ContaminantDB: Showing structure for CHEM004839: BENZYL METHYL SULFIDE

13016
  -OEChem-09042103363D

19 19  0     0  0  0  0  0  0999 V2000
    2.5159   -0.0001    0.8181 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    0.0001   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.0002   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.2080   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -1.2079   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    1.2079    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.2081    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.0001    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.0000   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -0.8786   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.8792   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    2.1564   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -2.1562   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    2.1485    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -2.1486    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -0.0002    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.8940   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.8936   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -0.0001    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13016

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.14
3 0.37
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000032D800000001

> <PUBCHEM_MMFF94_ENERGY>
19.9617

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342172301698978913
11062470 55 15357694184619350932
12932764 1 17603576422761432508
13024252 1 14707206604531555669
14325111 11 18411699851104711310
20645464 45 17917998264955193806
20653085 51 14979950376243007666
20871998 184 18200316640136195719
21040471 1 18266189322680718877
23402539 116 18272922830926531869
23552423 10 17754464769609482157
2748010 2 18049175367048268189
369184 2 18411693288025456963
6333449 129 18273493472665324055
75552 356 18408885156897938026

> <PUBCHEM_SHAPE_MULTIPOLES>
189.07
5.32
1.26
0.79
5.35
0
-0.04
0
-0.71
-0.87
0.01
0.25
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.239

> <PUBCHEM_SHAPE_VOLUME>
115.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004839: BENZYL METHYL SULFIDE

Structure for CHEM004839: BENZYL METHYL SULFIDE