ContaminantDB: Showing structure for CHEM006547: METHYL CYCLOHEXANECARBOXYLATE

20748
  -OEChem-09042103383D

24 24  0     0  0  0  0  0  0999 V2000
    2.0872   -0.5441    0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    1.3591   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    0.0764    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    1.1459    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -1.3315    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    1.0377   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -1.4070   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -0.3717   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.3957    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -0.3605   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    0.1070    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    2.1531    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.0380    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -1.6406    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -2.0702    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569    1.3264   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    1.7464   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -2.4107   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -1.2525   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -0.6050    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -0.4228   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.4021   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -1.1731   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443    0.5915   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  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
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20748

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
3 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000510C00000001

> <PUBCHEM_MMFF94_ENERGY>
8.6837

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 9294994769807103455
12716758 59 18059565858819637059
12897270 3 18335977670341603855
13024252 1 16081096990847386459
137420 1 13067594446738183081
14128692 85 18271240633364032134
15557651 10 15647041668858803503
15775835 57 18040997285011979277
16945 1 18341038649471138491
20653085 51 17822012025168898821
21040471 1 18268410366212453049
23235685 24 18341048506542473489
23552423 10 18263638618496401730
29004967 10 14549016610841908411
369184 2 13686299045507866982
5084963 1 18408600362043428305

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.74
1.46
0.99
2.54
0.07
-0.1
0.39
1.16
-0.52
0.03
-0.14
-0.03
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.228

> <PUBCHEM_SHAPE_VOLUME>
115.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006547: METHYL CYCLOHEXANECARBOXYLATE

Structure for CHEM006547: METHYL CYCLOHEXANECARBOXYLATE