ContaminantDB: Showing structure for CHEM010176: Diallyl diglycol carbonate

8879
  -OEChem-09292104103D

37 36  0     0  0  0  0  0  0999 V2000
    0.0011   -0.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2058    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.2005   -0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643    0.4292    0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    0.4295   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742   -1.6963    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -1.6962   -0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    0.3069    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.3062   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -0.5997    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.6001   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -0.4791    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -0.4790   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0854   -0.1211    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861   -0.1206   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707    0.9992    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0712    1.0000   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0124    1.2036   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0129    1.2048    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    0.9535    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    0.9543   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.9528   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.9540    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -1.2539    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -1.2330   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -1.2556   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.2344    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2391   -0.7530   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -0.7338    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   -0.7523    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998   -0.7333   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0134    1.6816    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0138    1.6823   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7013    2.0363   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1134    0.5511   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    2.0377    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1140    0.5524    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8879

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.28
11 0.28
12 0.87
13 0.87
14 0.42
15 0.42
16 -0.29
17 -0.29
18 -0.3
19 -0.3
2 -0.43
3 -0.43
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.43
5 -0.43
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 18 hydrophobe
1 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000022AF00000003

> <PUBCHEM_MMFF94_ENERGY>
25.404

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17917997183530822811
11638347 137 14129053708629359344
14251764 18 17704076174595718193
14251764 46 18410573989446424928
14428016 248 17313112960047893540
14729087 3 18333731295952717877
15461852 350 15769772464546183781
15510794 2 18410299107245273691
155225 1 18411981364330491472
15690457 1 8286199435586810792
17093844 174 18186805794911101939
18006028 8 17275103916822684729
1818759 1 9583519832287011973
21095086 128 11527951149226689428
21150785 3 16272210795316390352
22224240 67 18187081780671922010
23521765 1 18341896289857319623
33684 2 18410573980856483848
636775 8 13973675162557632245
67123 10 18413107273644420015
8209 1 18273496771005041420

> <PUBCHEM_SHAPE_MULTIPOLES>
349.93
33.05
1.22
0.65
0.01
0.16
0
-13.44
0
0
0
0
-0.08
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.952

> <PUBCHEM_SHAPE_VOLUME>
214.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010176: Diallyl diglycol carbonate

Structure for CHEM010176: Diallyl diglycol carbonate