Molecule FYI-1001719

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A

Molecule Summary:

ID: FYI-1001719
SMILES: CCCCC1(Cc2cc(OCCCC3=NO[S](=O)N3)c(Cl)c(Cl)c2C1=O)C4CCCC4

Received at FYIcenter.com on: 2022-11-17

Molecule ID: FYI-1001719 Edit

Molecule Structure SMILES String: CCCCC1(Cc2cc(OCCCC3=NO[S](=O)N3)c(Cl)c(Cl)c2C1=O)C4CCCC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001719
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.2061   12.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9080   10.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061    9.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9080    8.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061    7.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    7.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    5.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018    5.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    2.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    2.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    2.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    3.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.2827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    1.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    2.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    1.5669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9497    2.9709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    5.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7771    6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0629    5.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6081    7.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4167    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7290    6.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8025    7.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4917    8.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  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
  8  7  2  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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 24  7  1  0  0  0  0
 25 24  1  0  0  0  0
 25  5  1  0  0  0  0
 26 25  2  0  0  0  0
 27  5  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001719-3D
FYIcenter.com

 59 62  0  0  1  0  0  0  0  0999 V2000
    2.3496    1.2263    2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.6835    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    1.8245    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    1.2869   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    2.3255   -1.8603 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9563    3.3467   -2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    4.4970   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    5.5108   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    6.4925   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    7.4016   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    8.7255    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    9.7301   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   11.1357   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   12.1753   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   12.7289   -1.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   13.5803   -2.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   13.5428   -1.4556 S   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0424   12.8140   -2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   12.5263   -0.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    6.4088    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    7.4458    1.9067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    5.3978    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996    5.2478    1.4370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    4.4703   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.2509   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    2.9941   -0.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274    1.6342   -2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    1.3139   -4.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    0.2379   -4.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -0.3209   -3.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    0.2606   -2.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    0.4058    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.8849    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    1.7974    3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    0.0802    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481    0.0222    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    2.4162    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    2.4698    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2838    3.7348   -3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6478    9.6766   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5967   11.1928    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   11.7853    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    2.3006   -3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    2.1949   -4.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.9305   -4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2323   -0.5447   -5.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6733   -0.4217   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 31  1  0  0  0  0
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 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
$$$$

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2022-12-02, 1039👍, 0💬