ContaminantDB: Showing structure for CHEM044878: ethyl trans-2,2,6-trimethylcyclohexanecarboxylate

22179210
  -OEChem-10101916023D

36 36  0     1  0  0  0  0  0999 V2000
   -2.0505    0.0065   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    1.0087    1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -1.2103    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.2132   -0.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2775    1.3448    0.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2147   -1.4004   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547    1.0777   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -0.2968   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -2.2872   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -1.4484    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    2.7140   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    0.4681    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    0.1851    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -0.3749   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    0.2666   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    1.4053    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -1.4254   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.3700   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    1.8440   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    1.1587   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -0.4625   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.3358    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.3137   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -2.1205   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -3.2862   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.4552    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -2.4205    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -0.6858    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    3.0017    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    3.4939   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    2.7170   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -0.3427    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    1.2531    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    0.1309   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -1.4384   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -0.2557   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 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
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22179210

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
21
23
42
33
25
10
74
14
34
51
60
20
62
4
35
36
48
47
24
9
53
59
57
63
12
70
44
16
22
11
27
76
66
73
54
45
56
49
67
6
5
8
7
65
13
37
28
29
43
40
52
15
41
30
68
72
2
55
64
3
61
31
17
19
50
69
75
38
46
32
58
39
26
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
13 0.28
2 -0.57
4 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
01526D8A00000001

> <PUBCHEM_MMFF94_ENERGY>
26.791

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410014320858573860
11471102 20 18409727365851837757
12423570 1 12795696255165935314
14251717 144 18410290315736596359
14713566 1 18271811284383777770
14993402 34 18411986862173012462
15219459 52 18412833490379279646
15757776 16 18335416833512143991
15775835 57 18260551172792137030
15852999 172 15864080831812538187
16945 1 18270696353876130520
18186145 218 18341901835034840221
19010151 120 18338233765328293952
193761 8 17906738359933446228
20606313 2 18408321094432072620
20645477 70 18409724054891176927
21501502 16 17825380787094236101
22344851 341 18120361309931425322
23402539 116 18272926086206085862
23402655 69 18411413991172367061
23419403 2 16328147487158997038
23558518 356 17467626435228792984
23559900 14 18057054725641576972
25 1 18261396692812543172
2748010 2 17834975435075429556
3060560 45 18411693296863506791
5084963 1 18059294232435161458
528886 8 18341894095435161886
63268167 104 18409175423809983520
77492 1 17988935443991748153

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.18
2.27
1.07
5.67
0.44
-0.39
-0.11
1.51
-1.16
0.15
0.13
-0.21
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.04

> <PUBCHEM_SHAPE_VOLUME>
165.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044878: ethyl trans-2,2,6-trimethylcyclohexanecarboxylate

Structure for CHEM044878: ethyl trans-2,2,6-trimethylcyclohexanecarboxylate