Mrv0541 05061312342D          

 29 30  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034437

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6-

> <INCHI_KEY>
JTUBQGXAXOEMNN-SREVYHEPSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.4535

> <EXACT_MASS>
404.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.5521974696882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.538168593666666

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.625342698162964

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.426382429546539

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5264896038359588

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
110.50239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Myristicanol B

> <CAS>
114912-33-3

$$$$