Mrv1652309272007282D          

 23 24  0  0  0  0            999 V2000
10005.843810006.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.271010003.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.413710003.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.699210004.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.984810003.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.270310004.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.555910003.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.986810003.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.271010002.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.698310002.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.986810007.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.557610004.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.843210005.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.128610004.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.128510004.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.843110003.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.557710004.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.986110006.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.271510006.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.271510005.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.986110004.9848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10008.700610005.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.700610006.2222    0.0000 C   0  0  0  0  0  0  0  0  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
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15  3  1  0  0  0  0
 17  2  1  0  0  0  0
  1 13  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 11  1  0  0  0  0
 21  8  1  1  0  0  0
 20 12  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000002

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1

> <INCHI_KEY>
QHMBSVQNZZTUGM-ZWKOTPCHSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.26369097866226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
6.325201126666667

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.58381154908063

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12873016538115

> <JCHEM_PKA_STRONGEST_BASIC>
-5.723975042887205

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
98.53089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabidiol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000002

> <GENERIC_NAME>
Cannabidiol

$$$$