Molecule FYI-1004376

A

Molecule Summary:

ID: FYI-1004376
Names:
InChIKey: NTYSBCRRKGLZSN-UHFFFAOYSA-N
SMILES: CC1COC(=O)CCCCC(=O)OCCOC(=O)CCCCC(=O)O1

Received at FYIcenter.com on: 2023-09-04

Molecule ID: FYI-1004376 Edit

Molecule Structure InChIKey: NTYSBCRRKGLZSN-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1COC(=O)CCCCC(=O)OCCOC(=O)CCCCC(=O)O1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004376
FYIcenter.com

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.9884    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    8.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    4.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    4.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    9.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    9.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   11.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   10.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    9.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7676    7.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675    7.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023   10.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9814    6.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580    5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907    2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342    3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    6.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 12 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004376-3D
FYIcenter.com

 51 51  0  0  1  0  0  0  0  0999 V2000
    6.0706   -3.4392    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -2.6611    0.2448 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7142   -3.4293    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584   -4.1738   -1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2820   -4.4771   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1751   -4.3801   -0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5962   -4.8392   -2.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0067   -3.7130   -3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151   -2.3182   -3.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6500   -1.5573   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7144   -0.5918   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515    0.2719   -0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756   -0.9226   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307   -0.8545   -2.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579   -2.2286   -3.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -2.1408   -4.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404   -2.9139   -3.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -4.0735   -4.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -2.0956   -2.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -0.9978   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638   -0.2663   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.2400   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -0.5549    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651   -0.2688    2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -1.4745    1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680   -4.2652   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -2.7856    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -3.7876    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -2.3051   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535   -4.0942    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913   -2.6615    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7629   -5.4172   -3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4413   -5.5403   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9887   -3.8451   -4.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007   -3.8016   -4.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -2.5346   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453   -1.6307   -4.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4187   -0.9772   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1437   -2.2257   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6774   -0.2833   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1773   -0.8965   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    0.5975   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    1.2300    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840    0.4631   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
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 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 2413👍, 0💬