Mrv0541 03141307112D          

 29 33  0  0  0  0            999 V2000
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   -6.4084   -4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084   -5.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9794   -4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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 15 29  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000892

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C(O)C(I)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H

> <INCHI_KEY>
OALHHIHQOFIMEF-UHFFFAOYSA-N

> <FORMULA>
C20H8I4O5

> <MOLECULAR_WEIGHT>
835.8924

> <EXACT_MASS>
835.655047046

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.06434339784373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
7.596120736666666

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.1013445087530185

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.498680770920561

> <JCHEM_PKA_STRONGEST_BASIC>
-6.96314286606048

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
144.67010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythrosine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000892

> <GENERIC_NAME>
Erythrosine

$$$$