Mrv0541 05061306352D          

 26 29  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
    1.1270   -0.3020    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
   -0.1105    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
    0.3020    1.1270    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
   -0.1105    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
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026966

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=C(C=C1)C1=CC2=C(OC1=O)C1=C(OC(C)(C)C=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O5/c1-21(2)9-8-15-18(26-21)7-4-12-10-16(20(23)25-19(12)15)14-6-5-13(24-3)11-17(14)22/h4-11,22H,1-3H3

> <INCHI_KEY>
HYXYVJUECMXNLJ-UHFFFAOYSA-N

> <FORMULA>
C21H18O5

> <MOLECULAR_WEIGHT>
350.3646

> <EXACT_MASS>
350.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.61523352422993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
3.8908342253333323

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.559502379792079

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5731264572985

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
98.83819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-O-Methylkanzonol W

$$$$