ContaminantDB: Showing structure for CHEM006654: 5-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL

21999737
  -OEChem-10091916083D

27 26  0     0  0  0  0  0  0999 V2000
    3.0547   -0.7844   -0.5496 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    2.3450   -0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.2342   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    0.5553    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -1.6892    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    0.3794   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    0.0010    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.4075    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -0.1049    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    1.5228   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.3983   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.2277   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.5213    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    1.6198    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -1.7556    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -2.2470   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -2.2037    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    0.3837    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    1.4133   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -0.1830   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -0.8005    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.8625    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    0.7196    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    1.5912   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -2.9858   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -2.2880   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -2.9411    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21999737

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
50
87
10
66
121
96
108
47
97
59
69
123
106
120
105
124
58
45
113
3
118
93
101
51
83
119
126
100
85
27
92
112
99
65
122
82
104
98
115
109
111
9
42
86
37
94
36
41
78
40
52
90
53
38
34
116
26
57
88
117
6
81
22
15
13
35
102
32
67
7
30
107
73
75
70
2
11
39
25
63
8
114
44
60
43
89
110
5
91
64
12
46
125
14
61
31
24
21
28
16
19
56
62
79
18
84
103
71
20
29
76
23
74
33
80
48
55
77
68
4
95
49
54
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
10 0.5
11 0.23
2 -0.57
21 0.15
24 0.06
4 0.14
7 -0.29
8 -0.12
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
014FB07900000001

> <PUBCHEM_MMFF94_ENERGY>
15.5204

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 12967123934793127451
10922523 26 18410846655877747805
11769659 78 17774153496647320726
12932764 1 17313093173038250945
13549 16 18265608784830893757
14128692 85 18272660047193877426
14350558 41 18202563998937534555
15477762 27 18411417323455052167
15757776 16 18341328886492837086
15775835 57 17168136832523217843
18186145 218 18040707083183981737
18522851 268 18263635333215737735
20201158 50 18342454820321555095
20645477 70 18264201577620253287
20653085 51 18113616798738795417
20711985 344 17830175701716020024
21524375 3 17466790806603407412
22802520 49 18114188570291201041
23552423 10 18411984697435869459
3248919 1 18341607161665651625
58734985 102 18410304600993196516
7364860 26 18341611589539959632
8030462 33 17846504767838081849
81228 2 17973166132404869504
93112 12 18335417989216893503
9939556 21 18408881871590919341

> <PUBCHEM_SHAPE_MULTIPOLES>
224.36
5.58
2.1
1.04
2.61
0.23
0.11
1.88
-1.4
-1.24
-0.6
-0.07
-0.09
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.346

> <PUBCHEM_SHAPE_VOLUME>
146.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006654: 5-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL

Structure for CHEM006654: 5-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL