ContaminantDB: Showing structure for CHEM006791: 3-(METHYLTHIO)PROPYL HEXANOATE

46779102
  -OEChem-10091916153D

33 32  0     0  0  0  0  0  0999 V2000
   -5.8273    0.4635    0.6184 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.0713    0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.7676   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.3037   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.6692    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    0.3508    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -0.0221   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    0.1773    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -0.5931   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.7052    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489    0.9270    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081   -0.6022    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354    1.3348   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -0.7003   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -1.1641    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    1.0746    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    1.5156   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    1.1991   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.7173    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -0.4027   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -0.8837    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    1.0370   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    0.5893    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.0820   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.5524    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    1.2982    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    0.4129   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    1.7868   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306   -1.0422   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -1.4258    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151    1.9842   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460    0.6259   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551    1.9602   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46779102

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
10 0.28
12 0.23
13 0.23
2 -0.43
3 -0.57
6 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 13 hydrophobe
1 3 acceptor
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
02C9CADE00000001

> <PUBCHEM_MMFF94_ENERGY>
6.8953

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
117890 112 18040715848800769781
12091667 2 18113619002099027875
12714333 28 17846781805839119545
13288520 33 10087921874488179907
13533116 47 16845016715419738302
13740256 8 9871459929137245725
14123238 8 15051737486257410306
1420 363 8574712411933250688
14251718 22 13110960924910179741
14251764 46 15863789508792198457
14252887 29 12757143554648180753
14350574 20 11167935866679211467
14729087 3 18408036312362530080
15048467 5 18410293609697132177
15501527 16 18410293626876793441
15501527 24 16200432472340766938
15716309 27 10665230350024717881
17834072 33 14476953502408928825
17834072 8 17489869353764154152
17834076 25 16732702757265461529
187816 3 15841558483074475722
20281389 69 18260547822602030025
20621476 66 18408326600590708388
20645477 56 18333446539298940957
20645477 70 16773248284054296382
20767249 13 8358261436440246626
20767249 213 18342177777755965976
21130983 4 18334018315352477356
21150785 3 17275097345580627141
23035841 295 11386364850679432528
23402539 116 18201434804901377055
23402655 69 18060136510219203639
246663 6 12612747996346558936
300161 21 18410570686627422699
3014965 18 18340206268030725006
366044 4 18272654571358994982
42788 4 18408042922427461825
4463277 17 18260548935314960420
59345606 91 18409166601952289425
8209 1 18131071541265551776

> <PUBCHEM_SHAPE_MULTIPOLES>
259.64
17.41
1.17
0.75
3.61
0.1
0.03
-7.39
-0.17
-0.44
0.19
-0.65
-0.1
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.961

> <PUBCHEM_SHAPE_VOLUME>
170.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006791: 3-(METHYLTHIO)PROPYL HEXANOATE

Structure for CHEM006791: 3-(METHYLTHIO)PROPYL HEXANOATE