Mrv1902 02011922142D          

 23 23  0  0  0  0            999 V2000
    0.3555    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14734

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC1=CC(O)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+

> <INCHI_KEY>
QXACEHWTBCFNSA-SFQUDFHCSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.485

> <EXACT_MASS>
316.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40873302019459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-pentylbenzene-1,3-diol

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
7.046092496333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.618444679742177

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.16394053076466

> <JCHEM_PKA_STRONGEST_BASIC>
-5.717147751878594

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
101.51039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabigerol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cannabigerol

$$$$