Showing structure for FDB011043 (Butyl isopropyl disulfide)

525403
  -OEChem-09042105073D

25 24  0     0  0  0  0  0  0999 V2000
   -0.3691   -1.6422    0.4551 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    0.1418    1.0221 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -0.1982    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    0.2516   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.0737   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    0.4319   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112    1.0323    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -0.7142   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    1.7707   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    0.7045    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -0.7531    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -0.6234   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.8743   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.5407   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.9648   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.4838   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    1.3466   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    0.4203    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    1.9290    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -0.4911   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -1.6606   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -0.8677    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    1.9716   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    2.5966   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    1.7888    0.8225 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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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  9  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
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
525403

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
119
86
82
38
94
115
47
118
95
117
66
34
107
98
116
69
50
103
25
75
41
48
101
110
109
64
68
99
96
61
113
73
46
104
77
33
114
79
36
8
102
53
65
93
3
88
20
51
13
112
52
55
31
72
45
54
49
84
19
22
92
32
18
83
67
76
24
16
97
6
81
27
74
2
4
78
58
100
44
12
80
71
57
60
105
87
89
28
23
11
85
59
30
9
43
7
37
70
108
21
42
26
56
90
40
63
29
91
35
14
111
10
106
15
5
17
62
39

> <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
3 1 2 6 hydrophobe
3 3 4 5 hydrophobe
3 6 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0008045B00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.1624

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18187652396477068620
10149128 76 18336830801244349690
12006461 19 9439105564210809509
12162725 195 18113340829366728876
12897270 3 17274819121382430299
14251710 61 10231455446261285789
14325111 11 18409730634026609110
14390081 3 18334860467996691083
14577589 140 11746932105422732195
15775835 57 18409450245750399445
170605 34 18410293584154298638
17834069 15 8358260354161300427
18186145 218 18130799918885769838
18342897 69 10807665454073265414
18342897 96 18341327812645056903
19422 9 10015572934942499298
20211469 26 8358249320548676793
20281407 28 9727638297628155806
20651381 17 17312821580570519019
20653085 51 18266187136400102763
20711983 138 9439399129699618279
20871999 31 17274527807168271589
21028194 46 18413394241351656254
21293036 1 17775004621858173434
22485316 2 10231756673755141054
23402539 116 18188483687766753807
305870 269 17968373429585254323
449060 23 11240003347452292968
528716 315 17275105020359981241

> <PUBCHEM_SHAPE_MULTIPOLES>
192.91
7.25
1.64
0.9
4.08
0.04
0.11
3.4
-0.83
-0.76
0.03
-0.06
-0.05
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.168

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI