Molecule FYI-1001077

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A

Molecule Summary:

ID: FYI-1001077
SMILES: C[C@@H]1CC[C@H](C(C1)O[C@H]1OC(=O)C(C1S(=O)(=O)c1ccc(cc1)C)Cl)C(C)C

Received at FYIcenter.com on: 2021-11-28

Molecule ID: FYI-1001077 Edit

Molecule Structure SMILES String: C[C@@H]1CC[C@H](C(C1)O[C@H]1OC(=O)C(C1S(=O)(=O)c1ccc(cc1)C)Cl)C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001077
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.3957   12.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   12.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   12.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   12.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   10.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    9.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   10.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    8.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    8.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    6.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    5.4776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    6.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    5.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.8444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    9.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   10.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
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 22 21  1  0  0  0  0
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 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
  5 26  1  1  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001077-3D
FYIcenter.com

 57 59  0  0  1  0  0  0  0  0999 V2000
   -2.5051   -5.0741   -4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -4.8882   -3.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5892   -3.6993   -4.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -2.3549   -4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -2.2410   -2.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6317   -3.3513   -1.8834 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.0546   -4.7464   -2.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -3.3227   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -2.1160    0.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4045   -2.2499    1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -2.4233    2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -2.5061    3.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -2.5025    1.2034 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7245   -1.8293    0.0151 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4684   -0.0709    0.0880 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.5096   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    0.3879    1.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    0.1482   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -0.2907   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -0.1181   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.5055   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    0.9572    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    0.7782    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    0.7280   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -4.2120    0.8786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.0649    0.3001    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    1.8002   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7225   -0.9692   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6597   -1.2572   -4.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  1  1  0  0  0  0
  2 32  1  6  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 37  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9  8  1  0  0  0  0
  9 41  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 20 21  1  0  0  0  0
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 24 48  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
$$$$

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2022-04-13, 1762👍, 0💬