Molecule FYI-1005487

A

Molecule Summary:

ID: FYI-1005487
Names:
InChIKey: IJFPVINAQGWBRJ-UHFFFAOYSA-N
SMILES: CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C

Received at FYIcenter.com on: 2023-10-31

Molecule ID: FYI-1005487 Edit

Molecule Structure InChIKey: IJFPVINAQGWBRJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005487
FYIcenter.com

 28 28  0  0  0  0  0  0  0  0999 V2000
   13.3368   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    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  2  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  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  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  2  0  0  0  0
 17 12  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
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005487-3D
FYIcenter.com

 66 66  0  0  0  0  0  0  0  0999 V2000
    1.0037   -1.7331   -4.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -0.8445   -4.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    0.4818   -5.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -0.6481   -4.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    0.1959   -5.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831    0.3435   -4.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    1.2306   -5.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438    1.3871   -4.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7964    2.1774   -5.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145    3.3002   -4.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5604    3.9933   -3.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906    3.3741   -4.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971    2.1545   -4.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7870    2.1189   -4.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4966    3.2985   -4.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121    4.5127   -4.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4031    4.5680   -4.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7358    5.8830   -4.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    6.0368   -5.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5854    6.8657   -4.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879    8.1599   -5.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1466    9.2055   -3.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663   10.5845   -4.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285   11.6702   -3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5494   13.0426   -4.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2630   14.1707   -3.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4067   14.3653   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020   15.4825   -3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -1.9104   -4.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.2696   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -2.7067   -3.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -1.3566   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    1.0713   -4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    0.3095   -5.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    1.0843   -5.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -1.6323   -4.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.1819   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    1.1961   -5.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -0.2672   -6.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306   -0.6456   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    0.7792   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    2.2174   -5.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    0.7960   -6.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064    0.4015   -4.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    1.7860   -3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    1.2172   -4.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071    1.1688   -4.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5820    3.2812   -4.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3971    5.4190   -4.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5790    8.1681   -5.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3148    8.4000   -5.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    9.2132   -3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632    8.9324   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8592   10.8351   -5.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7171   12.9854   -4.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4455   13.2874   -4.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   13.9163   -2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3540   14.5548   -2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352   13.4856   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2053   15.2141   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8772   15.7898   -4.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7645   16.2879   -3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   15.3805   -4.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 44  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
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 14 15  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 48  1  0  0  0  0
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 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
$$$$

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2023-11-06, 1557👍, 0💬