ContaminantDB: Showing structure for CHEM044602: methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate

58332853
  -OEChem-10101915523D

30 29  0     1  0  0  0  0  0999 V2000
    2.4485    0.4894   -1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.4178   -0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    1.3183    1.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    0.4318    0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -0.9447    0.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4052   -1.2055    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.1840    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -2.0070    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.4577   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.4210    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    1.5806    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    0.2397   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    1.7359   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -2.2119    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.2027   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233   -0.9561    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    0.8211    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -0.2138    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -2.0735   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -1.7818    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -2.9928    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    2.4866    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    1.6917    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440    1.4626    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    0.1002    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951   -0.6311   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    1.1310   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.6574   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    1.9435   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    2.5436   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58332853

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
88
142
21
46
77
4
97
36
10
133
62
105
31
132
94
11
127
101
113
135
64
41
50
42
7
75
70
122
130
57
82
107
124
100
13
9
103
8
104
18
126
33
138
80
118
81
22
140
87
137
5
63
141
121
131
102
109
67
6
32
76
108
24
106
26
128
71
96
59
78
65
134
47
27
115
2
15
79
39
90
139
30
114
72
112
44
84
49
123
61
83
55
35
111
45
54
19
14
125
117
93
86
95
3
98
53
68
29
25
23
120
136
91
40
43
38
69
60
37
34
66
74
119
110
16
99
85
89
17
52
58
51
12
56
92
129
73
20
48
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
11 0.3
12 0.3
13 0.28
2 -0.57
3 -0.57
4 -0.66
5 0.06
7 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
037A16B500000001

> <PUBCHEM_MMFF94_ENERGY>
22.7647

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18260274082855969404
10857977 72 14201407075152172067
11715629 250 18272642472066675313
12162725 195 18342454786325339555
12932764 1 18059580229854276819
14144814 61 18201436956885681699
15342168 16 17677059056672412693
15775835 57 18412826901783357336
17802600 8 18340475660931713305
18186145 218 18041275470344564235
19107657 9 18411147913368692473
20279233 1 14189565356116377279
20339313 130 18042130860373636618
20559304 39 18200869582836598058
20645476 183 18341334478323868615
20671657 1 18408608063046299630
22169311 14 15140954050179311329
2255824 54 18186801340376362250
23048698 100 18187365407110346971
23380061 81 18113625559917957308
23557571 272 17416116420033136923
3248919 1 18113891701861694299
7364860 26 18272927198745163578
8030462 33 18341895216178909659
9882013 296 16082231759993687601
9939556 21 18341327812334190607

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
6.99
1.88
1.16
4.93
0.05
0.08
1.75
0.69
-1.55
0.16
-0.34
0.45
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.687

> <PUBCHEM_SHAPE_VOLUME>
153.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044602: methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate

Structure for CHEM044602: methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate