ContaminantDB: Showing structure for CHEM008927: 3-Amino-4-octanol

55284966
  -OEChem-10091916513D

29 28  0     1  0  0  0  0  0999 V2000
    0.2661   -1.6823    1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -1.3853   -1.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -0.3824    0.5954 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0073   -0.4217   -0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5251    0.0661   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    0.0311    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    0.9703   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.4257   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    2.0068    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181    0.3718    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    0.2791    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -0.7812    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    1.0802   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -0.6001   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    0.7054    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -0.9761    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    0.8843   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    1.3393   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -0.2395   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    1.4412   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.3103   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -1.4585   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    2.2766    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    1.6409    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    2.9233    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -1.9312    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693    1.0525    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432   -0.6399    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926    0.6642   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55284966

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
228
19
191
97
282
222
287
217
37
175
257
15
262
243
88
231
230
146
252
115
156
296
288
126
150
259
103
238
251
273
293
264
184
225
74
291
71
242
290
4
129
261
123
236
253
85
137
223
254
271
277
180
213
159
250
35
226
292
152
104
265
16
197
9
139
110
263
248
87
128
100
192
258
247
183
220
96
124
206
167
266
227
239
201
39
245
212
154
297
31
241
190
131
94
221
240
13
185
200
1
92
135
279
205
127
164
120
237
274
207
224
125
30
65
157
102
249
134
210
232
113
61
173
117
86
218
202
204
41
269
268
256
118
208
235
195
112
275
260
267
176
44
76
196
280
130
122
198
144
54
89
214
211
29
283
55
194
2
47
219
153
148
174
182
163
294
170
155
109
69
295
138
64
169
95
177
172
42
80
133
43
286
179
6
215
26
276
272
145
229
107
233
161
73
285
40
11
141
45
199
289
234
32
171
189
209
216
203
270
21
49
158
255
281
121
58
5
24
188
20
82
160
168
147
17
142
162
186
151
278
105
38
284
14
25
66
51
48
140
244
36
81
111
75
70
181
27
28
99
149
143
56
63
7
18
72
187
52
62
101
116
79
193
68
12
136
108
178
106
33
246
91
90
50
34
84
57
8
98
60
165
93
78
166
132
53
46
67
83
59
23
10
119
22
114
77

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.99
21 0.36
22 0.36
26 0.4
3 0.28
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 cation
1 2 donor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
034B94E600000003

> <PUBCHEM_MMFF94_ENERGY>
2.4239

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16805327703883216621
12932764 1 18114457864962076559
14325111 11 18334294284069993965
14390081 3 18187079546924762205
170605 34 18410851092236235505
177051 138 8430315749344985773
18186145 218 18261675887652106525
18342897 55 18334564764062516775
20606313 2 18412824689938769772
20820808 20 17846213422994896056
230 275 17894625950557603084
3248919 1 18060414699271704147

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
6.16
1.55
0.96
6.96
0.14
0
2.23
0.67
-1.57
-0.22
-0.26
-0.21
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.787

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008927: 3-Amino-4-octanol

Structure for CHEM008927: 3-Amino-4-octanol