Mrv0541 05061304482D          

 28 31  0  0  0  0            999 V2000
    1.4289    3.3000    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
   -1.4289   -2.4750    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    1.4289    2.4750    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
    0.7145    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
   -0.7145   -2.8875    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    0.8250    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
    0.7145   -2.8875    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023267

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C(=CC2=O)C1=C(C)C=C(O)C2=C1C(=O)C=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H14O6/c1-9-5-11-15(25)8-12(22(28)19(11)16(26)6-9)18-10(2)7-17(27)20-13(23)3-4-14(24)21(18)20/h3-8,26-27H,1-2H3

> <INCHI_KEY>
LZAXNDGRDVWTFX-UHFFFAOYSA-N

> <FORMULA>
C22H14O6

> <MOLECULAR_WEIGHT>
374.343

> <EXACT_MASS>
374.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.56762333989515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-2-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.403190016

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.317744627915772

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.670138076659615

> <JCHEM_PKA_STRONGEST_BASIC>
-4.845525205439157

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
104.80469999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neodiospyrin

> <CAS>
33916-25-5

$$$$