Molecule FYI-1003126

A

Molecule Summary:

ID: FYI-1003126
Names:
InChIKey: ITMYMILZKSEQKJ-IRXDYDNUSA-N
SMILES: CCCCCC[C@H](I)CC[C@@H](I)CCCCCCCC(=O)O

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003126 Edit

Molecule Structure InChIKey: ITMYMILZKSEQKJ-IRXDYDNUSA-N

Molecule Structure SMILES String: CCCCCC[C@H](I)CC[C@@H](I)CCCCCCCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003126
FYIcenter.com

 22 21  0  0  1  0  0  0  0  0999 V2000
   21.8239    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 I   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
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 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 10 21  1  6  0  0  0
  7 22  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003126-3D
FYIcenter.com

 56 55  0  0  1  0  0  0  0  0999 V2000
   12.7131    3.0690   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1864    1.6739   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7073    1.5667   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1474    0.1715   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    0.0643   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2596    0.3531   -2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287   -0.5475   -3.8032 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2489    0.1999   -5.7842 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518   -2.0318   -3.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052   -3.0183   -4.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447   -3.0108   -4.7025 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6069   -3.7251   -2.8107 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.2741   -3.9340   -5.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8373   -3.4737   -7.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3487   -4.3953   -8.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8160   -3.9120   -9.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2602   -4.8063  -10.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7020   -4.2729  -12.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1318   -5.1314  -13.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5815   -4.5962  -14.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8719   -3.6092  -14.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646   -5.3402  -15.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7746    3.1407   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709    3.8237   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004    3.3086   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299    1.4515    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7662    0.9382   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5921    1.8118   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1345    2.3085   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969   -0.0723    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074   -0.5766   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    0.7672   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2999   -0.9328   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    1.4044   -2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1680    0.2623   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0136   -0.4103   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -2.1416   -3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911   -2.3598   -2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848   -2.8067   -5.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569   -4.0300   -4.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1224   -1.9976   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335   -4.9638   -5.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3703   -3.9591   -5.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1923   -2.4508   -7.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458   -3.4526   -7.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0096   -5.4216   -8.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4445   -4.4061   -8.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1587   -2.8852   -9.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193   -3.8810   -9.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082   -5.8315  -10.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3551   -4.8394  -10.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415   -3.2402  -12.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6061   -4.2370  -12.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654   -6.1549  -13.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250   -5.1451  -13.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290   -6.1001  -15.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  7 36  1  1  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  6  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
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 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
$$$$

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