ContaminantDB: Showing structure for CHEM007345: PROPYL 2-METHYL-3-FURYL DISULFIDE

43579
  -OEChem-09042108103D

23 23  0     0  0  0  0  0  0999 V2000
   -1.5389    1.5017   -0.4313 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    0.9391   -1.5875 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -0.7500    0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    0.1226    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -0.0660   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    0.4552   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678   -1.1835    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -0.7665   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    1.2891    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -2.0462   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    0.5044    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    0.4834    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    0.8715    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -0.8094    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -0.4227   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -1.9503    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669   -1.0324    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -1.5603   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    2.3272    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -2.4078   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -1.9288   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -2.8169   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    0.6799    2.1346 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  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  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  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43579

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.18
11 -0.01
19 0.15
2 -0.05
23 0.15
3 -0.28
5 0.23
6 0.05
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 7 hydrophobe
4 1 2 4 5 hydrophobe
5 3 6 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000AA3B00000002

> <PUBCHEM_MMFF94_ENERGY>
-3.0488

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18130213861923900092
12932764 1 17775282746802831901
13294875 104 10663824018580938828
13764800 53 13686012155136422837
14252887 29 18334585658925236195
15775835 57 12391515278247322077
17357990 137 14979945965427736244
177051 138 18259988193190656283
18186145 218 8142088663227575453
20361792 2 16588028987444985821
20539784 86 17775001288794727216
20671657 53 12685081541262816010
20767249 442 13326854418375484721
21730867 7 18272654540882384011
230 275 12895073977048887109
251288 83 18337670931402267035
449060 23 17967819310358620593
93112 12 11458424643977733081
9882013 296 16988561364176224383

> <PUBCHEM_SHAPE_MULTIPOLES>
228.2
6.59
1.74
1.32
7.99
0.41
-0.16
2.44
2.8
-0.29
-0.4
-0.57
-0.12
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.604

> <PUBCHEM_SHAPE_VOLUME>
146.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007345: PROPYL 2-METHYL-3-FURYL DISULFIDE

Structure for CHEM007345: PROPYL 2-METHYL-3-FURYL DISULFIDE