ContaminantDB: Showing structure for CHEM019587: 1-Cyclohexylethanol

137829
  -OEChem-10091914193D

25 25  0     1  0  0  0  0  0999 V2000
   -2.4057   -1.2196   -0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    0.0056   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    1.2647    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -1.2622    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    1.2796   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -1.2430   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0139    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -0.0124    0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5769    1.1734   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    0.0075   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747    1.3243    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    2.1706   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -2.1564   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -1.3590    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    2.1582    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.3735   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -1.2955   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -2.1309    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    0.0274   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.0063    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.0054    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    1.0586    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    2.1217    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    1.2377   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.2260    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  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
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137829

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
9
7
12
6
11
2
3
8
4
10
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
25 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00021A6500000005

> <PUBCHEM_MMFF94_ENERGY>
8.2817

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340195366960122450
12897270 3 18338514248167494223
12932764 1 17603866659075664611
14325111 11 18410012169185674376
14390081 3 18412823581805396513
16945 1 18266742385213223280
18185500 45 18339925892100937562
19973954 147 18409732867525719045
20201158 50 18337950086801323198
21040471 1 18266741462122315248
23235685 24 18410570708582164112
23402655 69 18268977710255496397
23552423 10 18334017189548546574
2748010 2 18411139142765541998
29004967 10 18411421691652888250
5084963 1 18270965755383274129

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.81
1.61
0.66
0.99
0.01
0
-0.18
-0.12
-0.1
-0.04
-0.03
-0.02
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
343.587

> <PUBCHEM_SHAPE_VOLUME>
109.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019587: 1-Cyclohexylethanol

Structure for CHEM019587: 1-Cyclohexylethanol