Mrv1652303192001393D          

 23 24  0  0  0  0            999 V2000
    6.3764   -1.6108   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -0.3445    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0883   -1.1159    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.7893    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    0.7753   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.0386   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    1.5994   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -1.2919   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    1.6004   -2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.2387   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    1.1829   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -0.6610    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    0.5693    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -0.9104    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    0.6747   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    0.1655   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -0.2614   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    1.3985   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2357   -0.4560    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.6600   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2261    2.4423   -1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    0.6583   -1.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786   -1.2969    1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  3  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000477

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(CCC2=CC(CC=C(C)C)=C(O)C=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-14(2)4-8-17-10-15(7-9-20(17)22)5-6-16-11-18(21)13-19(12-16)23-3/h4,7,9-13,21-22H,5-6,8H2,1-3H3

> <INCHI_KEY>
PPIQDICARGCSMB-UHFFFAOYSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.374831496691854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-(3-methylbut-2-en-1-yl)phenol

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.4733735983333345

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.895159824027937

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.29215741288311

> <JCHEM_PKA_STRONGEST_BASIC>
-4.836120849583675

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
95.06399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-(3-methylbut-2-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000477

> <GENERIC_NAME>
Cannabistilbene I

$$$$