Molecule FYI-1005722

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A

Molecule Summary:

ID: FYI-1005722
Names:
InChIKey: IAWYYJRDAMGQCB-JVHMLUBASA-N
SMILES: CN1C2CCC1CC(C2)OC(=O)CO

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

Molecule ID: FYI-1005722 Edit

Molecule Structure InChIKey: IAWYYJRDAMGQCB-JVHMLUBASA-N

Molecule Structure SMILES String: CN1C2CCC1CC(C2)OC(=O)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1005722
FYIcenter.com

 31 32  0     1  0  0  0  0  0999 V2000
    6.9754   -0.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -2.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    2.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    0.1788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7268    1.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5867   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357   -0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    2.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    1.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -0.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    1.2245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -1.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -1.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651    1.4536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    0.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265    3.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    3.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    2.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964   -1.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087   -1.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450   -2.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005722-3D
FYIcenter.com

 31 32  0     1  0  0  0  0  0999 V2000
    1.5304    0.7627    0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -1.2518   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -0.1401    0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    0.5926    0.6246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -0.7016    0.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1462    0.7671   -0.8052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1616   -1.5945   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -0.6189   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.4277    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.1922   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    0.1562   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    0.6002    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -0.0618   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    0.7254    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -1.1301    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    1.5365   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -2.1546   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -2.3229   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -0.8273   -2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.7136   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    0.2605    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -1.3534    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    1.3591   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    2.1617   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -0.6516   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    1.5756    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    0.4560    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583   -0.1685    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    1.1346    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    1.5214   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708    0.3917    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 1454👍, 0💬