Mrv1718007041816032D          

 33 36  0  0  0  0            999 V2000
   -0.7145    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -3.2412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.7661    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.2412    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.2412    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.7661    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
  9  8  1  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 24  2  0  0  0  0
  3 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
  4 30  1  0  0  0  0
  2 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11182

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=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_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
63.796555816655115

> <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>
8.779879630399448

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.237145148984362

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5476706384829093

> <JCHEM_PKA_STRONGEST_BASIC>
1.8860017159209879

> <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

> <DRUGBANK_ID>
DB11182

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rose bengal

> <PRODUCTS>
GloStrips; Odan-rose; RoseGlo

> <SALTS>
Rose bengal potassium; Rose bengal sodium

$$$$