ContaminantDB: Showing structure for CHEM026201: 6-Mercapto-hexan-1-ol

560126
  -OEChem-10091922283D

22 21  0     0  0  0  0  0  0999 V2000
    4.6303    0.3798   -0.0218 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -0.2593   -0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -0.4899    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    0.4228    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    0.3248    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -0.3427   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -0.5925   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.5571    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -1.1245    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -1.1557   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.0812    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    1.0711   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    0.9740    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.9746   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -0.9931   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -1.0193    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -1.2377    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.2332   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    1.2267   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    1.1634    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    0.9870    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.7674   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  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  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>
560126

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.68
21 0.18
22 0.4
7 0.23
8 0.28

> <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>
00088BFE00000001

> <PUBCHEM_MMFF94_ENERGY>
1.7855

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408323285102601256
12932764 1 15697423439222047684
14123238 8 18408603673352359300
14325111 11 18410575063388786954
17834076 25 17561366184034305216
18342897 14 18202003217874110624
190213 19 15864074256096158074
20645477 70 18271247106392061062
20719005 15 18410856564240711970
21293036 1 18343021094879837128
22485316 2 18187079550855784642
23402539 116 13190334699495071595
42788 4 18410573985177922349

> <PUBCHEM_SHAPE_MULTIPOLES>
162.62
9.03
0.81
0.62
0.4
0.01
0
0.61
-0.09
0.13
0
0.1
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.481

> <PUBCHEM_SHAPE_VOLUME>
111.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026201: 6-Mercapto-hexan-1-ol

Structure for CHEM026201: 6-Mercapto-hexan-1-ol