Mrv1652303192001393D          

 22 23  0  0  0  0            999 V2000
   -5.2354    2.4081    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134    2.3680   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -2.4578    2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.2043   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -0.8522    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.9335   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    1.4260   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.2890   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    0.0139    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -0.0253   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -0.8540    0.2623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6176   -0.3009   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320   -0.7938   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013    0.4062    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    0.6618   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -0.5766   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.0596    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   -1.1501   -2.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -1.3506   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    1.2274    2.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    1.0990   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -2.3397    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  3  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000478

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=C[C@@H](CC(O)=C1)C=CC1=C(OC)C(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O5/c1-20-14-9-11(8-13(18)10-14)4-5-12-6-7-15(21-2)16(19)17(12)22-3/h4-7,9-11,18-19H,8H2,1-3H3/t11-/m1/s1

> <INCHI_KEY>
LIAAUPRCZCWDAE-LLVKDONJSA-N

> <FORMULA>
C17H20O5

> <MOLECULAR_WEIGHT>
304.342

> <EXACT_MASS>
304.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.142643109267304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[(1S)-5-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl]ethenyl}-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.970625697333333

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.62897072024754

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.482500182885962

> <JCHEM_PKA_STRONGEST_BASIC>
-4.386206217272013

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
88.3985

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[(1S)-5-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl]ethenyl}-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000478

> <GENERIC_NAME>
Cannabistilbene II

$$$$