ContaminantDB: Showing structure for CHEM020330: 6-Chlorohexan-1-ol

74828
  -OEChem-10091914483D

21 20  0     0  0  0  0  0  0999 V2000
    4.5925   -0.3604   -0.0265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    0.2572   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -0.4483    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    0.4720    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    0.3581    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.3313    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -0.5377   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    0.5904   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -1.0955    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.1013   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    1.1132    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    1.1318   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    1.0112    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    1.0270   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -0.9759    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -0.9883   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -1.1788    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -1.1715   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    1.2421    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    1.2156   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -0.3533   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74828

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
85
44
24
76
5
77
47
54
38
29
88
81
30
3
41
82
7
89
72
53
25
83
51
36
23
32
4
62
67
56
50
48
75
8
18
33
73
34
71
68
78
6
66
27
37
84
17
63
87
11
13
16
80
10
22
59
43
28
86
45
90
20
9
35
49
46
26
79
39
19
74
65
52
58
61
12
55
64
31
60
57
42
21
15
2
70
14
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.29
2 -0.68
21 0.4
7 0.28
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001244C00000001

> <PUBCHEM_MMFF94_ENERGY>
0.1275

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575097547993793
12932764 1 15502924341968309842
14123238 8 10592041358189284738
14325111 11 18410573998041647275
17834076 25 16081087073820653901
190213 19 16272212998106956070
20719005 15 18410575093321669738
22485316 2 18201997737764814134
23402539 116 17561357366450888773
42788 4 18410012139352829996
5460574 1 9223234043866372889

> <PUBCHEM_SHAPE_MULTIPOLES>
160.64
8.81
0.8
0.61
0.48
0
0
0.47
0.16
0.11
0
0.07
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.401

> <PUBCHEM_SHAPE_VOLUME>
109.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020330: 6-Chlorohexan-1-ol

Structure for CHEM020330: 6-Chlorohexan-1-ol