ContaminantDB: Showing structure for CHEM020534: Ethylcyclohexane

15504
  -OEChem-10091914563D

24 24  0     0  0  0  0  0  0999 V2000
   -0.6005   -0.2675   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    1.1012    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -1.3696    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    1.4187   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -1.0479   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    0.3169    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -0.5857    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.4340   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -0.2309   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    1.1258    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.9021   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -2.3280   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -1.4964    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    2.3713    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    1.5442   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -1.0655   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -1.8229    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.5440   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.2888    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.6258    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -1.5771   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913    1.4029    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    0.5786   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    0.0883    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  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
M  END
> <PUBCHEM_COMPOUND_CID>
15504

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00003C9000000001

> <PUBCHEM_MMFF94_ENERGY>
2.0112

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18338234967982459653
14390081 3 18412542128524977457
18185500 45 18342737420605655278
21040471 1 18194965377267829552
23235685 24 18338793515631429768
23402655 69 18341036429690783493
23552333 60 18341612573065910440
23552423 10 18335143093797907231
241688 4 17978235958944909696
29004967 10 18408326583400140426
5084963 1 18270965764152543771

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.58
1.48
0.67
1.99
0.05
0
0.23
0.13
-0.51
0
0
0
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.609

> <PUBCHEM_SHAPE_VOLUME>
101.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020534: Ethylcyclohexane

Structure for CHEM020534: Ethylcyclohexane