ContaminantDB: Showing structure for CHEM026541: 3-Methylcyclohexanethiol

21259899
  -OEChem-09042103473D

22 22  0     1  0  0  0  0  0999 V2000
    2.0056   -1.2605    0.9408 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -0.2999    0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2270   -1.0089   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    1.2234    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -0.5667   -0.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4273    1.6687    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    0.9606   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.7167    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -0.6045    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -2.0975   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -0.7877   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    1.7114    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    1.5673   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009   -0.9838   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    2.7523    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.4762    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.3045   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    1.2730   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -0.4365   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -1.8006    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -0.2373    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -0.8210    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  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  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21259899

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
22 0.18
5 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0144667B00000001

> <PUBCHEM_MMFF94_ENERGY>
8.4098

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11580066462484098117
18185500 45 18411701027609401758
20653091 64 18261398866044720570
21040471 1 17549829227367216077
23552333 60 18340498845064840017
23552423 10 18260276269036352197
23552449 11 18339919415459092795
24536 1 18058176015939929349
29004967 10 18041848444519370417
5084963 1 17632027359370982591
528862 383 18116421717003728794
54338 74 18044645400147285970

> <PUBCHEM_SHAPE_MULTIPOLES>
168.49
2.79
1.73
0.93
0.82
0.5
-0.02
-1.15
-0.43
-0.27
-0.17
-0.32
-0.13
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.182

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026541: 3-Methylcyclohexanethiol

Structure for CHEM026541: 3-Methylcyclohexanethiol