ContaminantDB: Showing structure for CHEM006789: 3-(METHYLTHIO)PROPYL ACETATE

85519
  -OEChem-09042104003D

21 20  0     0  0  0  0  0  0999 V2000
   -3.6044    0.7437    0.0080 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    0.5103   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.3412    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.5409   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -0.3300   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.3084    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -0.1299   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -0.5616   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    0.8762   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    1.2101    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    1.1907   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.9630    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -0.9686   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.9380    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -0.9586   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -0.1078   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629   -1.1918    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505   -1.1748   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.4983    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    1.4917   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.3551   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85519

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
2 -0.43
3 -0.57
5 0.28
6 0.23
7 0.66
8 0.23
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 8 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>
00014E0F00000001

> <PUBCHEM_MMFF94_ENERGY>
9.0201

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411700989039085581
11987891 38 18411983555264809879
12932764 1 17131538483985586505
14123238 8 18410011057068537717
14325111 11 18410855442958842113
17834076 25 18260268568597892340
190213 19 17530969081399187885
20279233 1 17749114391378123114
20645477 70 18339643339262022246
20719005 15 18410575093437649313
22485316 2 18409445890996485103
23402539 116 12468631764097680283
449060 50 18409449223495617436

> <PUBCHEM_SHAPE_MULTIPOLES>
177.33
9.21
1.04
0.61
3.92
0.08
0
0.08
-0.02
-0.33
0
0.09
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.737

> <PUBCHEM_SHAPE_VOLUME>
119.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006789: 3-(METHYLTHIO)PROPYL ACETATE

Structure for CHEM006789: 3-(METHYLTHIO)PROPYL ACETATE