Mrv1652309272007322D          

 23 23  0  0  0  0            999 V2000
 9994.1120 9992.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8256 9992.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5414 9992.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2550 9992.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9707 9992.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2538 9992.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6826 9990.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2538 9991.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5393 9991.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8228 9991.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1083 9991.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.3938 9991.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.6793 9991.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.9648 9991.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.2504 9991.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.9648 9990.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8228 9990.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3972 9992.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6833 9992.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9694 9992.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9693 9991.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6832 9991.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3972 9991.5860    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22  7  1  0  0  0  0
 21  8  1  0  0  0  0
 20  6  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000003

> <DATABASE_NAME>
CDB

> <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>
39.039126551595004

> <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>
-5.717147751878593

> <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

> <Cannabis Database ID>
CDB000003

> <GENERIC_NAME>
Cannabigerol

$$$$