Mrv0541 05061307172D          

 25 28  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
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 20 17  1  0  0  0  0
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 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 24 12  1  0  0  0  0
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 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027845

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3

> <INCHI_KEY>
ZZAIPFIGEGQNHP-UHFFFAOYSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.397

> <EXACT_MASS>
338.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.65045905713452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-5-methoxyphenol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.238195335333333

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.78042883027789

> <JCHEM_PKA_STRONGEST_BASIC>
-4.390139749673555

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
97.83589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-O-methylglabridin

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-O-Methylglabridin

> <CAS>
68978-09-6

$$$$