ContaminantDB: Showing structure for CHEM011105: 5-Octen-2-one, 6-methyl-

5363290
  -OEChem-10101915573D

26 25  0     0  0  0  0  0  0999 V2000
   -3.2447    0.9671   -0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    0.7600   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    0.4316    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -0.4793   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.4201   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    0.0410   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.8157    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -0.1694    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -1.4427   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -1.3441    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    1.5514    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    1.1888   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -0.9226    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -1.2286   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    0.1096   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    0.2830   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    0.6374    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    1.7762    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.8976    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    0.0638    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -1.6896   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.7236    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -2.0562   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -1.0046    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -2.0681   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -1.8084    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  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
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 21  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5363290

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
47
29
65
33
52
15
13
18
35
50
34
46
59
64
39
55
45
9
32
66
62
22
48
51
54
24
25
56
14
12
42
37
26
58
31
40
16
2
8
11
44
38
10
68
4
36
21
30
5
43
28
41
17
53
23
1
49
6
19
57
61
63
67
20
7
27
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
15 0.15
2 0.14
3 -0.28
4 0.06
5 -0.29
6 0.14
7 0.14
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
1 9 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>
3

> <PUBCHEM_CONFORMER_ID>
0051D65A00000003

> <PUBCHEM_MMFF94_ENERGY>
6.7079

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9727636098325331871
12006461 19 18408325488289416562
124424 183 17989202599362916417
12897270 3 13406793332898479030
12932764 1 17774719869710652773
14325111 11 18408605876591467453
14390081 3 11312063149082338087
177051 138 18335139838518755847
17834069 15 18342458123261753391
18186145 218 14996293530242740284
18342897 14 17489872630876857688
18342897 55 14273747273679789086
190213 19 17822009826071549797
19422 9 18113625589951073540
20281407 28 18409451362637016774
21293036 1 14779556677394825014
22169311 14 18202283602250654057
22485316 2 18261108560910732726
23380061 451 18202004322150008938
42 15 18412831282808345739
449060 23 17603868879663505558
8030462 33 15213289820616712749

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
7.02
1.27
0.97
1.81
0.36
0.26
2.57
0.53
-0.03
0.1
-0.39
-0.22
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.918

> <PUBCHEM_SHAPE_VOLUME>
127.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011105: 5-Octen-2-one, 6-methyl-

Structure for CHEM011105: 5-Octen-2-one, 6-methyl-