ContaminantDB: Showing structure for CHEM012326: Triacetoxy-methylsilane

77929
  -OEChem-10091910213D

26 25  0     0  0  0  0  0  0999 V2000
    0.1763    0.0277    0.6540 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    1.1768    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -1.1634   -0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.7503    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    1.8652   -1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.9446    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -1.0770   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.7250    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    1.9143   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -1.9628   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    0.1110   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    2.8322    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -2.9007   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.0961   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -1.5230    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    0.0352    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -1.1486    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    2.2471    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    3.5200    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    3.4170   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -3.5493   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -3.5267   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -2.3310   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    0.5835   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    1.5243   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    1.8811    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77929

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.97
10 0.66
11 0.66
12 0.06
13 0.06
14 0.06
2 -0.45
3 -0.45
4 -0.45
5 -0.57
6 -0.57
7 -0.57
8 -0.08
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 acceptor
1 7 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>
0001306900000001

> <PUBCHEM_MMFF94_ENERGY>
10.5949

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17904764371178242268
10702982 57 18116987793503599914
12138202 97 18342746169675531660
12326174 3 17250619759476504825
13898156 1 17825074109222779762
14817 1 15549998849916633611
15502708 8 18342457075205298237
15775835 57 18115315453677300964
16945 1 18341329002055546768
17041 50 17835217314901859999
19786989 88 17684643230404904005
20645477 70 17403730052981601485
20711985 344 18267285681507249939
21041028 32 17902809787981924747
21524375 3 18116155463286191664
22620623 9 18059300962459023861
228727 97 17823406274753526378
23402539 116 17971183966521842464
23419403 2 16844149341650714298
23557571 272 18052511534208235968
23559900 14 18058726889669375082
298252 57 18193279598346196944
3060560 45 17904753380304457509
3250762 1 17915436480267203328
353137 74 17968647345514177066
58734987 41 18052547564578189953
68419 9 17825076312546264378
69090 78 18336547105885721456
6992083 37 17912664676157774475
76951 1 16958404083054647363
81228 2 18336814407464996369

> <PUBCHEM_SHAPE_MULTIPOLES>
271.11
4.3
3.21
1.48
4.32
0.18
-0.64
-1.23
1.15
-3.66
1.08
-0.06
0.43
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.977

> <PUBCHEM_SHAPE_VOLUME>
168.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012326: Triacetoxy-methylsilane

Structure for CHEM012326: Triacetoxy-methylsilane