Molecule FYI-1012703

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A

Molecule Summary:

ID: FYI-1012703
Names:
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)C(C(=O)OC(C)C)=c1sccs1

Received at FYIcenter.com on: 2024-10-12

Molecule ID: FYI-1012703 Edit

Molecule Structure InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)OC(=O)C(C(=O)OC(C)C)=c1sccs1

Download SDF Download SVG Structure in 2D SDF:

FYI-1012703
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    9.6996    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    1.3314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    1.3314    0.0000 S   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  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  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012703-3D
FYIcenter.com

 34 34  0     0  0  0  0  0  0999 V2000
   -1.1968    2.6196   -0.7766 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    2.5448    0.7778 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.5714   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -0.4467    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -0.6846    1.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.6178   -1.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.7167    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -1.5423   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.3386    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -2.9662    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -1.7841   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -2.8399   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.5461    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -0.3700    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -0.3041   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    1.6789    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    4.1209   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    4.0873    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -1.6006    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -1.3985   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -3.8687    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -2.9880    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -3.0264   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -2.6368   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -0.8663   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.8652   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -3.7052   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -2.9026   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -2.9346    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -2.3588    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   -0.5951    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -1.6520    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    5.0544   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    4.9922    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
$$$$

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2024-11-05, 1367👍, 0💬