ContaminantDB: Showing structure for CHEM006960: 2-OCTANONE

8093
  -OEChem-09042103343D

25 24  0     0  0  0  0  0  0999 V2000
    2.8117    1.3465    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -0.5985   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    0.3189   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    0.2090   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -0.4829    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -0.6763   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    0.4273    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    0.1154    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -0.6593    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.2936   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -1.2023    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    0.9077   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    1.0286    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.8089   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    0.9190    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -1.0851    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056   -1.1774   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.2904    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -1.3426   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    1.0230   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346    1.1119    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -0.1667    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    0.0332    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -1.2721    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -1.2922   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8093

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
27
95
32
85
47
5
23
94
21
7
82
97
46
4
15
53
98
67
45
22
75
99
31
41
61
2
18
73
58
39
9
54
68
64
59
89
10
69
6
55
71
17
86
81
66
51
25
93
72
74
78
33
57
19
70
3
84
34
65
38
49
50
28
26
44
87
35
92
8
11
83
79
90
16
14
62
91
24
76
12
60
80
88
43
40
13
37
77
56
48
29
42
36
20
52
30
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
6 0.06
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001F9D00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1889

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411700989260540707
12932764 1 17168410645188575598
14123238 8 10591757684284322515
14325111 11 18410855486119648079
17834076 25 16226048877423512471
190213 19 17275388707113038903
20645477 70 18269836428383303479
20719005 15 18410575089390712291
21119208 17 18202283593344273159
21293036 1 12463569577829043159
23402539 116 17846771889171193837
42788 4 18410856551049861479

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
9.1
0.96
0.61
3.83
0.13
0
0.31
-0.21
-0.45
-0.01
0.03
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.919

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006960: 2-OCTANONE

Structure for CHEM006960: 2-OCTANONE