5315659
  -OEChem-02011917143D

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M  END
> <DATABASE_ID>
DB14734

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QXACEHWTBCFNSA-SFQUDFHCSA-N/SDF?record_type=3d

> <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

$$$$