ContaminantDB: Showing structure for CHEM006912: 1-NONENE

31285
  -OEChem-10042217443D

27 26  0     0  0  0  0  0  0999 V2000
   -1.2350    0.4285    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.4849    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.3590   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    0.2575    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.5569   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -0.5983    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345   -0.2168   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    0.1914    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.2247   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    0.9182    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    1.2195   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -1.2741    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -0.9839   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -1.1365    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -0.8674   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.7222    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.0825   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    1.3450   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    1.0500    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -1.1078   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -1.3827    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -0.6941   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963    0.4570   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -0.9945    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    0.7530    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    0.8093   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.3246   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31285

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
25 0.15
26 0.15
27 0.15
6 0.14
8 -0.29
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
1 9 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>
1

> <PUBCHEM_CONFORMER_ID>
00007A3500000001

> <PUBCHEM_MMFF94_ENERGY>
-2.1667

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17240483602255767714
114248 4 18342457053740959073
14123238 8 17966969430677507015
17834072 33 18260548978164146919
17834076 25 17967533475947809070
18342897 14 13551189987308421999
20645477 70 18341614746631313014
20719005 15 18202001027414149298
20767249 213 16732987552547343204
20828058 21 17846498118943753825
20828058 44 8502366737454187129
21119208 17 17775284967110727148
21293036 1 18410855456044217128
22485316 2 14056719054070785777
23402539 116 10953738932735697923
366044 4 18409166618916368106
42 15 10735879469334992972
42788 4 16588023511139857661

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
11.03
0.77
0.7
1.16
0.01
-0.03
-0.58
-1.82
0.06
0.01
-0.23
-0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.714

> <PUBCHEM_SHAPE_VOLUME>
122.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006912: 1-NONENE

Structure for CHEM006912: 1-NONENE