ContaminantDB: Showing structure for CHEM005585: ETHYL 2,4-DIOXOHEXANOATE

61590
  -OEChem-09042106283D

24 23  0     0  0  0  0  0  0999 V2000
    2.1860    0.4066    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -1.0096    0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -1.7250    0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -1.5043   -1.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    0.4381    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    1.3286   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    0.1319    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -0.7335    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    0.9484   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.5732   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -0.6594   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.8050    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    0.8683   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    1.1818    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    2.0427    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    1.8007   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    0.4799    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    1.8362   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062    0.2399   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227   -0.3092    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.6914   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    1.9630    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    2.6934    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    1.7089    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61590

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
11 0.72
2 -0.57
3 -0.57
4 -0.57
5 0.12
6 0.06
7 0.45
8 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000F09600000001

> <PUBCHEM_MMFF94_ENERGY>
8.6709

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17131826594866260741
11715629 250 18115021897115595717
12006461 19 9367341548272486829
122479 349 18263644120792658576
12251169 10 12179852709847105336
14251710 61 9655571933198846989
14325111 11 18407760339301787466
14897335 6 18409726253149385187
15219456 202 18341057367017937070
15775835 57 18040996228397211793
170605 34 18410572855590896058
177051 138 9439109958268107029
17834072 32 18262805188952144756
18186145 218 18338246963541183390
20281407 28 9871480819868761908
20605781 2 18411418431625446137
20645477 56 18335425655749509925
20645477 70 17988084378873644823
20671657 53 17341828720246466150
20871999 31 17560507517319791439
22485316 2 10231763275209708116
22926399 37 18060420222594690673
23402539 116 18409439319554013164
23402655 69 18060138730084500845
23500284 214 18261397770875753816
23557571 272 18337688514819243335
3248919 1 17703509878973802627
449060 50 18411703179799636133
7364860 26 18191581943724322434
94968 8 10375869684467623004

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
7.92
1.68
0.78
1.47
0.05
-0.03
-5.06
-0.47
-0.69
0.11
-0.2
0.19
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.518

> <PUBCHEM_SHAPE_VOLUME>
137.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005585: ETHYL 2,4-DIOXOHEXANOATE

Structure for CHEM005585: ETHYL 2,4-DIOXOHEXANOATE