ContaminantDB: Showing structure for CHEM010730: 7-Octen-2-ol, 2,6-dimethyl-

29096
  -OEChem-10091910073D

31 30  0     1  0  0  0  0  0999 V2000
    3.7398   -0.7273    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -0.7595    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    0.0486    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.1082   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -1.0284    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.4521   -0.2832 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6626    1.3895    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    0.2624   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -1.4686   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    0.8386    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    2.0049   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -0.9622    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -1.7487   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    0.1058   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    0.8444    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.2269    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.9959   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435   -0.2785   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.2417    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    2.0713    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    1.8863    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -0.6940   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    0.7122   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.9154   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398   -1.7089    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -1.0845   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -2.4017   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    0.8120    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -0.2232    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    2.8994    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    2.0889   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29096

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 -0.3
28 0.15
29 0.4
3 0.28
30 0.15
31 0.15
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 9 hydrophobe
3 3 7 8 hydrophobe
5 2 4 5 6 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000071A800000001

> <PUBCHEM_MMFF94_ENERGY>
15.5385

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342734134945312913
11715629 250 18272645796344858560
12162725 195 18260268563822766647
12932764 1 18342746225336175883
13296908 3 17561089102540197575
14144814 61 18408039623803005211
14325111 11 18411417314875563163
14390081 3 18412542119723935921
15775835 57 18262522489819590081
17041 50 18059585659004272764
17802600 8 18412818105753742697
18186145 218 17989214732613729874
190213 19 17676485076963399763
19422 9 18041001743167043598
1986462 14 18343588429863122479
20279233 1 16988560186616752486
20645477 56 18341616971497724929
20645477 70 16343429392898787398
20711983 171 18334864891602055213
21028194 46 18411702088424190827
21524375 3 18191866713457445817
23048698 100 16732983162647641919
23402539 116 18341039805434870679
23557571 272 18131356344604728349
3248919 1 17530685432762993147

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.31
1.64
0.92
0.26
0.61
-0.25
0.35
-0.14
-1.45
0.1
0.7
0.11
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.752

> <PUBCHEM_SHAPE_VOLUME>
141.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010730: 7-Octen-2-ol, 2,6-dimethyl-

Structure for CHEM010730: 7-Octen-2-ol, 2,6-dimethyl-