ContaminantDB: Showing structure for CHEM025750: 4-Oxo-nonan-1-al

156288
  -OEChem-09042106233D

27 26  0     0  0  0  0  0  0999 V2000
    0.6098    1.6937    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335   -1.3652   -0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    0.3600   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -0.5599   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.4170    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    0.2454   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    0.4663    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -0.2743    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -0.6607   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.6517   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -0.1401   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.9653   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    1.0638    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -1.2482   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -1.1710    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.0092    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.1019   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374    0.9446    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.8429   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589   -0.8612    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -0.9719   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232   -1.3531   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -0.0643   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345   -1.2478    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    1.2579   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    1.3301    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    0.4546   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  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  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156288

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
15
118
165
85
23
16
59
129
156
167
39
153
32
60
2
173
184
9
18
111
7
107
65
171
135
89
13
95
51
179
28
177
136
30
138
50
20
80
154
6
52
101
77
61
43
29
44
106
25
8
164
161
92
55
182
91
64
185
19
174
121
56
5
187
103
72
159
53
117
186
58
66
3
78
37
146
98
38
180
47
110
178
26
137
113
42
12
169
170
33
27
151
163
102
141
74
183
63
14
84
133
175
40
76
176
41
131
31
119
181
149
82
166
21
120
36
57
71
96
145
22
152
4
124
128
132
75
81
88
10
157
105
144
69
116
147
54
49
114
34
99
86
35
108
112
162
11
46
155
73
168
122
17
140
100
67
139
134
142
94
97
160
70
24
90
150
87
127
115
104
123
62
109
79
158
148
172
45
143
125
48
93
68
126
130

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.06
11 0.45
2 -0.57
27 0.06
5 0.06
7 0.45
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
4 3 4 5 6 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>
6

> <PUBCHEM_CONFORMER_ID>
0002628000000001

> <PUBCHEM_MMFF94_ENERGY>
2.1294

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11671783775566967093
114248 4 16443066105594124654
12032990 46 18409731750939561188
13690532 89 18412545414000788123
14123238 8 17988644107754100149
14252887 29 17917721175372447910
15242439 84 17822007627670734371
17834072 33 18341332287837410021
17834076 25 17676207983348988878
20645477 70 18410293584370725974
20719005 15 18410855460144005543
20767249 13 18131350808497203495
21119208 17 16153429449791402822
22485316 2 18413105086957563558
23402539 116 17274818048294844469
42 15 18131071536965225223
42788 4 18410575088979164717
522135 26 18334576854400547684
57483677 66 18409445899465438211

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
11.54
1.1
0.6
5.17
0.13
0
-3.32
0.3
-0.6
0
0.04
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.789

> <PUBCHEM_SHAPE_VOLUME>
135.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025750: 4-Oxo-nonan-1-al

Structure for CHEM025750: 4-Oxo-nonan-1-al