ContaminantDB: Showing structure for CHEM011750: 2-Methoxyethyl acrylate

18392
  -OEChem-10101916193D

19 18  0     0  0  0  0  0  0999 V2000
    2.5341    0.4431   -0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.0082    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -1.3462   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.6082    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -1.0813    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.9418   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -0.2748   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    0.9591    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    0.9584   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -1.4376    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -0.2287    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -1.9054    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.4139   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    1.3555    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    1.7404   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    0.1512   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    1.8586    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    1.8648    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    0.0758   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18392

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
17 0.15
18 0.15
19 0.15
2 -0.43
3 -0.57
4 0.28
5 0.28
6 0.28
7 0.71
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000047D800000001

> <PUBCHEM_MMFF94_ENERGY>
15.9443

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18334300863759775724
12897270 3 17775569745133514312
12932741 1 16486961938359013194
12932764 1 17561075942839816162
14325111 11 18410012152264190114
14390081 3 18411699880847865496
14897335 6 18410569569925200799
15775835 57 18408042913948537324
170605 34 18261676991068389514
177051 138 8430311337996802464
21293036 1 17203887465869114313
3248919 1 18270952466738895735

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
6.34
1.29
0.65
1.81
0.12
-0.02
-2.98
0.29
-0.12
0.06
0.05
0.01
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.659

> <PUBCHEM_SHAPE_VOLUME>
106.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011750: 2-Methoxyethyl acrylate

Structure for CHEM011750: 2-Methoxyethyl acrylate