule Structure InChIKey: XFKSQRFDUNXGQG-FQEVSTJZSA-N

Molecule Structure SMILES String: C=C(O[C@@H]1C=C(C)C(=O)O1)N3CCN(S(=O)(=O)c2ccc(OCCCC)cc2)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005107
FYIcenter.com

 30 32  0  0  1  0  0  0  0  0999 V2000
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    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    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120   12.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120   12.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3890   13.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793   11.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4348   13.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  1  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 29 24  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005107-3D
FYIcenter.com

 58 60  0  0  1  0  0  0  0  0999 V2000
    1.2969    1.4654   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    0.2852   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -0.9005   -0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -1.0189   -0.7279 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1343   -2.3446   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -3.0026   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -4.3046   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -2.1539    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -2.4338    2.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -1.0046    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    0.1590   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    1.0770    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    0.2906    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.6439    0.9576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    0.0327    0.1760 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    1.1128   -0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297   -1.0686   -0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    0.7155    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255    2.0898    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8103    2.6422    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5795    1.8253    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5863    2.2637    3.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2422   -0.2496   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -2.6859   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 11  1  0  0  0  0
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  4 10  1  0  0  0  0
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  5  6  2  0  0  0  0
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 30 58  1  0  0  0  0
M  END
$$$$

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2023-10-27, 1527👍, 0💬