Mrv1652307312018212D          

 23 24  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690   -1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209   -3.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959   -2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262   -2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  1  0  0  0
 21 12  1  6  0  0  0
 21 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000007

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=CC(O)=C2C=C[C@](C)(CCC=C(C)C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3/t21-/m0/s1

> <INCHI_KEY>
UVOLYTDXHDXWJU-NRFANRHFSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28405238394795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
6.599667950666665

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.466670918233351

> <JCHEM_PKA_STRONGEST_BASIC>
-4.914895724333238

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
99.60309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentylchromen-5-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000007

> <GENERIC_NAME>
Cannabichromene

$$$$