ContaminantDB: Showing structure for CHEM006469: (S1)-METHOXY-3-HEPTANETHIOL

12009861
  -OEChem-09042104333D

28 27  0     1  0  0  0  0  0999 V2000
    0.0032   -1.9318    0.3172 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.6187    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -0.2143   -0.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2255    0.5542    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.0979   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.5223    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    0.6559    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074   -0.1477   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578   -0.0123   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    0.0529   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -0.2766   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    1.5725   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    0.6607    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -0.1171   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -1.1335    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    0.6451    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    1.5450   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    1.6889   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    0.6990    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -1.1617    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -0.1949   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051   -1.0357    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -0.0488   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033    0.5457    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -2.4236   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    0.6817    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    0.0238   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443   -0.9541    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12009861

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
8
70
75
89
20
66
38
96
88
16
83
98
91
35
94
19
68
9
105
104
36
79
110
3
84
93
10
5
80
24
92
82
71
100
37
27
57
13
81
52
18
59
73
49
95
31
62
85
12
90
46
61
56
54
2
101
58
103
63
64
7
76
72
42
48
15
106
51
65
30
39
60
69
4
86
29
28
50
78
47
45
25
33
43
97
23
40
107
74
44
109
6
77
26
21
34
22
102
17
14
99
11
55
32
41
108
67
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
10 0.28
2 -0.56
25 0.18
3 0.23
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00B7418500000001

> <PUBCHEM_MMFF94_ENERGY>
12.8436

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967254182756495117
11062470 55 14692852497236820268
114248 4 16200431377208541309
12346645 44 18341051813788493889
12932764 1 13901614170683243965
14123238 8 18412263938876481941
14325111 11 18410855442948325118
17834076 25 18410012139078588420
18342897 14 18410293609713014944
187816 3 17989490723022614232
20645477 70 17346325838941955030
20719005 15 18272652350375229492
21119208 17 16200432472330353684
23402539 116 18343858926766274653
23402655 69 18271237223840643669
366044 4 18409729568969892690
42788 4 18273215296049592181
81539 233 17895191065122112355

> <PUBCHEM_SHAPE_MULTIPOLES>
203.78
9.72
1.2
0.67
0.37
0.78
0
-2.11
0.2
0.01
-0.14
-0.05
0.03
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.345

> <PUBCHEM_SHAPE_VOLUME>
137.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006469: (S1)-METHOXY-3-HEPTANETHIOL

Structure for CHEM006469: (S1)-METHOXY-3-HEPTANETHIOL