Molecule FYI-1012955

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A

Molecule Summary:

ID: FYI-1012955
Names:
InChIKey: CJUZGUJZCHSKPT-UHFFFAOYSA-N
SMILES: CCCCOC(=O)C1CC(C)(C(=O)OCC)C1

Received at FYIcenter.com on: 2024-10-31

Molecule ID: FYI-1012955 Edit

Molecule Structure InChIKey: CJUZGUJZCHSKPT-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCOC(=O)C1CC(C)(C(=O)OCC)C1

Download SDF Download SVG Structure in 2D SDF:

FYI-1012955
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.4932    4.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023    4.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686    5.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104    5.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985    5.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    4.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    3.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6230    4.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621    6.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0593    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556    4.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012955-3D
FYIcenter.com

 39 39  0  0  1  0  0  0  0  0999 V2000
    5.0100   -6.8364   -2.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -6.5350   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -5.2006   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576   -4.9460    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -3.7390    0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -2.6860    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455   -2.6410    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3526   -1.5941    1.8257 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3753   -1.3494    3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759   -2.2092    3.4470 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7646   -1.5755    4.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5149   -3.7365    3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2087   -4.6499    3.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173   -3.9302    4.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552   -5.2723    5.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3389   -5.5395    6.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8674   -1.9060    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -7.7987   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -6.8936   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -6.0659   -3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -7.3465   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -6.5236   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -4.3789   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9496   -5.1982   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   -5.7547    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -4.9390    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.6640    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -1.7249    3.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051   -0.2941    3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -1.6675    5.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8964   -0.5115    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287   -2.0724    4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -6.0017    4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   -5.3556    5.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3723   -5.4502    5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -6.5417    6.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -4.8044    7.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399   -2.7376    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5020   -1.0363    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1515👍, 0💬