Mrv0541 02241222002D          

 15 16  0  0  0  0            999 V2000
    1.8294    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.9744    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034762

> <DATABASE_NAME>
chemdb

> <SMILES>
CC#CC#C\C=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-KPKJPENVSA-N

> <FORMULA>
C13H12O2

> <MOLECULAR_WEIGHT>
200.2332

> <EXACT_MASS>
200.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.930394241719625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-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>
62.4652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
50257-98-2

$$$$