Cannabis Compound Database: Showing structure for CDB000265 ((S)-3-Octanol)

445789
  -OEChem-12282219473D

27 26  0     1  0  0  0  0  0999 V2000
    2.6985   -1.4471    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -0.8211    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.1699   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -0.4061   -0.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1207   -0.3528    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.8947    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    0.6095   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    1.2707   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.0824    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -0.9742    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389   -1.8044   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    0.3382   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    1.1365    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -0.2818   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.5466    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -1.3145   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    0.7841    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    1.7216    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    1.5654    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    0.8181   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    1.3799   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.2245    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    0.5179    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069    0.8095   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -0.1036    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490   -0.8541   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.2513   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  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
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445789

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
56
63
24
5
35
60
26
38
64
8
43
58
18
7
13
62
30
51
10
46
65
4
42
57
47
36
27
3
21
61
12
33
14
32
44
2
59
34
29
55
53
37
11
19
50
15
31
54
6
28
20
40
45
23
25
52
48
16
41
9
17
39
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 8 hydrophobe
1 9 hydrophobe
4 2 3 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006CD5D00000001

> <PUBCHEM_MMFF94_ENERGY>
1.4403

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408886243846482197
12932764 1 17676760990194949359
14325111 11 18410855460465862879
14390081 3 18409446981733548973
15775835 57 18272651280938909428
170605 34 18335700559257322778
190213 19 12319732570938303347
20606313 2 18411980273493077312
20645477 70 18342176626810680655
20711983 171 17131280060478382865
21119208 17 16343990229538693060
21293036 1 15913330220915428257
23402655 69 18201434757973533613
3248919 1 17203333286386773495
449060 50 18334579078919495373
449060 62 18413110580173418268

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.96
1.21
0.65
5.35
0.09
0
-2.07
0.22
-1.17
0.02
0.01
-0.03
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.241

> <PUBCHEM_SHAPE_VOLUME>
118.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000265 ((S)-3-Octanol)

Structure for CDB000265 ((S)-3-Octanol)