Mrv1718006071811572D          

 22 23  0  0  0  0            999 V2000
   -2.8326    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.1957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1226   -0.6007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1290   -1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -1.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
  6 16  1  1  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14050

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1

> <INCHI_KEY>
REOZWEGFPHTFEI-JKSUJKDBSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03538928416489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
5.436063796666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.584308311904227

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12923170318424

> <JCHEM_PKA_STRONGEST_BASIC>
-5.723957169761687

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
89.3289

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14050

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cannabidivarin

> <SYNONYMS>
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol; cannabidivarine; Cannabidivarol; CBD-V; CBDV

$$$$