Mrv0541 02241212542D          

 25 28  0  0  0  0            999 V2000
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   -4.0145   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 15 16  1  0  0  0  0
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 12 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
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  3 24  1  0  0  0  0
  7 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023262

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1=COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3

> <INCHI_KEY>
COLMVFWKLOZOOP-UHFFFAOYSA-N

> <FORMULA>
C20H16O5

> <MOLECULAR_WEIGHT>
336.338

> <EXACT_MASS>
336.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.433219152869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.631061113333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.53014404611579

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4691863068941595

> <JCHEM_PKA_STRONGEST_BASIC>
-4.778411389526237

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
94.0954

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glabrone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glabrone

> <CAS>
60008-02-8

> <SYNONYMS>
Phaseollin isoflavone

$$$$