Mrv1652303192001363D          

 23 24  0  0  0  0            999 V2000
    7.2516   -0.5459   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -2.5407    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.4607   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496    3.4643   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -0.4728   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -1.0467    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -1.0027    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    0.4042    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725    0.9832   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117   -0.2475   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    1.9501   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.4115   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.5887    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.8007    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5666    2.0928   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.4686    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -0.4535   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564    0.6688   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    0.4736   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.6501    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    0.5923   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.4133   -2.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    0.7708    2.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000433

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=CC(O)=C(C(O)=C1)C1=C(C=CC(C)=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-13,22-23H,2,5-8H2,1,3-4H3

> <INCHI_KEY>
TWKHUZXSTKISQC-UHFFFAOYSA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.437

> <EXACT_MASS>
310.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.219675333483266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-[1,1'-biphenyl]-2,6-diol

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.854554646333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.36228814898796

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.114815948619382

> <JCHEM_PKA_STRONGEST_BASIC>
-5.763485844457905

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
97.61069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-[1,1'-biphenyl]-2,6-diol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000433

> <GENERIC_NAME>
Cannabinodiol

$$$$