ContaminantDB: Showing structure for CHEM005409: 2,5-DIMETHYL-2,5-DIHYDROXY-1,4-DITHIANE

62105
  -OEChem-09042105293D

22 22  0     1  0  0  0  0  0999 V2000
    0.7309   -1.5871   -0.0895 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    1.5869    0.0903 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.3836    1.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.3834   -1.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.0107    0.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6120   -0.0107   -0.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8519   -1.1355    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    1.1352   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -0.1797   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    0.1799    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -0.9113    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -2.0515    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    2.0511   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.9020   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.9446   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -0.4513   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.7444   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.4467    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.9486    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -0.7428    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.5795    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    0.4074   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62105

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
9
10
8
3
5
4
7
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
2 -0.46
21 0.4
22 0.4
3 -0.68
4 -0.68
5 0.51
6 0.51
7 0.23
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
6 1 2 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000F29900000006

> <PUBCHEM_MMFF94_ENERGY>
20.9775

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18333736835975005899
12897270 3 18410294692076175270
12932764 1 17989201512614630885
15775835 57 17917717880831604435
16945 1 18334286574176436231
18185500 45 18413103970170971759
20201158 50 18187089446692517243
21040471 1 18409167718422370250
23235685 24 18334581239002994148
23552423 10 17898857846232532978
241688 4 17829613855247420840
24536 1 18335421295946111330
2748010 2 18120098543710618044
29004967 10 18261115157811661897
369184 2 16845572032503624049
5084963 1 18272376364361331432
528862 383 17824834574754967781
528886 8 18409176510262545226

> <PUBCHEM_SHAPE_MULTIPOLES>
201.76
3.75
1.52
1.07
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.278

> <PUBCHEM_SHAPE_VOLUME>
130.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005409: 2,5-DIMETHYL-2,5-DIHYDROXY-1,4-DITHIANE

Structure for CHEM005409: 2,5-DIMETHYL-2,5-DIHYDROXY-1,4-DITHIANE