ContaminantDB: Showing structure for CHEM026674: Methyl methanethiosulfonate

18064
  -OEChem-09042104053D

12 11  0     0  0  0  0  0  0999 V2000
    0.5583   -0.1459   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    1.0522    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -0.8606   -1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -0.8614    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.9862    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -0.1705   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    0.4049    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    1.6040   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    1.6036    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -0.8002    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.7999   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.3393    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18064

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.31
2 -0.35
3 -0.65
4 -0.65
5 0.11
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000469000000001

> <PUBCHEM_MMFF94_ENERGY>
2.4266

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17916301812976565653
20096714 4 18411978083170467696
24536 1 17915169118690053345
29004967 10 17775293737465594153
5943 1 11196837268322844678

> <PUBCHEM_SHAPE_MULTIPOLES>
119.44
2.75
1.19
1.01
1.26
0.16
0
0.47
0
-0.16
0
-0.23
-0.34
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
186.751

> <PUBCHEM_SHAPE_VOLUME>
87.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026674: Methyl methanethiosulfonate

Structure for CHEM026674: Methyl methanethiosulfonate