ContaminantDB: Showing structure for CHEM005295: 9-DECEN-2-ONE

118782
  -OEChem-10091915253D

29 28  0     0  0  0  0  0  0999 V2000
    4.0834   -1.2976    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    0.5048   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341   -0.4368   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -0.2690   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    0.3439   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.6728   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -0.5531   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -0.0703    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    0.2151   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    0.7849    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    0.1054    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    1.0783   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    1.2263    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.0250    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -1.1445   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -0.8626    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -0.9793   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    0.9569   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    1.0405    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    1.2703   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    1.3514    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -1.2196    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -1.1978   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    0.8887   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    1.3908   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    1.4286    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    0.1473    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432    0.6842    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7136   -0.5569    1.5389 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 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  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118782

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
133
116
75
103
31
16
139
118
42
3
134
66
74
105
19
11
60
123
92
12
22
14
53
61
13
47
40
122
127
124
63
39
78
45
137
2
96
104
57
52
69
102
115
65
138
120
86
70
10
49
110
55
5
85
30
140
7
41
99
114
33
125
50
51
24
44
135
94
59
130
4
37
87
97
128
68
48
27
71
90
82
79
32
73
89
84
23
28
26
95
98
9
80
113
117
121
72
106
8
17
101
46
132
58
136
56
91
107
126
131
81
20
21
6
18
67
109
93
54
15
100
62
35
38
129
88
111
83
25
34
36
108
77
76
112
64
29
119

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 -0.3
24 0.15
28 0.15
29 0.15
6 0.06
7 0.14
8 0.45
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001CFFE00000001

> <PUBCHEM_MMFF94_ENERGY>
2.6291

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 16877948268943291917
11401426 45 13902188184271881665
114248 4 16226046695305871501
12815109 37 18131350816907855001
14123238 8 17989487424429773405
1420 363 16950005829127708505
14251718 22 12829493657760720145
15242433 33 18342457058278831478
15242439 84 12463570694567993588
15501527 16 18340207393665545209
17834072 33 18342173414032218044
17834076 25 16559033791667037364
18342897 14 17918274263875047289
187816 3 13830133901522071759
20645477 70 18338516336023312158
20719005 15 18259984868511481245
20767249 13 8214145153010599653
22485316 2 18412541028776070350
23402539 116 16774072973614996757
366044 4 18407759248623142219
42 15 18409729551689504423
42788 4 18411981364483030493
522135 26 18411418406451299566

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
13.87
0.91
0.67
4.57
0.1
0.02
-0.83
1.8
-0.68
0.01
0.32
-0.02
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.735

> <PUBCHEM_SHAPE_VOLUME>
141.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005295: 9-DECEN-2-ONE

Structure for CHEM005295: 9-DECEN-2-ONE