Molecule FYI-1006076

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A

Molecule Summary:

ID: FYI-1006076
Names:
InChIKey: KMZZWVWSGZZQMK-UHFFFAOYSA-N
SMILES: COCC2(COc1ncc(C=O)cc1C)CCCCC2

Received at FYIcenter.com on: 2023-11-25

Molecule ID: FYI-1006076 Edit

Molecule Structure InChIKey: KMZZWVWSGZZQMK-UHFFFAOYSA-N

Molecule Structure SMILES String: COCC2(COc1ncc(C=O)cc1C)CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006076
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7000    0.0000 N   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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006076-3D
FYIcenter.com

 43 44  0  0  0  0  0  0  0  0999 V2000
    0.9770   -0.2418    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -0.2237    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -1.1655    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -1.1763    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -1.5474    2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -2.8586    2.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -3.2738    3.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -2.3956    4.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083   -2.8315    5.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -4.1118    6.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975   -4.5098    7.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   -5.6351    7.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -4.9996    5.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -4.5844    4.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -5.5346    3.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    0.2254    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075    0.2679    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715   -0.7906   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654   -2.1851   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -2.2115   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    0.4132    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.2521    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    0.1327    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -0.8895   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -2.1629    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -0.8104    2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230   -1.5360    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -2.0931    6.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979   -3.7504    7.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -6.0084    5.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -6.5647    3.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -5.5165    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -5.2799    3.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    0.9684    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    0.5522   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    0.1383    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    1.2596   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0678   -0.7977   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209   -0.5222   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -2.5515    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -2.8761   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -3.2251   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -2.0137   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
$$$$

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2023-12-01, 3313👍, 0💬