Mrv1652303192001353D          

 19 21  0  0  0  0            999 V2000
   -3.2009    2.8557   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.6969    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -2.9773    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.8938   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    0.8121    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -0.6654    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    1.3028   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.6957   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -0.6496    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    1.6617   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    0.5814    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    0.1417   -0.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9709   -0.7556    0.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5236    1.6366   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.7732   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    0.4014   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -2.1146    0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7959    2.7681   -0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.9812   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
 13  6  1  6  0  0  0
  7 10  2  0  0  0  0
 12  7  1  1  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000416

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=C[C@@H]2[C@@H](CC1)C(C)(C)OC1=CC(C)=CC(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-10-5-6-13-12(7-10)16-14(18)8-11(2)9-15(16)19-17(13,3)4/h7-9,12-13,18H,5-6H2,1-4H3/t12-,13-/m1/s1

> <INCHI_KEY>
WIDIPARNVYRVNW-CHWSQXEVSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.361

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.412326467145228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6aR,10aR)-3,6,6,9-tetramethyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.165882447333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.37153433255503

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893035096216414

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
78.3295

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aR,10aR)-3,6,6,9-tetramethyl-6aH,7H,8H,10aH-benzo[c]isochromen-1-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000416

> <GENERIC_NAME>
Delta-9-tetrahydrocannabiorcol

$$$$