Mrv2104 06072104292D          

 28 31  0  0  0  0            999 V2000
   -1.2891   -0.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2891    0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5044    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -0.6379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0196    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    0.6969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5586    0.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -2.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -3.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063    3.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -2.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642    2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  8  1  1  0  0  0  0
  1  2  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  1  0  0  0
  4 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 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
 18  9  2  0  0  0  0
  9 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
  2 21  1  1  0  0  0
  1 22  1  1  0  0  0
 13 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001389

> <DATABASE_NAME>
phytohub

> <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=1/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+/s2

> <INCHI_KEY>
HGXBRUKMWQGOIE-FSXZITTHNA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003676940005398844

> <JCHEM_AVERAGE_POLARIZABILITY>
38.046904078057665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.277759547333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
95.10020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(-)-pinoresinol

> <JCHEM_VEBER_RULE>
0

$$$$