Molecule FYI-1005886

A

Molecule Summary:

ID: FYI-1005886
Names:
InChIKey: ATKYNAZQGVYHIB-DGKWVBSXSA-N
SMILES: C1CC2CC(CC1N2)OC(=O)C(CO)C3=CC=CC=C3

Received at FYIcenter.com on: 2023-11-18

Molecule ID: FYI-1005886 Edit

Molecule Structure InChIKey: ATKYNAZQGVYHIB-DGKWVBSXSA-N

Molecule Structure SMILES String: C1CC2CC(CC1N2)OC(=O)C(CO)C3=CC=CC=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005886
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
    5.2940    0.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864   -1.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    3.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838    1.2221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5426    2.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.7532    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0070   -1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -2.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5355    1.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8896    0.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5924   -1.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -2.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -3.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -3.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -4.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
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 14 16  2  0  0  0  0
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 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  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
 20 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005886-3D
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
   -0.6459    0.4765    0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -0.5919   -0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    3.0220    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.6191   -0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.1480   -1.2868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3771   -0.0995    0.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1142   -1.5952   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -1.5631    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.1814   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    0.2349    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.1618    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    0.1726   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    0.9242    0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9236    0.1070    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.3099   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.7531    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    0.2480   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -1.5031    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -0.5021   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -1.3777   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    0.1043   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2898   -2.2933   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2548    1.5823   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8122   -0.8594    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    0.8939   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8640   -2.1857    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024   -0.4098   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -1.9630   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
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 18 20  2  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
 20 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 2478👍, 0💬