Mrv0541 05061308322D          

 27 30  0  0  0  0            999 V2000
    5.2835    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579    0.8250    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029428

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2=C(CC1O)C=C(C=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-20(2)15(23)6-10-5-9(3-4-13(10)27-20)19-18(25)17(24)16-12(22)7-11(21)8-14(16)26-19/h3-5,7-8,15,21-23,25H,6H2,1-2H3

> <INCHI_KEY>
UFWHTSBKDGUFOX-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00779892890266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.712464098999999

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.913692026258197

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.445568320996774

> <JCHEM_PKA_STRONGEST_BASIC>
-3.319426819435935

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
97.69269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycyrrhiza flavonol A

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycyrrhizaflavonol A

> <CAS>
197304-01-1

$$$$