ContaminantDB: Showing structure for CHEM044036: 2,6-Diethoxytetrahydropyran

261532
  -OEChem-10101915263D

30 30  0     1  0  0  0  0  0999 V2000
   -0.1122    0.1576    0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.5504   -0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.3486   -0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    2.2570   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.7644    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    1.9792   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    0.3157    0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7321    0.5160   -0.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6192   -1.9097    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.9938    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -2.7779   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -1.1068    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    3.3298   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    1.7501   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.8664    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    2.4019    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    2.6197    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    2.2469   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    0.0656    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -0.1246   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398   -2.0733    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -2.1955    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -1.2953    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -1.6619   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -3.8351   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -2.5009   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.6390   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -2.1317    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -0.4383    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653   -0.8073   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  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
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
261532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
16
35
40
39
29
13
31
48
4
42
14
53
27
52
2
36
47
38
5
33
12
46
51
37
7
50
34
18
26
8
25
49
22
54
23
55
44
28
11
3
17
43
24
15
21
19
41
20
10
45
32
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
10 0.28
2 -0.56
3 -0.56
7 0.56
8 0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0003FD9C00000001

> <PUBCHEM_MMFF94_ENERGY>
15.7848

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.376

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18194963173928546692
116883 192 18265320734401957333
12346645 6 18265049326627835693
12423570 1 16532606222672587128
12716758 59 17186145480256106898
14251717 144 18193548098517070775
161256 15 18408881828171812965
16945 1 18200296818856557352
17990270 104 18408599271084896347
20645477 70 18263635320768977879
20708731 107 18336554913935584743
20711978 78 18341316868767816837
20711985 344 17832416506133871955
20871998 22 18410290268217863707
21061003 4 17559091213083340970
21665056 4 16467001035043916950
23530152 11 17906737255905513014
23552423 10 18408887351842497545
2748010 2 18265597802182760437
3060560 45 18120094149969851652
3250762 1 18194950864695233824
7364860 26 18340770445927580617

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.41
2.96
0.91
5.45
0.76
0.02
2.86
0.1
-2.44
-0.87
-0.29
-0.08
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.682

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044036: 2,6-Diethoxytetrahydropyran

Structure for CHEM044036: 2,6-Diethoxytetrahydropyran