Mrv1652309272007282D          

 23 25  0  0  0  0            999 V2000
 9996.990010000.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.851910000.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.566410000.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.280810000.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.999310000.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.713810000.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2238 9997.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1744 9997.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8421 9999.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2733 9999.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5590 9998.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5590 9998.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2733 9997.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.134110000.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.419810000.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.705410000.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1342 9999.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7041 9999.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9896 9998.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9896 9998.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7041 9997.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4185 9998.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4185 9998.8973    0.0000 C   0  0  0  0  0  0  0  0  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
  5  6  1  0  0  0  0
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 14  2  1  0  0  0  0
  1 16  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21  8  1  0  0  0  0
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 13 20  1  0  0  0  0
 19 10  1  0  0  0  0
 16 18  2  0  0  0  0
 23 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000029

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2C=C(C)C=C3)=C1

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

> <INCHI_KEY>
VBGLYOIFKLUMQG-UHFFFAOYSA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.437

> <EXACT_MASS>
310.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75262448976888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,6,9-trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
6.412731023666666

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.318134306693421

> <JCHEM_PKA_STRONGEST_BASIC>
-4.922121880517445

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
95.73629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabinol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000029

> <GENERIC_NAME>
Cannabinol

$$$$