Showing structure for FDB019964 ((Z)-2-Undecenal)

6431019
  -OEChem-12282200083D

32 31  0     0  0  0  0  0  0999 V2000
    6.0417   -1.1721    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    0.5260    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.4204   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.1982   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    0.2488    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    0.7939    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736   -0.7467    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.0681   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163   -0.0346   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.0414   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    0.6660   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -0.7722    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.1286    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.2245   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -1.0384   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -1.1102    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.8005   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -0.8891    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    0.8966    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    0.9009   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    1.4147    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    1.4699   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   -1.3544    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3897   -1.4310   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.5567   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.5781    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9058    0.5527   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6326   -0.7634   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436    0.6397    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    2.1056   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639    1.3860    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -1.4918   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431019

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
24
146
254
35
100
206
96
207
12
251
75
219
31
245
119
77
5
196
70
68
115
34
27
52
210
252
230
29
242
173
167
193
185
226
165
256
194
55
129
65
50
156
168
9
48
159
222
7
160
6
239
227
8
30
13
198
172
214
81
15
21
244
135
134
229
38
85
22
202
90
126
141
221
144
79
3
121
66
60
58
41
188
192
42
238
102
23
130
39
199
137
117
218
69
106
204
154
57
53
122
17
49
73
45
40
176
113
248
114
120
224
213
145
169
2
76
63
56
234
47
97
177
200
131
64
61
105
216
249
44
142
189
253
136
247
228
205
16
128
195
215
67
72
174
178
191
36
116
139
99
233
25
10
211
223
54
152
80
237
91
19
94
93
118
28
217
87
180
243
179
43
88
197
78
212
18
170
108
111
250
83
26
183
92
231
86
51
140
241
187
148
11
149
109
153
240
151
104
82
246
155
163
20
14
225
4
190
89
161
32
107
182
147
110
132
98
95
166
112
101
125
236
203
33
46
59
123
220
71
175
143
208
184
164
138
103
201
235
84
255
150
74
181
133
127
62
162
232
209
171
157
124
186
158

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.29
11 -0.14
12 0.5
30 0.15
31 0.15
32 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0062212B00000001

> <PUBCHEM_MMFF94_ENERGY>
4.4595

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
117890 112 9943812187669558531
12714333 28 8142084260406126926
12815109 37 11240001157129709299
13533116 47 18060138722169812466
14123238 8 17275108344844113789
1420 363 17822014220266179323
14251718 22 8790886281164221405
14251764 18 18272934925464987240
14251764 46 17748825219988705825
14729087 3 13758082862163465643
15242439 84 17313105267238999041
17834072 33 18342455967177556247
17834072 8 17530966886412540914
17834076 25 13190337971869585473
187816 3 15791449331734376845
20621476 38 18341050731409886150
20621476 8 18186517671251222221
20645477 70 18409731738587662726
20767249 13 18131633391580751209
20767249 213 9295287244379564843
23218964 4 18411418410582743061
23402539 116 17917425445873899125
23557571 272 17385721353154372941
28498 318 18411135797392297879
42630746 31 17560807606389630206
42788 4 18410292523618928493
57483677 66 18409445907823140835
8209 1 18334857225259478893

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
17.09
1.02
0.61
8.18
0.04
0
4.11
-0.02
-1
0
0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.945

> <PUBCHEM_SHAPE_VOLUME>
154.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI