ContaminantDB: Showing structure for CHEM011825: Ethene, 1,1'-[methylenebis(sulfonyl)]bis-

76764
  -OEChem-10091910173D

19 18  0     0  0  0  0  0  0999 V2000
   -1.4945    0.2099   -0.0012 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.2100   -0.0012 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    0.9355    1.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    0.9123   -1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.9352    1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    0.9128   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.7599    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -1.0298    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.0298    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -0.6480    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.6482    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.3718    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.3897   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.0759    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -2.0759    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -1.3922    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    0.3958   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697   -1.3925    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    0.3955   -0.0056 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  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76764

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
11
14
6
9
10
2
12
18
3
4
13
15
5
16
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.21
10 -0.3
11 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 1.21
3 -0.65
4 -0.65
5 -0.65
6 -0.65
7 0.21
8 -0.17
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00012BDC00000001

> <PUBCHEM_MMFF94_ENERGY>
7.001

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17458341961718105843
12932764 1 18338501002245993966
14993402 34 17821451261612397806
177051 138 18413388765205271143
18186145 218 16009021830868114615
18342897 14 17775569732090448050
18342897 69 18202560678975514875
20201158 50 18413672404745447563
20211469 26 18412543219541700631
20645464 45 11023825093534304359
20711985 344 16733535014532444221
21119208 17 17894908534015723215
21293036 1 14851606582998395651
23402539 116 17060047130014729917
5084963 1 18334013890997890954
57812782 119 18410567392376859650

> <PUBCHEM_SHAPE_MULTIPOLES>
210.6
6.32
1.18
1.04
0
0.01
0
2.22
0
0
0
0
-0.42
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
379.739

> <PUBCHEM_SHAPE_VOLUME>
134.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011825: Ethene, 1,1'-[methylenebis(sulfonyl)]bis-

Structure for CHEM011825: Ethene, 1,1'-[methylenebis(sulfonyl)]bis-