ContaminantDB: Showing structure for CHEM006655: 4-METHYL-2-(METHYLTHIOMETHYL)-2-PENTENAL

71587152
  -OEChem-10091916083D

24 23  0     0  0  0  0  0  0999 V2000
    2.5107   -0.8468   -0.7391 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    2.5619    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -0.2007    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -0.5750    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -0.5140   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -0.9544    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.2135    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -0.1388    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    1.5925   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -1.1382    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    0.8647    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -1.5925    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -2.0394    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.7292    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -0.6661    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644   -1.5847   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.0252   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -0.2280   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.7381    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -0.8792    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    1.7244   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -1.5798   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -1.8308    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -0.1964    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  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 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71587152

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
15
20
51
11
37
21
27
31
22
19
23
48
8
44
49
28
7
34
33
25
32
2
38
29
41
3
45
26
36
18
35
47
24
13
5
10
12
43
4
39
42
14
50
9
40
16
30
17
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
10 0.23
12 0.15
2 -0.57
21 0.06
3 0.14
4 -0.29
7 -0.12
8 0.37
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0444555000000001

> <PUBCHEM_MMFF94_ENERGY>
14.8917

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17833836349376499092
12932741 1 17750220569217135367
12932764 1 17274828012075490009
14325111 11 9655574097851405354
14577589 140 17846500283918604951
20281407 28 18059290972676504478
20339313 130 18341624744876665520
20361792 2 18341610416892263286
20653085 51 14635164390697817902
20711985 327 18131631201157966828
20711985 344 18122051023074795376
20871998 184 18057045713897291324
20871998 22 18271539597585001462
21061003 4 18408329890767752931
23402539 116 18335699391469602742
81228 2 18194967331525844504

> <PUBCHEM_SHAPE_MULTIPOLES>
203.78
5.73
1.72
1.05
2.56
1.52
-0.25
-3.6
-0.06
0.42
0.01
-0.59
-0.25
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.406

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006655: 4-METHYL-2-(METHYLTHIOMETHYL)-2-PENTENAL

Structure for CHEM006655: 4-METHYL-2-(METHYLTHIOMETHYL)-2-PENTENAL