ContaminantDB: Showing structure for CHEM017600: 1,7-Dioxaspiro[5.5]undecane

67437
  -OEChem-10091912423D

27 28  0     0  0  0  0  0  0999 V2000
    0.4746   -0.3810   -1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.3821    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.3036    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    1.3039   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    0.4871    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    0.4878   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -0.3959   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -0.3963    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -1.2168   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -1.2177    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    1.8616    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    2.0315   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    1.8624   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    2.0314    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -0.1362    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.1562    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.1349   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    1.1572   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.2448   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -1.0528   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    0.2438    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -1.0527    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.7711   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -1.9531   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -1.7730    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.9532    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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>
67437

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
11 0.28
2 -0.56
3 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 6 8 10 rings
6 2 3 5 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001076D00000001

> <PUBCHEM_MMFF94_ENERGY>
16.1682

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.332

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336261331440830809
12138202 97 18187916274962257183
12423570 1 9629252884540846372
12716758 59 18115304454080971875
12932764 1 18410855464423349958
15219456 202 18411698811364163464
16945 1 18410568487593435684
20201158 50 18412825763537987102
21040471 1 17604702249432258997
23402539 116 18262779831643908301
23552423 10 17168711962834897161
29004967 10 18202284692908609472
369184 2 18409445873415604915
5084963 1 18410575093311237240

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.93
1.32
1.1
0
0.06
0
-0.38
0
0
0
0
-0.1
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.963

> <PUBCHEM_SHAPE_VOLUME>
124

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017600: 1,7-Dioxaspiro[5.5]undecane

Structure for CHEM017600: 1,7-Dioxaspiro[5.5]undecane