ContaminantDB: Showing structure for CHEM004660: ALLYL METHYL TRISULFIDE

61926
  -OEChem-09042106103D

15 14  0     0  0  0  0  0  0999 V2000
   -0.1091    0.7032   -0.8018 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    1.1772    0.3511 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.6184    0.7668 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.4585    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.0976   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -1.0379    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -0.7802   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -0.3236    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    1.3873    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    0.8152   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -0.8182   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -1.7117   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    0.0500   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -1.2366   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -1.7842    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61926

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
15
49
24
30
14
65
16
62
7
56
23
17
42
21
25
61
53
38
11
44
6
28
32
4
39
41
26
45
67
34
13
9
54
52
5
18
36
64
35
47
46
55
66
51
19
27
50
59
48
31
37
33
40
20
63
58
22
29
8
10
3
57
43
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
10 0.15
14 0.15
15 0.15
3 -0.23
4 0.37
5 -0.29
6 -0.3
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 hydrophobe
1 7 hydrophobe
5 1 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000F1E600000001

> <PUBCHEM_MMFF94_ENERGY>
-12.4621

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10591758813766003226
12897270 3 15936699185628957132
12932764 1 17894904114293915481
14251710 61 18337116768994696611
14390081 3 9439407938603474721
177051 138 18202280342275673639
18342897 137 18410855498894079083
18342897 14 13901910003334841626
18342897 55 14418135136117545514
20211469 26 17989200443600330085
20651381 17 10447920659855082388
21293036 1 15213023760325009129
22485316 2 18335134259387717970

> <PUBCHEM_SHAPE_MULTIPOLES>
155.61
6.32
1.26
0.95
0.52
0.06
0.03
-2.94
0.4
-0.21
-0.03
-0.41
0.01
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
237.914

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004660: ALLYL METHYL TRISULFIDE

Structure for CHEM004660: ALLYL METHYL TRISULFIDE