ContaminantDB: Showing structure for CHEM005338: 2,5-DIETHYLTETRAHYDROFURAN

62913
  -OEChem-09042102123D

25 25  0     1  0  0  0  0  0999 V2000
    0.0000    0.5146    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.3266    0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1171   -0.3261   -0.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7466   -1.7314   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.7313    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    0.2039   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    0.2034    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    1.5967    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    1.5968   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.3008    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.2988   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -2.5080    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -1.8790   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -2.5073   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -1.8796    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.2549   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.4729   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    0.2531    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.4733    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    2.3189   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    1.6000    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    1.9415   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    2.3189    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    1.6015   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    1.9411    0.2969 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
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  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
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62913

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000F5C100000001

> <PUBCHEM_MMFF94_ENERGY>
9.297

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16826156044262789903
10857977 72 17240780470780447601
14325111 11 18410856568235037889
14390081 3 18412262835149144449
20653085 51 18342750619087544312
21028194 46 18409736161601922896
21040471 1 18410572890008871058
23552423 10 18339638919671972871

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.03
1.93
0.67
0
0.2
0
-2.73
0
0
0
0
0
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.097

> <PUBCHEM_SHAPE_VOLUME>
113

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005338: 2,5-DIETHYLTETRAHYDROFURAN

Structure for CHEM005338: 2,5-DIETHYLTETRAHYDROFURAN