ContaminantDB: Showing structure for CHEM019540: 1-(5-Isopropyl-2-methyl-cyclohex-2-enyl)-propan-1-one

35785
  -OEChem-10091914153D

36 36  0     1  0  0  0  0  0999 V2000
    1.6793    0.3016    1.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.0207    0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4526    0.2940   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.3574   -0.8033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8062    0.6754   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -1.4892    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -1.7424   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -2.2419    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.4941    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    0.4378    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315    2.1703   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -2.5655   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.5863   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.4162    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.4575    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    1.3674   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -0.1020   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -0.4219   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    0.2328   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -1.9276   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -1.6666    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -3.2570    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.7671    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125    0.9932    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -0.6164    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    2.6495    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    2.6722   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    2.3678   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -2.6741   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -3.5719    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -2.0930    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    1.1136   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    2.2400   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    3.1897    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    1.7915    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    2.9071    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 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>
35785

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
19
31
48
39
36
46
40
43
47
16
14
50
28
26
23
55
18
54
20
24
17
21
42
56
45
10
33
52
49
35
30
53
6
34
38
41
51
7
4
44
37
32
12
11
22
2
27
3
8
5
15
13
9
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
12 0.14
13 0.06
22 0.15
4 0.2
6 0.14
7 -0.28
8 -0.29
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 5 10 11 hydrophobe
6 2 3 4 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>
8

> <PUBCHEM_CONFORMER_ID>
00008BC900000001

> <PUBCHEM_MMFF94_ENERGY>
15.7338

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335703776356911869
108231 29 17903643986073237298
12173636 292 17979632660972285268
12251169 10 18114733902141016360
12932764 1 18270687454962310909
13132413 78 17622448238187018440
13380535 21 18338529611086469215
13380535 76 18336824294305690191
13764800 53 18268154338627041841
13839132 238 18340211898320815270
14648413 74 18337111168177578698
15775835 57 18202285826970029041
16945 1 18266740169147619023
18186145 218 18200882755817656357
18785283 64 18335710446678200456
20510252 161 17981611781537999264
20511035 2 18272356551899273862
20671657 1 18341336604211068086
20715346 28 17968100772613901421
20871998 184 18048042053685312315
21501502 16 18413102887755356271
21524375 3 18200306748926369332
21731228 192 18336823220827591032
21947302 44 18342173315453685461
220403 375 18337664308346483694
22892500 29 17975401422364041917
230 275 18270674269001398145
23402539 116 17695059294406077470
25 1 18130796680417430544
2748010 2 18187650137640639357
305870 269 18410569617628789972
3071541 12 18340491058515907510
3071541 158 18120379761284833238
3250762 1 18410020948157375846
7364860 26 18340489963167469262
81228 2 17404857537134744426

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.16
2.88
0.97
1.85
0.52
0.06
-3.54
1
-1.77
0.03
-0.02
-0.16
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.024

> <PUBCHEM_SHAPE_VOLUME>
168.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019540: 1-(5-Isopropyl-2-methyl-cyclohex-2-enyl)-propan-1-one

Structure for CHEM019540: 1-(5-Isopropyl-2-methyl-cyclohex-2-enyl)-propan-1-one