Mrv1572004261604482D          

 16 17  0  0  0  0            999 V2000
    2.7753   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034763

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C#CC#CC)=C1\OC2(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/b12-7-

> <INCHI_KEY>
WTRXKCNFPMTAJV-GHXNOFRVSA-N

> <FORMULA>
C13H12O2

> <MOLECULAR_WEIGHT>
200.237

> <EXACT_MASS>
200.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.536053697908798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
4575-53-5

$$$$