Mrv0541 02241221342D          

 14 16  0  0  0  0            999 V2000
    1.0616   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    2.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003844

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1(C)C2OC(=O)C3C=CCCC123

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3

> <INCHI_KEY>
WHNUXUAEXHHXPK-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.07269755081605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.272777559333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.13737720650348

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
53.678

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003844

> <GENERIC_NAME>
cis-Ligustilide

$$$$