ContaminantDB: Showing structure for CHEM011209: Cyclohexaneacetic acid, .alpha.-methyl-, ethyl ester

160641
  -OEChem-10101916013D

33 33  0     1  0  0  0  0  0999 V2000
    2.2869   -0.1491   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    0.7289    1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    0.3949    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    0.9209   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.1358    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    1.0267   -0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5518    0.2636   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -1.7897    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -1.2580   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    2.5472   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    0.5388    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -0.6804    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -1.4081   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.6667    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    0.7383   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    2.0013   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.5191    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -1.4485   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.7460   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    0.6150   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    0.5703    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -1.6022    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -2.8759    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -1.6968    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -1.5716   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    2.9562   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    2.9891   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    2.8947    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.1383    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -1.3766    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -1.8284   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.2185   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -0.7289   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160641

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.28
2 -0.57
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 3 4 5 7 8 9 rings

> <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>
0002738100000004

> <PUBCHEM_MMFF94_ENERGY>
12.512

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18113623386828029620
10751810 167 17530964678831051051
12006461 19 18343303694869278878
12032990 46 18410858767327001695
122479 349 8285901472631447534
12346645 44 9367351426844610061
124424 183 17346315956074526289
12932764 1 17095790110082534133
13296908 3 18410851100757455378
13571099 22 18342453789898110533
14911166 2 18261666009306349853
14993402 34 17967810535740350637
15219456 202 18272080647616147216
16945 1 18114728413520900049
17041 50 18260541251549824877
17804303 29 18342179959731175567
17990270 104 18191865845314856897
18186145 218 15430327953147398686
20201158 50 18271810081719439182
20281407 28 18341897368363726298
20281475 54 18342746174176265974
20374829 77 18410854330926705678
20645476 183 16877944940612903475
20711983 138 18343865515377942921
20711985 344 18263918847959152368
20715346 28 18270668883096630273
20871998 22 18337952397588816888
20871999 31 18187086139377581134
21061003 4 17131832019778960722
21069387 34 17917137403623141919
22485316 2 18410571777944618318
23382010 3 16299243448168099708
23402539 116 18338790113721835212
23403322 49 18341616949938882438
23552423 10 17606677200165243749
23557571 272 18409442562755890616
23559900 14 18338792313631274674
2748010 2 18337096973157678125
3286 77 17489863873470131035
7364860 26 18122626320953983236
74978 22 18189614011484227203
81228 2 18266468607082080104

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.63
2.04
0.92
3.49
0.58
0.18
-3.81
-1.22
-0.27
-0.14
0.43
0.03
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.624

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011209: Cyclohexaneacetic acid, .alpha.-methyl-, ethyl ester

Structure for CHEM011209: Cyclohexaneacetic acid, .alpha.-methyl-, ethyl ester