Mrv1652306031608072D          

 15 15  0  0  0  0            999 V2000
    3.7791   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -0.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    1.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -1.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    0.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044359

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CCCCC(=O)OCCOCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O5/c11-9-3-1-2-4-10(12)15-8-6-13-5-7-14-9/h1-8H2

> <INCHI_KEY>
PMDHMYFSRFZGIO-UHFFFAOYSA-N

> <FORMULA>
C10H16O5

> <MOLECULAR_WEIGHT>
216.233

> <EXACT_MASS>
216.099773615

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66575194820871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,7-trioxacyclotridecane-8,13-dione

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.5639420229999998

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.153952798352563

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
51.351700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,7-trioxacyclotridecane-8,13-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,3,7,8-tetrahydro-2,5,8-benzotrioxacycloundecine-1,9-dione

> <CAS>
6607-34-7

$$$$