ContaminantDB: Showing structure for CHEM006714: METHYL PHENYL SULFIDE

6885
  -OEChem-09042104383D

16 17  0     0  0  0  0  0  0999 V2000
   -2.0542    0.8315    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.4686   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261    0.9075   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    1.7827   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -0.4692    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.1994    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    2.3969    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    2.3956   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    2.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -2.4973    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    0.4315    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.9357    0.0002 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  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6885

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
3 -0.14
4 0.09
5 0.42
6 -0.15
7 0.63
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001AE500000001

> <PUBCHEM_MMFF94_ENERGY>
24.1985

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.314

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339912818267922570
12423570 1 8467145497366028030
12897270 3 18410572911472956814
14128692 85 18411989061212098638
16945 1 18266459815072612644
18185500 45 18337108939057806122
19973954 147 18410857633571621588
21040471 1 18050286964323852064
23552423 10 18260833691503994070
241688 4 18408604747010001880
2748010 2 18410854386418025452
29004967 10 18336830899970484434
369184 2 18188206503129601192
5084963 1 18272937154215234826
528886 8 18411132528478995896

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.14
1.81
0.6
0.12
0.1
0
-0.44
0
-0.27
0
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.922

> <PUBCHEM_SHAPE_VOLUME>
107.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006714: METHYL PHENYL SULFIDE

Structure for CHEM006714: METHYL PHENYL SULFIDE