Molecule FYI-1006070

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A

Molecule Summary:

ID: FYI-1006070
Names:
InChIKey: AABSYOQYJYBHOJ-XBXARRHUSA-N
SMILES: CC=C(C)C(=O)OC1CC2CC(C(C1)N2C)O

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

Molecule ID: FYI-1006070 Edit

Molecule Structure InChIKey: AABSYOQYJYBHOJ-XBXARRHUSA-N

Molecule Structure SMILES String: CC=C(C)C(=O)OC1CC2CC(C(C1)N2C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006070
FYIcenter.com

 38 39  0     1  0  0  0  0  0999 V2000
    9.1154   -1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -0.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    2.2206    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2164    0.2720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4752    1.2380    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6154   -0.2368    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8742    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664   -0.0344    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2386    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992   -0.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446    1.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169   -0.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4682    0.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0691    1.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -1.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121   -1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    1.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    3.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    3.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    2.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7354   -1.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -0.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -1.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -3.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -3.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -3.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  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 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006070-3D
FYIcenter.com

 38 39  0     1  0  0  0  0  0999 V2000
    2.1176   -2.4342    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.6021    0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -1.5585    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    1.0478   -0.5401 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.3664   -0.2397   -1.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5993    0.9099    0.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9251   -1.2778   -0.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0122   -0.5308    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -0.1445   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    1.1308    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.1230    0.3093 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2562    1.3041   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.3508    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    0.3021   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    1.8006   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -0.5295   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994   -0.1546   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -0.4281   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    1.6465    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -1.5975   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -0.5438    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -0.9760    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.6550   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -1.0640   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    1.0635    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    2.1528    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -0.8097    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    2.2727   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.5449   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    1.3686   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -3.0023    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    2.2200    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    2.1846   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    2.1963   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -1.6056   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4592   -0.4309    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231   -0.7070   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643    0.9066   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  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 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
$$$$

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2023-12-01, 1335👍, 0💬