Mrv0541 05061312382D          

 37 41  0  0  0  0            999 V2000
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   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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    0.0000    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    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
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    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
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   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
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 14  9  2  0  0  0  0
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 37 26  1  0  0  0  0
 37 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034494

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C(O)=C(C(=O)C2=CC(O)=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3

> <INCHI_KEY>
XKZFGJPNYONQOM-UHFFFAOYSA-N

> <FORMULA>
C27H18O10

> <MOLECULAR_WEIGHT>
502.4258

> <EXACT_MASS>
502.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11672708820646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
6.037155424

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.619075024260532

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.125076954283656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5309140138771005

> <JCHEM_POLAR_SURFACE_AREA>
173.97999999999996

> <JCHEM_REFRACTIVITY>
130.87659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Garciduol B

> <CAS>
176257-86-6

$$$$