Molecule FYI-1007720

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A

Molecule Summary:

ID: FYI-1007720
Names:
InChIKey: FALVOFNWSTYSMS-UHFFFAOYSA-N
SMILES: CCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007720 Edit

Molecule Structure InChIKey: FALVOFNWSTYSMS-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1007720
FYIcenter.com

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    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  4  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  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007720-3D
FYIcenter.com

 42 41  0     1  0  0  0  0  0999 V2000
   -5.3211    0.0236   -0.4144 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.6224   -0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224   -1.5584   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -1.9945    1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    0.2656   -1.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    0.8086    0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    1.5993    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    2.4142   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    0.1492   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.6225    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.1942    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160    0.5217   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -0.2593   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    0.0877    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -0.9906    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    0.0472    0.2658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7162   -0.7114   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5228    0.7665   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -1.2013    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    1.4709    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -0.0624   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    1.2266   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036   -1.7000    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -0.3985    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430    0.0572    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -1.2784    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0023    0.2986   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949    1.6063   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    0.8226   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -0.4972   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3853    0.3311    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698   -0.9991    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -0.7173    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -2.0742    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757   -0.4193    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.6009   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830   -0.0826   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5415    0.5147   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    0.4435   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572    1.8551   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720   -1.8188    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    2.5231    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 41  1  0  0  0  0
  4 19  2  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 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 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
$$$$

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2024-03-23, 185👍, 0💬