ContaminantDB: Showing structure for CHEM030641: 6,8-Epoxy-p-menth-2-ene

72746984
  -OEChem-09042108033D

27 28  0     1  0  0  0  0  0999 V2000
   -0.3970    1.2298    0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -1.1165    0.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3296    0.2029   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    0.6227    1.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1219   -0.6189    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.2039    0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3857   -1.6426   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -1.0276   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    0.5285    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.2697   -1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.3482   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -1.8982    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    1.3403    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -0.3531    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -1.3289    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -0.0721    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -2.5119   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.4147   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -0.2369    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    0.6201    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    1.4966    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    0.2332   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -0.5428   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    1.2225   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    1.6216   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    1.0692   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    2.2381    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  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 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72746984

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
17 0.15
18 0.15
2 0.14
3 0.28
4 0.28
6 0.14
7 -0.29
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
045607E800000001

> <PUBCHEM_MMFF94_ENERGY>
29.7089

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 13970919707821610266
12423570 1 17414432788531828919
13024252 1 15287030904611964336
137420 1 16621019739051588491
14128692 85 17416673666349331614
15557651 10 17968089850063830525
16945 1 18265621987138465771
18185500 45 17345747461028136446
20653085 51 18117574018275324796
21040471 1 18272363221882803050
21922407 69 16445564264716084370
23211744 41 17748821912584378029
23235685 24 18410293631309177172
241688 4 17403187993162915234
29004967 10 18201160953402095387
369184 2 16733539567361132336
5084963 1 18041825294487291936
528886 8 18272087205693409569
68250623 7 18187643664766611410

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.84
1.46
1.38
0.19
0.2
-0.07
-1.04
-0.38
-0.43
-0.17
0.29
0.04
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.598

> <PUBCHEM_SHAPE_VOLUME>
128.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM030641: 6,8-Epoxy-p-menth-2-ene

Structure for CHEM030641: 6,8-Epoxy-p-menth-2-ene