ContaminantDB: Showing structure for CHEM008250: Fenthion-sulfone

19578
  -OEChem-10091916383D

33 33  0     0  0  0  0  0  0999 V2000
   -3.8562   -0.5637    0.0178 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.5344    2.1572 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.1250    0.2530 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    0.7347   -0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    0.2370   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -2.0128    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    0.7617   -0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -1.3812   -0.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -0.1533   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    1.1742   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -1.1824   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.4725   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    0.4416   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.8840   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    2.2992   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.0073    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    2.1125    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -2.3893   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -2.2255   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    2.5021   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -1.7100   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    3.2587   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985    2.2569   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    2.3787    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609    1.0699    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -0.4791    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.3354    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066    2.5379   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    2.1678    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    2.6878   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -2.9697   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -3.0556    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -1.9424   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19578

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.2
10 -0.14
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.14
16 0.11
17 0.28
18 0.28
19 0.15
2 -0.68
20 0.15
21 0.15
3 1.49
4 -0.35
5 -0.65
6 -0.65
7 -0.55
8 -0.55
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 acceptor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00004C7A00000002

> <PUBCHEM_MMFF94_ENERGY>
37.8647

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.241

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059850718151488328
11132069 177 18412539912401013011
11405975 8 18269838605820432968
11552529 35 17559674134571709599
12032990 46 18409172095199747287
12507560 40 18411981330445195052
12932764 1 17132102555336876924
13296908 3 18339640049332280550
13533116 47 17561366149933634063
13675066 3 18186805794077489325
13955234 65 18343582950218173474
14252887 29 18334300885461108328
14289901 80 18273209794349382440
15196674 1 18410856538217720285
15209294 21 17703521999835606153
15239154 128 10447922888763929811
15536298 74 18411419492830144702
16945 1 18410862057910156541
1813 80 17676214597435224863
18186145 218 17822291232618966580
20281475 54 18272652367745035271
20510252 161 18341895173287577505
20645477 70 18409442570786584862
23402539 116 18336819888011889357
23559900 14 18269550547012103438
2748010 2 18122913023517186589
312423 11 18041286465539839760
3286 77 17275095103069680178
4214541 1 18339361860016347732
474 4 17314234539402518772
5104073 3 18410294666475398064
5374978 207 18335977623202562632
633830 44 18335697191839523455
7364860 26 18413388740105114164
77779 3 18412266112377821084
90127 26 18260270715744008161
9709674 26 18335707164980665186

> <PUBCHEM_SHAPE_MULTIPOLES>
352.63
10.14
2.19
1.19
1.03
0.19
0.82
-1.02
0.79
1.09
-0.37
0.31
-0.26
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.605

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008250: Fenthion-sulfone

Structure for CHEM008250: Fenthion-sulfone