Mrv1652303192001363D          

 21 22  0  0  0  0            999 V2000
    6.2164   -0.4270    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -0.8180    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.4613    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    0.2552    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.0785    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.1175    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -0.2868    2.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -0.1388   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    0.0371   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    0.0182   -2.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.2291   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -0.3445   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.6707   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    0.3453   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -0.9467   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -1.9639   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -3.3922   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -1.6599   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    2.0837   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    2.7263    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    2.8562   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  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  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11  4  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000434

> <DATABASE_NAME>
CDB

> <SMILES>
CCCC1=CC(O)=C(C(O)=C1)C1=C(C=CC(C)=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h7-11,20-21H,2,5-6H2,1,3-4H3

> <INCHI_KEY>
COURSARJQZMTEZ-UHFFFAOYSA-N

> <FORMULA>
C19H22O2

> <MOLECULAR_WEIGHT>
282.383

> <EXACT_MASS>
282.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.99796300694696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5'-methyl-2'-(prop-1-en-2-yl)-4-propyl-[1,1'-biphenyl]-2,6-diol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.965417316333333

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.362710120503872

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.115233185180124

> <JCHEM_PKA_STRONGEST_BASIC>
-5.763470826650175

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
88.4087

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5'-methyl-2'-(prop-1-en-2-yl)-4-propyl-[1,1'-biphenyl]-2,6-diol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000434

> <GENERIC_NAME>
Cannabinodivarin

$$$$