Mrv0541 02241223392D          

 14 14  0  0  0  0            999 V2000
    0.2062    1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    0.3705    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
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  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
M  END
> <DATABASE_ID>
FDB007946

> <DATABASE_NAME>
foodb

> <SMILES>
CC#CC#CC#C\C=C/C1OC1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10-

> <INCHI_KEY>
ZJMXHGIVVFPAJY-KHPPLWFESA-N

> <FORMULA>
C13H10O

> <MOLECULAR_WEIGHT>
182.2179

> <EXACT_MASS>
182.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.202328046196186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethenyl-3-[(1Z)-non-1-en-3,5,7-triyn-1-yl]oxirane

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.3432252570000003

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.262527749898901

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
60.07300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-3-[(1Z)-non-1-en-3,5,7-triyn-1-yl]oxirane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB007946

> <GENERIC_NAME>
Ponticaepoxide

$$$$