Mrv0541 02241221252D          

 15 16  0  0  0  0            999 V2000
   -3.0348   -0.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  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
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021847

> <DATABASE_NAME>
foodb

> <SMILES>
CC#CC#CC=C1OC2(CCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3

> <INCHI_KEY>
WTRXKCNFPMTAJV-UHFFFAOYSA-N

> <FORMULA>
C13H12O2

> <MOLECULAR_WEIGHT>
200.2332

> <EXACT_MASS>
200.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.536113485717877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.725074503666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.272706731532557

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.46520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021847

> <GENERIC_NAME>
(7Z)-4-Deoxy-2,3-dihydromycosinol

$$$$