Mrv0541 01101307162D          

 33 36  0  0  0  0            999 V2000
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   -6.1359   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5636   -2.2393    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5636   -7.1893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030278

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)

> <INCHI_KEY>
VDNLFJGJEQUWRB-UHFFFAOYSA-N

> <FORMULA>
C20H4Cl4I4O5

> <MOLECULAR_WEIGHT>
973.673

> <EXACT_MASS>
971.499157746

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.79911175730519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrachloro-6-(6-hydroxy-2,4,5,7-tetraiodo-3-oxo-3H-xanthen-9-yl)benzoic acid

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
9.258434683

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.377386046053799

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5245253021335605

> <JCHEM_PKA_STRONGEST_BASIC>
1.8122483464241397

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
176.0548

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rose bengal

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rose bengal

> <CAS>
11121-48-5

$$$$