85044
 OpenBabel05082101102D

 52 52  0  0  0  0  0  0  0  0999 V2000
    5.0000    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    2.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    2.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    2.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    2.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0970    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    1.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85044

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
258

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAABAAADESAgAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1-bis(1,1-dimethylpropylperoxy)cyclohexane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,1-bis(2-methylbutan-2-yldioxy)cyclohexane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane

>  <PUBCHEM_IUPAC_NAME>
1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1-bis(2-methylbutan-2-ylperoxy)cyclohexane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1-bis(tert-amylperoxy)cyclohexane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H32O4/c1-7-14(3,4)17-19-16(12-10-9-11-13-16)20-18-15(5,6)8-2/h7-13H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IMYCVFRTNVMHAD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
288.23006

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H32O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
288.42

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)OOC1(CCCCC1)OOC(C)(C)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)OOC1(CCCCC1)OOC(C)(C)CC

>  <PUBCHEM_CACTVS_TPSA>
36.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.23006

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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_COORDINATE_TYPE>
1
5
255

$$$$
