Molecule FYI-1010869

A

Molecule Summary:

ID: FYI-1010869
Names:
InChIKey: USQVRFZEIYYKND-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1

Received at FYIcenter.com on: 2024-07-16

Molecule ID: FYI-1010869 Edit

Molecule Structure InChIKey: USQVRFZEIYYKND-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1010869
FYIcenter.com

 31 31  0  0  0  0  0  0  0  0999 V2000
   24.2488    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0364    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 O   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  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 27 18  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010869-3D
FYIcenter.com

 67 67  0  0  0  0  0  0  0  0999 V2000
    1.0276   -0.0031    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -0.0181    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.9615    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.9800    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.9233    2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271   -1.9409    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382   -2.8816    3.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555   -2.8945    3.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1639   -3.8363    4.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6803   -3.8493    4.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1826   -4.7928    5.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6988   -4.8098    5.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2074   -5.7528    6.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7285   -5.7639    6.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2522   -6.7135    7.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7537   -6.7304    7.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3933   -5.7838    8.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7755   -5.7672    8.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4565   -4.8945    9.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8429   -3.4138    9.6491 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7128   -2.7297    8.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7395   -3.5311   10.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0516   -2.6874   10.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5373   -6.7248    7.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9072   -7.7231    7.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5899   -8.7929    6.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9150   -9.3915    7.3616 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0687   -8.6875    6.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6530   -9.4922    8.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0249  -10.8919    6.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5189   -7.6857    6.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.6755   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    0.3323    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -1.0033   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.9959    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.3334   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.9755    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   -0.6460    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    0.0309    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635   -1.3007    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -2.9363    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -1.6046    3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134   -0.9295    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964   -2.2629    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562   -3.8949    3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711   -2.5622    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0395   -1.8825    3.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249   -3.2140    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818   -4.8490    4.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -3.5182    5.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640   -2.8371    4.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0515   -4.1683    3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7971   -5.8038    5.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100   -4.4723    6.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0808   -3.7971    5.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0701   -5.1274    4.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8203   -6.7644    6.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8375   -5.4284    7.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0935   -4.7435    6.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0955   -6.0650    5.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8655   -7.7269    7.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8786   -6.3951    8.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7662   -5.0819    8.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7359   -2.4846    9.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6173   -6.6864    8.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4234  -10.8344    5.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0281   -8.4235    6.3105 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 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 16  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  2  0  0  0  0
 17 18  2  0  0  0  0
 17 63  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  2  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-25, 1759👍, 0💬