Mrv0541 05061306472D          

 14 14  0  0  0  0            999 V2000
    2.3222   -2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.2299    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027207

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CCCCCCC\C=C\CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h5,7H,1-4,6,8-11H2/b7-5+

> <INCHI_KEY>
FZKPUQQWULXMCD-FNORWQNLSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.785977237829158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-1-oxacyclotridec-10-en-2-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.3441789689999997

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033402094039805

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.23270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-1-oxacyclotridec-10-en-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Yuzu lactone

> <CAS>
79894-05-6

$$$$