Molecule FYI-1005312

A

Molecule Summary:

ID: FYI-1005312
Names:
InChIKey: JBXQSXXDFPCDLQ-NJLIKGMNSA-N
SMILES: C=C(O)/C=C(\\C=C\\C(=O)CCCCC(C)CC)/OC

Received at FYIcenter.com on: 2023-10-24

Molecule ID: FYI-1005312 Edit

Molecule Structure InChIKey: JBXQSXXDFPCDLQ-NJLIKGMNSA-N

Molecule Structure SMILES String: C=C(O)/C=C(\C=C\C(=O)CCCCC(C)CC)/OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1005312
FYIcenter.com

 19 18  0  0  0  0  0  0  0  0999 V2000
   14.5493    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005312-3D
FYIcenter.com

 45 44  0  0  1  0  0  0  0  0999 V2000
   -0.0411   -1.0035    2.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -1.1677    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -1.5913    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -0.8996    2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -0.9530    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -1.3543    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -1.3363   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.7485   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -1.3681   -2.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400   -2.6274   -2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110   -3.5419   -3.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -4.4489   -4.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -5.3553   -5.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -6.3077   -6.1168 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0612   -5.5361   -7.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -7.2226   -6.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144   -8.2460   -7.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -0.6313    2.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -0.2329    3.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -1.1930    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.6680    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -1.7231    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.5811    3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -1.6692   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -0.9884    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -1.9771   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -3.2483   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -4.1507   -2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -2.9381   -4.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -3.8164   -4.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -5.0626   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -5.9540   -4.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -4.7350   -5.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -6.9371   -5.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -4.8765   -7.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -4.9252   -6.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -6.2124   -7.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -7.7649   -6.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -6.6138   -7.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784   -8.8550   -7.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -8.9142   -8.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   -7.7665   -8.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -0.0328    3.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -1.0355    4.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    0.6896    3.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  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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2023-11-02, 1108👍, 0💬