Mrv0541 02241221142D          

 12 11  0  0  0  0            999 V2000
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009039

> <DATABASE_NAME>
foodb

> <SMILES>
C=CC=C.C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-2/h2-7H,1H2;3-4H,1-2H2

> <INCHI_KEY>
MTAZNLWOLGHBHU-UHFFFAOYSA-N

> <FORMULA>
C12H14

> <MOLECULAR_WEIGHT>
158.2396

> <EXACT_MASS>
158.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.17689835973596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
buta-1,3-diene; ethenylbenzene

> <JCHEM_LOGP>
2.709947884

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.744299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,3-butadiene; styrene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009039

> <GENERIC_NAME>
Butadiene-styrene rubber

$$$$