Mrv1652307312018222D          

 24 26  0  0  0  0            999 V2000
   -2.1434    4.5375    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
    5.0993    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000040

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1C=C2OC(C)(C)C3=C(CC(C)CC3)C2=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-5-6-7-8-14-12-17-18(20(23)19(14)22)15-11-13(2)9-10-16(15)21(3,4)24-17/h12-14,23H,5-11H2,1-4H3

> <INCHI_KEY>
YCCKVKSVVJKWJF-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.90158055676464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-6,6,9-trimethyl-3-pentyl-2H,3H,6H,7H,8H,9H,10H-cyclohexa[c]chromen-2-one

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.2733674619999995

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.851695537664067

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.514750670218181

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9273346809167125

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
99.73009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-6,6,9-trimethyl-3-pentyl-3H,7H,8H,9H,10H-cyclohexa[c]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000040

> <GENERIC_NAME>
2-Oxo-Delta3(4)-tetrahydrocannabinol

$$$$