Molecule FYI-1007273

A

Molecule Summary:

ID: FYI-1007273
Names:
InChIKey: DUOMEYSOEAFDIH-UHFFFAOYSA-N
SMILES: CC(CCCC(C)c1ccc(C(C)(C)C)cc1)CC(C)c2ccc(S(=O)(=O)O)cc2

Received at FYIcenter.com on: 2024-02-13

Molecule ID: FYI-1007273 Edit

Molecule Structure InChIKey: DUOMEYSOEAFDIH-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(CCCC(C)c1ccc(C(C)(C)C)cc1)CC(C)c2ccc(S(=O)(=O)O)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007273
FYIcenter.com

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.4871    5.4124    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
    9.6995    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
   12.1245    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.3124    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
   14.5493    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9369    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.1124    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
    6.0622    4.0124    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    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  2  0  0  0  0
 17  8  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 24  1  0  0  0  0
 30 29  2  0  0  0  0
 30 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007273-3D
FYIcenter.com

 68 69  0  0  1  0  0  0  0  0999 V2000
    2.9069   -0.9977   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    0.0307   -0.1628 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8324   -0.3250    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.5763    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    0.1523    3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.0730    4.8592 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7388    1.0926    4.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.6853    6.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    1.6028    6.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    1.3056    8.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    0.0841    8.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -0.2385   10.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    0.8977   10.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.4765   11.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -1.5073   10.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -0.8502    8.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -0.5558    6.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    1.4682   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    2.0018   -1.9207 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8361    1.9672   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    3.4364   -2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    3.7522   -3.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    5.0610   -3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691    6.0526   -2.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    7.7228   -2.5548 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    8.5914   -2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    7.8332   -2.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    7.9079   -4.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    5.7549   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    4.4486   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -2.0081   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -0.9838   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.8144   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.0458   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.2768    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -1.3637    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    0.5298    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    1.6186    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753    0.1754    3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.8889    3.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    2.0974    4.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.0824    5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.5470    4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    1.6792    5.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    2.5723    6.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    2.0735    8.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    1.8234   10.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    1.1145   10.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    0.6331   11.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    0.4182   11.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -0.7312   12.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -1.2984   10.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -1.3749    9.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -2.3860    9.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835   -1.7453   11.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.8182    8.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -1.2986    6.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    1.5561   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    2.1406    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    1.3894   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    2.3308   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.9513   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    2.5983   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    2.9830   -3.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    5.3000   -3.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    8.4336   -4.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    6.5266   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    4.2266   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 17  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  2  0  0  0  0
 22 23  2  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-14, 1052👍, 0💬