ContaminantDB: Showing structure for CHEM024979: (3xi,5Z)-1,5-Octadien-3-ol

6428570
  -OEChem-09042103193D

23 22  0     1  0  0  0  0  0999 V2000
    1.6082   -1.6829    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    0.1830   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -0.2561    0.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9122   -0.2469   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    0.1796    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    0.6081    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    0.2332   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -0.0234   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    1.0055    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -0.2688   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.2717   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    0.0988    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -1.3158   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.9390    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.7508    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    1.6778    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.0701   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    0.8977   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942   -0.3177    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -0.8095   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -2.0124   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    1.3228   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979    1.3331    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  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  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428570

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
42
26
39
40
49
35
46
20
24
45
22
43
30
29
16
33
11
47
28
48
8
41
38
25
37
18
9
4
34
2
5
19
36
27
31
13
21
23
44
10
1
6
32
3
17
15
12
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
13 0.15
16 0.15
17 0.15
2 0.14
21 0.4
22 0.15
23 0.15
3 0.42
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0062179A00000007

> <PUBCHEM_MMFF94_ENERGY>
3.7919

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967535683497786764
11062470 55 17095522902892176797
12932764 1 13542176135402611845
14325111 11 18341615876090939487
14390081 3 18273216391466725808
170605 34 18202285805600518798
17834076 25 18114184133679661621
20279233 1 17167866352910607531
20645477 70 18263356997965953095
20828058 21 15913330195330279773
21119208 17 8718831981070816937
21293036 1 14979959189737542224
22485316 2 14201397213516954905
23402539 116 16225758649947193375
3248919 1 17240779353957068821
449060 50 18408608088504996973
581208 293 18187083948965579670

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.42
1.02
0.79
2.69
0.28
-0.02
-1.53
0.37
-0.68
0.12
0.14
-0.03
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.361

> <PUBCHEM_SHAPE_VOLUME>
114.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024979: (3xi,5Z)-1,5-Octadien-3-ol

Structure for CHEM024979: (3xi,5Z)-1,5-Octadien-3-ol