ContaminantDB: Showing structure for CHEM045434: propyltriacetoxysilane

87339
  -OEChem-10101916243D

32 31  0     0  0  0  0  0  0999 V2000
   -0.0046    0.1439    0.0005 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -1.1945    1.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    0.1763   -0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    0.0259   -0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -2.8839   -0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    0.3230    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -0.0084    0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    1.7096    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    3.0160    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    4.2223    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -2.4887    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.2608   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.0333   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -3.3983    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.2632   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -0.1337   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    1.7395    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    1.6387    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    3.1287   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    3.0027   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    5.1440    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    4.1627    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    4.2903    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -3.1713    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -3.2843    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -4.4361    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046    0.3380   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    1.1247   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.6685   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -0.1881   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    0.7523   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -1.0407   -2.2863 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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  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
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87339

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
82
109
93
115
84
79
15
34
85
98
37
122
72
107
116
50
52
78
96
21
40
108
121
102
27
68
123
38
101
44
110
76
112
54
118
48
64
92
22
51
17
81
69
61
47
86
119
66
111
56
57
95
117
94
77
104
105
80
26
97
23
33
29
99
114
70
63
16
20
100
62
113
43
31
90
67
41
60
58
42
87
59
32
7
45
49
75
10
83
55
120
36
103
65
73
106
74
89
18
14
4
11
13
71
24
9
30
91
28
46
12
19
39
25
53
35
3
5
6
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.97
11 0.66
12 0.66
13 0.66
14 0.06
15 0.06
16 0.06
2 -0.45
3 -0.45
4 -0.45
5 -0.57
6 -0.57
7 -0.57
8 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001552B00000001

> <PUBCHEM_MMFF94_ENERGY>
8.5115

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18338806722465896041
13149001 5 18122907791608943773
13380536 167 17762900965773275017
13380536 261 18267862774666482229
13380536 55 17905341632052656844
14943834 7 17833548990120168649
16945 1 18272370888283323509
18186145 218 18408888468238816676
187816 3 18411141350679510220
20511035 2 17047636091869037256
20600515 1 18337101376095729656
20645476 183 17531533186709777230
23402539 116 18343867701817042084
23419403 2 17690580987961892821
23526113 38 18268991066980800668
23558518 356 18121517764583465670
2748010 2 17037264454318457338
298252 57 16877940576741235212
3060560 45 18122030300237127695
3250762 1 17618222149059952841
4369600 1 18342448257737620641
568465 68 18043558142456747329
5845 1 16381979730958155831
589210 1 17834677089044972641
68419 9 17838048208896727980
81228 2 18200611232333476912

> <PUBCHEM_SHAPE_MULTIPOLES>
312.27
4.27
4.23
1.63
0.14
1.29
0.17
0.28
2.36
0.4
-2.46
-0.1
-0.33
-1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.111

> <PUBCHEM_SHAPE_VOLUME>
194.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045434: propyltriacetoxysilane

Structure for CHEM045434: propyltriacetoxysilane