Molecule FYI-1006527

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A

Molecule Summary:

ID: FYI-1006527
Names:
InChIKey: LLIKCJNXFNAQAP-KEHAOADBSA-N
SMILES: CCCCCC/C(C=O)=C/c1ccccc1O.CC

Received at FYIcenter.com on: 2023-12-31

Molecule ID: FYI-1006527 Edit

Molecule Structure InChIKey: LLIKCJNXFNAQAP-KEHAOADBSA-N

Molecule Structure SMILES String: CCCCCC/C(C=O)=C/c1ccccc1O.CC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006527
FYIcenter.com

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1683    3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791    5.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1258    5.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618    5.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513    6.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006527-3D
FYIcenter.com

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.9253    2.3286    2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    2.1930    2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.8003    1.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.6612    1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    0.8676    2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316    0.7489    2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    1.0538    4.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    0.1290    5.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965   -1.0045    5.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8613    2.1352    4.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060    2.4658    5.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7674    1.9281    6.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    2.2310    7.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8257    3.0680    8.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560    3.5956    7.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9008    3.2929    6.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556    3.8073    6.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -1.3014   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -1.3530   -1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    3.3502    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    1.6483    3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    2.1275    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    2.4380    3.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    2.9442    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.6025    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0321    2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    1.3906    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -0.3365    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1618    3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    1.8735    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    1.4692    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409   -0.2421    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    0.5010    6.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948    2.8360    3.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2494    1.2698    5.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    1.8150    7.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3454    3.3058    9.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955    4.2301    8.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    4.4943    7.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.0876   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -0.3348   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.4422   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -1.4556   -2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -2.2044   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797   -0.4383   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
$$$$

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2024-01-10, 1852👍, 0💬