Mrv2104 06072104322D          

 30 33  0  0  0  0            999 V2000
    0.3392    3.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    1.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    3.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -3.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001737

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3

> <INCHI_KEY>
KOWMJRJXZMEZLD-UHFFFAOYNA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.442

> <EXACT_MASS>
418.162767797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014809378491628182

> <JCHEM_AVERAGE_POLARIZABILITY>
43.448836150602126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.9624170159999994

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.60402888358133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.001968892253409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7414184111188975

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
108.02659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
syringaresinol

> <JCHEM_VEBER_RULE>
0

$$$$