ContaminantDB: Showing structure for CHEM045481: methyl 3-oxohexanoate

121700
  -OEChem-10101916263D

22 21  0     0  0  0  0  0  0999 V2000
    0.7097   -1.3687    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510    0.8769    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622   -1.2500   -0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    0.6356   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -0.2769   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.1396   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    0.7083    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    0.5232    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -0.0345    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    0.3256   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    1.2661   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2838    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -0.9250   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -0.9357    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    1.3128    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    1.3599   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.1501    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    1.1536    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    1.1678   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -0.2909    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.2600   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855    1.1535   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121700

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.28
2 -0.43
3 -0.57
4 0.06
6 0.45
7 0.12
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
1 7 anion
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001DB6400000001

> <PUBCHEM_MMFF94_ENERGY>
6.1268

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17821450144809858260
11062470 55 17894349973196955972
12932764 1 16443332217641654988
13380535 76 18410012126362874795
14325111 11 18410856577273293922
20279233 1 17918000481474894806
20645477 70 17917153789023921302
20719005 15 18410575089190161281
21293036 1 17418091018299248037
23235685 24 18410286999736974465
23402539 116 18201712942984170661
23402655 69 18271516499704590477
366044 4 18411136948528123906

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
7.81
1.06
0.59
1.59
0.24
0
-1.52
0.07
-0.16
0
0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.367

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045481: methyl 3-oxohexanoate

Structure for CHEM045481: methyl 3-oxohexanoate