Showing structure for FDB008045 (Dipropyl disulfide)

12377
  -OEChem-09042103453D

22 21  0     0  0  0  0  0  0999 V2000
    0.8590    1.2910    0.5615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.2846   -0.5634 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -0.1318    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.1344   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    0.0316   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    0.0341    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -1.1882   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   -1.1869    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    0.8178    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -0.4263    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    0.8147   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -0.4355   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    0.3342   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -0.9213   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    0.3418    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -0.9193    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9140   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -1.2939    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -2.1624   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -0.9064    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -1.2963   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -2.1609    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  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
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12377

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
5 0.23
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
1 8 hydrophobe
3 1 3 5 hydrophobe
3 2 4 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>
0000305900000001

> <PUBCHEM_MMFF94_ENERGY>
-6.0712

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9295288365123559399
14251710 61 18410578387493221859
14252887 29 17704077274561188782
14390081 3 8862946086693685789
177051 138 18411419501340951462
18342897 55 12107787423406601992
20201158 50 18409167696947689666
20211469 26 18273210885344857221
20281407 28 18408885122485569072
20605781 2 9367351431530201083
20671657 53 17822011999588999340
20711978 1 18408323306409184924
20724930 31 18411981373368279832
21119208 17 15647052663822236675
21293036 1 14996004345525588756
22485316 2 18410569591399952804
23500284 214 10087638225719979981

> <PUBCHEM_SHAPE_MULTIPOLES>
172.34
8.04
1.45
0.81
0.01
0.14
0
-5.08
0
0
0
0
0.1
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.153

> <PUBCHEM_SHAPE_VOLUME>
121.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI