Mrv1652307301920082D          

 15 15  0  0  0  0            999 V2000
    1.6260    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008887

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)OOC(C)(C)OOC(C)(C)OO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3

> <INCHI_KEY>
ZTLXICJMNFREPA-UHFFFAOYSA-N

> <FORMULA>
C9H18O6

> <MOLECULAR_WEIGHT>
222.237

> <EXACT_MASS>
222.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.108941037325724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexamethyl-1,2,4,5,7,8-hexaoxonane

> <JCHEM_LOGP>
2.1746719189999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601161957677048

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
50.3952

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
acetone peroxide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008887

> <GENERIC_NAME>
Acetone peroxides

$$$$