Mrv0541 02241220162D          

 33 36  0  0  0  0            999 V2000
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    1.2560    1.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -1.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6400    0.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0693    2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030991

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2O\C(=C/C3=CC=C(O)C(O)=C3)C(=O)C2=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7-

> <INCHI_KEY>
NXOKVARAWXQHGX-AUWJEWJLSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.16473177399024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-0.13416100766666655

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.97764269111653

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.828756573977822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354945395

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
111.5966

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Leptosin

> <CAS>
486-23-7

$$$$