ContaminantDB: Showing structure for CHEM004551: 2,3,-Dihydro-5,6-dimethyl-1,4-dithiin 1,1,4,4-tetraoxide

41385
  -OEChem-10091907443D

22 22  0     0  0  0  0  0  0999 V2000
   -1.6633    0.4469   -0.0213 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    0.4465    0.0205 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    0.3400    1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.6787   -1.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.3412   -1.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    0.6749    1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    1.7948    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    1.7967   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -0.9937    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -0.9937   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -2.2660   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -2.2662    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    1.7154    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    2.7096    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    1.7228   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    2.7106   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -2.1229   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   -2.5658    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -3.0943   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -3.0935    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -2.1226    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -2.5675   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41385

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.21
10 -0.16
11 0.14
12 0.14
2 1.21
3 -0.65
4 -0.65
5 -0.65
6 -0.65
7 0.11
8 0.11
9 -0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 1 2 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0000A1A900000001

> <PUBCHEM_MMFF94_ENERGY>
17.8367

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18191866944726414287
12423570 1 16313845215966897559
12524768 44 18342174414817899575
14614273 12 18189885581860347095
15310529 11 16805322218746041821
16945 1 18410853265400107397
18185500 45 18410574006626294124
20511035 2 17906162962811587645
21040471 1 18410571764721989360
21922407 69 15647618989651458304
22802520 49 18129685057197904622
23235685 24 18410864256221502308
23552423 10 18192155003951123878
23559900 14 18271537459735605004
241688 4 17904200321755527704
2748010 2 18120374259252372357
5084963 1 17913505798009869370
5255222 1 18410578387492942533
528862 383 18263376814670224051
528886 8 18339375135691570824
66348 1 18267023864479613486

> <PUBCHEM_SHAPE_MULTIPOLES>
231.18
3.19
2.38
1.02
0
0.98
0
-0.18
0
0
0
0
-0.27
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.241

> <PUBCHEM_SHAPE_VOLUME>
141.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004551: 2,3,-Dihydro-5,6-dimethyl-1,4-dithiin 1,1,4,4-tetraoxide

Structure for CHEM004551: 2,3,-Dihydro-5,6-dimethyl-1,4-dithiin 1,1,4,4-tetraoxide