ContaminantDB: Showing structure for CHEM017494: Demeton-S-methylsulphon

28213
  -OEChem-10091912363D

29 28  0     0  0  0  0  0  0999 V2000
   -3.0745   -0.0071    0.2197 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    0.4676   -1.1406 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    0.3714    0.1069 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -1.3714    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    1.1103    1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567    0.4871   -0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.1060    0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    1.4480    1.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    0.2698   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    0.0912   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    0.2220   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680   -0.1233   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.3928   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -2.2523   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091   -0.5070   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    1.2485   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    1.0800   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -0.6725   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -0.7432    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    0.9980    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052   -0.0589   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -1.1075    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184    0.6310    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -0.6060    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    1.1435    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996    0.5768   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.0781   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -2.5155   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -3.0831    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28213

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.09
10 0.11
11 0.23
13 0.28
14 0.28
2 -0.48
3 1.49
4 -0.65
5 -0.65
6 -0.55
7 -0.55
8 -0.7
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 acceptor
1 8 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00006E3500000001

> <PUBCHEM_MMFF94_ENERGY>
6.8871

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18413389847336336120
12500047 106 18334856155654639459
12815109 37 17167859777004428045
12932764 1 18201144508193923660
13081056 2 11743835863388516095
13533116 47 18341610374480972179
14123238 8 16660360394274690133
14251717 144 18336543828741525426
14251718 22 18259986002551678519
14252887 29 17530688688764869900
15375358 24 17167582691420925226
17834072 33 18413385453801069999
17834072 8 16298378077115060239
17834076 25 18260546736291464645
20279233 1 16805609156999917075
20645477 56 17821725048998393645
20645477 70 18114175281446486126
22485316 2 17821446863307189951
23402539 116 16660640791335857132
23557571 272 15068892036899559334
23559900 14 18338792424799550545
300161 21 18261105283797821525
3545911 37 18334296487298637015
58051976 378 18113902658686944998

> <PUBCHEM_SHAPE_MULTIPOLES>
270.32
12.06
1.41
1.08
4.23
0.85
0.03
0.04
-0.3
-1.29
0.21
0.11
-0.24
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.406

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017494: Demeton-S-methylsulphon

Structure for CHEM017494: Demeton-S-methylsulphon