Molecule FYI-1002414

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A

Molecule Summary:

ID: FYI-1002414
Names:
InChIKey: KWXICGTUELOLSQ-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1

Received at FYIcenter.com on: 2023-03-16

Molecule ID: FYI-1002414 Edit

Molecule Structure InChIKey: KWXICGTUELOLSQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002414
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
   19.3990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    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  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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 22 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002414-3D
FYIcenter.com

 52 52  0     0  0  0  0  0  0999 V2000
    7.4855   -0.9346   -0.0767 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134   -2.4774   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2102   -0.2844   -1.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327   -0.9616    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -0.0599   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    0.9005   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112    0.5211    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    0.3382   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533   -0.4757   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.2756    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326    0.1144    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.6425   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2755   -0.8911   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    1.6034    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6534   -0.2922    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    0.9703    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7553   -1.3236    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.3392    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    1.0151   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -0.2470    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    0.4290   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9045   -0.2020    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -0.3431   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5892   -1.3604    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7336   -0.8162   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9383   -0.2568    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    0.3086   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2569   -1.2856   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.9898    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.4827   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3879    0.2946    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.5008   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -0.7398    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.4697   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212   -3.0317   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
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  2 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
$$$$

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2023-04-05, 732👍, 0💬