Mrv0541 05061306282D          

 18 18  0  0  0  0            999 V2000
    3.0995   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  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  1  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 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006130

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CCCCCCC\C=C/CCCCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1-

> <INCHI_KEY>
QILMAYXCYBTEDM-IWQZZHSRSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.851488450705013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10Z)-1-oxacycloheptadec-10-en-2-one

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.122453629

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744324655

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
76.63669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z)-1-oxacycloheptadec-10-en-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
ISOAMBRETTOLIDE

> <CAS>
28645-51-4

$$$$