Molecule FYI-1003123

A

Molecule Summary:

ID: FYI-1003123
Names:
InChIKey: WPXMOQUGUPKMMM-HEHNFIMWSA-N
SMILES: COC(=O)CCCCOC/1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1=N/C(C)=O

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

Molecule ID: FYI-1003123 Edit

Molecule Structure InChIKey: WPXMOQUGUPKMMM-HEHNFIMWSA-N

Molecule Structure SMILES String: COC(=O)CCCCOC/1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1=N/C(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003123
FYIcenter.com

 32 32  0  0  0  0  0  0  0  0999 V2000
    4.8761    8.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    9.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    9.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072    7.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    7.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8953    8.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659    5.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055   10.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   11.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   10.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    9.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    8.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    6.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    5.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   10.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   12.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   13.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   12.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   12.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348   13.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   15.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779   11.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   11.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366    9.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1659   12.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003123-3D
FYIcenter.com

 61 61  0  0  1  0  0  0  0  0999 V2000
    1.0756    0.1546   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.0646   -0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    1.0191    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    1.8769    1.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189    0.8645    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802    1.9394    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    1.8592    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    2.9568    2.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738    2.8334    2.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801    3.8453    3.7024 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8233    5.1728    3.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3296    5.4391    1.9144 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8887    6.8466    1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    7.0465    1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7763    6.4577    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    6.9238    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    5.6227   -0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    5.2105    1.8648 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5864    6.0080    2.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    7.2762    2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7768    7.9256    3.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6358    7.8359    1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    3.7078    2.1907 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3983    3.2085    1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6169    2.9550    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9294    2.2635    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8518    3.2558   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5869    3.5197    3.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019    3.1587    4.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5569    2.9730    4.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9967    2.0271    5.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3978    3.6134    4.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -0.6436   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    1.1165   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    0.0180    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    0.9595   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421   -0.1323    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023    1.8542    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    2.9288    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964    1.9640    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853    0.8776    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006    2.8488    3.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    3.9359    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296    3.7578    4.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    4.7222    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960    7.0736    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2517    7.6037    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089    7.8760    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    6.1701    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    7.0837   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    5.4437    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8085    7.3233    4.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536    8.9024    3.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7948    8.0520    3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4146    3.1188    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2606    1.7754    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6769    2.9901    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8109    1.4833   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1813    1.3714    6.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3319    2.6128    6.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8235    1.4070    5.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 2716👍, 0💬