Mrv1652303192001353D          

 19 20  0  0  0  0            999 V2000
   -2.4329   -2.2195   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -2.2679    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    3.4103   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -0.5303    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    1.8266    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    0.4272    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.1966   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -1.4886   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    0.8307    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -1.6814    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    2.0925   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.3699    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -0.5891    0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4452   -0.1314   -0.6010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6697   -1.4071   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.9338   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -0.1502   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -2.5720   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    2.2610   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 13 10  1  6  0  0  0
 13 14  1  0  0  0  0
 14 17  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000408

> <DATABASE_NAME>
CDB

> <SMILES>
CC(=C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C=C(C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-10(2)13-6-5-11(3)7-14(13)17-15(18)8-12(4)9-16(17)19/h7-9,13-14,18-19H,1,5-6H2,2-4H3/t13-,14+/m0/s1

> <INCHI_KEY>
GKVOVXWEBSQJPA-UONOGXRCSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.361

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.87090888182386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.546926466666667

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.612663827652003

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.157819718820969

> <JCHEM_PKA_STRONGEST_BASIC>
-5.7226345938694765

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
80.12689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000408

> <GENERIC_NAME>
Cannabidiorcol

$$$$