Molecule FYI-1003837

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A

Molecule Summary:

ID: FYI-1003837
Names:
InChIKey: AGBQKNBQESQNJD-UHFFFAOYSA-N
SMILES: O=C(O)CCCCC1CCSS1

Received at FYIcenter.com on: 2023-07-31

Molecule ID: FYI-1003837 Edit

Molecule Structure InChIKey: AGBQKNBQESQNJD-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCCCC1CCSS1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003837
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.4211    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.2528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 O   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
  5  1  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  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003837-3D
FYIcenter.com

 26 26  0     1  0  0  0  0  0999 V2000
    2.5870   -1.3583   -0.3603 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -1.1509   -0.4692 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -0.8719    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    0.9806   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    0.2515    0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8858    0.7830   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    1.1796    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -0.1268    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    0.3883   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    0.4924    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.5299    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -0.0374   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    0.1111    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.7676    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    0.9477   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    2.1143    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.4622   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -1.1117   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.2916    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    1.3858    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    0.5158   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    1.0570   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.3854    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -0.5840    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -1.5359   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354   -0.5569   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1255👍, 0💬