ContaminantDB: Showing structure for CHEM004902: BUTYL ETHYL MALONATE

5140436
  -OEChem-09042107323D

29 28  0     0  0  0  0  0  0999 V2000
   -1.3457   -0.3013    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -0.6710   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    1.7042   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    1.4888   -0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288   -0.6068    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    0.0791    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.4042    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252   -0.9338   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.4143   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.4816   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    0.2789   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -0.1706    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -1.3391    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -1.2664   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347   -1.2564    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982    0.7070    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727    0.7384   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    1.0360   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.0361    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1668   -1.5551   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925   -1.5912    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1921   -0.4210   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -1.0309   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -1.0456    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.4417    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    0.4417   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547   -0.9918    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -1.9710    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -1.9712   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5140436

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
144
177
76
6
142
23
123
41
87
65
105
22
171
107
68
172
77
176
11
52
116
139
88
102
25
106
74
127
158
112
145
170
7
165
155
91
83
21
12
35
96
75
19
36
174
85
166
117
146
5
130
72
152
82
148
98
160
8
161
34
28
125
121
169
2
159
157
136
50
89
14
109
69
73
13
80
156
63
44
43
10
110
167
134
99
64
94
137
32
101
81
128
38
154
104
133
17
103
53
114
71
118
29
173
70
168
56
100
3
46
24
153
138
132
86
120
97
79
92
61
140
9
95
93
90
113
48
119
115
143
30
150
131
45
33
18
15
49
162
59
124
55
37
16
42
62
122
129
67
108
163
57
84
27
26
175
149
54
20
164
147
47
111
141
4
51
31
78
60
178
66
58
126
135
39
151
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.66
11 0.66
12 0.28
2 -0.43
3 -0.57
4 -0.57
7 0.28
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
1 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
004E6FD400000001

> <PUBCHEM_MMFF94_ENERGY>
5.0286

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9799687112721412146
10354089 29 12895352196683175322
12714333 28 12324243866688320846
13533116 47 13901640593147859572
13690532 89 18410293605396675712
13862211 1 18408602531160551714
1420 363 18187088364582311299
14350574 20 18260830397205990894
15048467 5 9223226347543824554
15242439 84 17676206888069076915
17834072 33 18342739667274386917
17834072 8 18186514393969376111
17834076 25 7997969072414764462
187816 3 17022905639976305961
200 152 18343863307875477017
20645477 70 18409730659786019414
20719005 15 18410856568620068803
20767249 13 18413952789084866415
20767249 213 9727630609694854575
21130983 4 9367345950983249831
21267235 1 18410863152499205847
23402539 116 18202278092076755565
23557571 272 17240760645137511423
42788 4 18410293609944863591
4463277 17 18411138030411522036
449060 50 10592042457806407728
465052 167 18413674612559000638
57483677 66 18410570699850051571

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
13.96
1.24
0.59
5.63
0.25
0
-6.39
0.02
-0.64
0
0.04
-0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.766

> <PUBCHEM_SHAPE_VOLUME>
152.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004902: BUTYL ETHYL MALONATE

Structure for CHEM004902: BUTYL ETHYL MALONATE