76359
 OpenBabel05082101102D

 46 46  0  0  0  0  0  0  0  0999 V2000
    4.3660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    1.3961    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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  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
M  END
>  <PUBCHEM_COMPOUND_CID>
76359

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
224

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAABAAADESAgAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1-bis(tert-butylperoxy)cyclohexane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,1-bis(tert-butyldioxy)cyclohexane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,1-bis(<I>tert</I>-butylperoxy)cyclohexane

>  <PUBCHEM_IUPAC_NAME>
1,1-bis(tert-butylperoxy)cyclohexane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1-bis(tert-butylperoxy)cyclohexane

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HSLFISVKRDQEBY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
260.198759

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
260.37

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

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

>  <PUBCHEM_CACTVS_TPSA>
36.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.198759

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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

$$$$
