Molecule FYI-1003403

A

Molecule Summary:

ID: FYI-1003403
Names:
InChIKey: UOHLQIQIMQPMHC-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S

Received at FYIcenter.com on: 2023-06-13

Molecule ID: FYI-1003403 Edit

Molecule Structure InChIKey: UOHLQIQIMQPMHC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S

Download SDF Download SVG Structure in 2D SDF:

FYI-1003403
FYIcenter.com

 22 21  0  0  0  0  0  0  0  0999 V2000
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003403-3D
FYIcenter.com

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.3784   -2.0407   -1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -0.7163   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    0.2557   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -0.6621   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    0.6752   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    1.5273   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8947    1.0140    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -0.1469    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463   -1.0355    1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3355   -0.1844    2.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391   -0.1200    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512   -0.1184    0.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -0.1828    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    0.9193    3.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2757    1.8041    3.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4204    0.9796    4.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6860   -0.2242    5.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9048   -1.1767    5.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8931   -0.1996    6.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   -0.1118    5.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3106   -0.0121    4.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6341   -0.1360    6.4981 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.9540   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -2.7955   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -2.3403   -2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -0.8851   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123   -1.4564   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304    1.4775    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664    1.7688    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276   -1.1305    3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    0.6340    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7625   -0.1132    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830   -1.1662    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3687    1.8529    5.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2304    1.1364    3.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859   -1.1303    6.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7857    0.6413    6.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0196   -0.2872    7.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  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 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-01, 1715👍, 0💬