ContaminantDB: Showing structure for CHEM043025: 2-(2-Vinyloxyethoxy)ethyl acrylate

23067259
  -OEChem-10101914523D

27 26  0     0  0  0  0  0  0999 V2000
    0.9275    0.2669    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -0.4401    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -0.4195    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.4559   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -0.5359    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.5304    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.3680    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    0.3784    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.2438   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    0.3394    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -0.7486   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878   -0.0368   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -0.3410   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -1.1928   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -1.1731    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -1.1669    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -1.1881   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.0120   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    1.0119    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666    1.0434    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    1.0066   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061    1.3081    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -1.8052   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    0.6261   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071   -1.0091   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908   -1.0702   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639    0.7076   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23067259

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.07
11 -0.14
12 -0.3
13 -0.3
2 -0.43
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.36
4 -0.57
5 0.28
6 0.28
7 0.28
8 0.28
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
015FFA7B00000003

> <PUBCHEM_MMFF94_ENERGY>
25.9618

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18333168380147921351
12091667 2 18411982464490465467
12815109 37 10737284645332401814
13533116 47 16298654015815831040
14123238 8 18040151816457431138
1420 363 17346602980111806558
14251718 22 18411136939473783794
14251764 46 15769775758031504943
17834072 33 18412543240852870436
17834076 25 18259421927443426066
187816 3 16272210794868224866
20281389 69 17967247603262541868
20645477 70 17988085478907693838
20767249 213 17022904566587805734
220451 1 14189575234894521268
22896161 15 18337110167365815683
23035841 295 15913329095692051694
23218964 4 10015867578310044915
23402539 116 18412258441276067300
23521765 1 18342176673959887814
33684 2 18334855017999788019
3545911 37 18202846560699265670
42788 4 18411418414882985080
7062679 117 18336264630466753251
8209 1 18410573993741392247

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
17.75
0.88
0.6
9.41
0.14
-0.01
-0.42
-1.24
-0.66
0
0.11
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.013

> <PUBCHEM_SHAPE_VOLUME>
152

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043025: 2-(2-Vinyloxyethoxy)ethyl acrylate

Structure for CHEM043025: 2-(2-Vinyloxyethoxy)ethyl acrylate