ContaminantDB: Showing structure for CHEM044292: methyl [(dimethoxyphosphinothioyl)thio]acetate

69793
  -OEChem-10101915403D

23 22  0     0  0  0  0  0  0999 V2000
    0.1694    0.1707   -1.0855 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -0.0908   -1.3036 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.0180   -0.1620 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    1.1607    0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -1.2968    0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.1042    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    0.2757   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.0412    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    0.0690   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    2.5205    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -2.6145    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -0.0310    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.0295    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    0.7347    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    3.1465    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    2.7368   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    2.7519    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -2.6455   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -3.2573    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -2.9856    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    0.9565    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -0.1849    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -0.8171   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 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
M  END
> <PUBCHEM_COMPOUND_CID>
69793

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.48
10 0.28
11 0.28
12 0.28
2 -0.68
3 1.47
4 -0.55
5 -0.55
6 -0.43
7 -0.57
8 0.29
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000110A100000001

> <PUBCHEM_MMFF94_ENERGY>
10.5416

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18186243930777388430
12616999 72 17749118785214166694
12932764 1 18411130333966979287
13296908 3 17386283195206886247
13533116 47 18336268934472169355
14252887 29 16732999608288421229
170605 34 17987230208910494576
18186145 218 18272646861739269757
187816 3 18339943549666189590
20539784 86 18411417327881862360
20645477 70 18202281416112261629
20715346 28 17894619340945572655
21524375 3 17697295667230011152
2255824 54 18271806847777460996
23380061 451 18338524040582256718
23526113 38 17386298601043437816
23557571 272 14634866431436438287
23558518 356 17836357529897373894
23598291 2 17917988412537853837
3248919 1 17168131330727952397

> <PUBCHEM_SHAPE_MULTIPOLES>
235.03
7.47
1.96
1.24
7.97
0.17
-0.31
-0.24
-0.16
-2.62
0.84
-0.33
-0.08
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.785

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044292: methyl [(dimethoxyphosphinothioyl)thio]acetate

Structure for CHEM044292: methyl [(dimethoxyphosphinothioyl)thio]acetate