LEG
  Mrv0541 02241213512D          

 16 16  0  0  0  0            999 V2000
   -4.2176   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    1.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08085

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC1=CC=C(C=C1)C(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3

> <INCHI_KEY>
IINHTEWASPUCMH-UHFFFAOYSA-N

> <FORMULA>
C15H20O

> <MOLECULAR_WEIGHT>
216.3187

> <EXACT_MASS>
216.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.00890805385102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hexylphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
5.023451056

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.251292422085007

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
69.1547

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE

$$$$