1PB
  Mrv0541 02231216342D          

 16 17  0  0  0  0            999 V2000
    0.7021    3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02939

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CC1=CC=CC=C1)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+

> <INCHI_KEY>
InChIKey=NJJOGKAVAWZLAU-NTUHNPAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.46405479810517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
208.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1E)-4-phenylbut-1-en-1-yl]benzene

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.1195241813333325

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MASS>
208.2982

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.71480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1E)-4-phenylbut-1-en-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02939

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(1e)-4-Phenylbut-1-Enyl]Benzene

$$$$