Mrv1652309272007382D          

 28 31  0  0  1  0            999 V2000
   31.5543  -18.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5543  -19.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2570  -20.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9595  -19.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9595  -18.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2570  -18.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4212  -22.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4212  -22.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1652  -23.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8678  -22.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8678  -22.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1652  -21.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9343  -20.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.2731  -19.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5704  -20.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6451  -20.8273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.8184  -20.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.5704  -21.6126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2317  -22.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9343  -21.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5130  -20.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9919  -20.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7186  -21.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7186  -23.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7035  -18.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7035  -20.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4062  -19.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0160  -22.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 13  2  1  6  0  0  0
  8  9  1  0  0  0  0
 16 21  1  6  0  0  0
  9 10  2  0  0  0  0
 17 22  1  6  0  0  0
 18 11  1  6  0  0  0
 10 11  1  0  0  0  0
  7 23  1  0  0  0  0
 11 12  2  0  0  0  0
  8 24  1  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  5 25  1  0  0  0  0
  1  2  2  0  0  0  0
  4 26  1  0  0  0  0
 16 13  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000226

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]12CO[C@H](C3=CC=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1

> <INCHI_KEY>
HGXBRUKMWQGOIE-AFHBHXEDSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.98643361088096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.277759547333333

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.211776789346292

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.60971679801834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.803528853893933

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
95.10019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinoresinol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000226

> <GENERIC_NAME>
(+)-Pinoresinol

$$$$