Mrv1652306081722582D          

 35 36  0  0  0  0            999 V2000
   -0.9171    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    2.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.1785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2262    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    2.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    2.4160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6316   -0.7660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -2.4161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -3.2411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -2.4161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    0.7660    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    3.2411    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    3.2411    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.7660    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -1.1491    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.3535    0.0000 K   0  3  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  CHG  4  22  -1  25  -1  34   1  35   1
M  END
> <DATABASE_ID>
DBSALT002436

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].[K+].[O-]C(=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/C20H4Cl4I4O5.2K/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);;/q;2*+1/p-2

> <INCHI_KEY>
AZJPTIGZZTZIDR-UHFFFAOYSA-L

> <FORMULA>
C20H2Cl4I4K2O5

> <MOLECULAR_WEIGHT>
1049.85

> <EXACT_MASS>
1047.41093

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
63.10679919182915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
8.779879630399448

> <ALOGPS_LOGS>
-6.22

> <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>
89.49000000000001

> <JCHEM_REFRACTIVITY>
197.44219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium rose bengal(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002436

> <NAME>
Rose bengal potassium

> <DRUG_DRUGBANK_ID>
DB11182

> <DRUG_NAME>
Rose bengal

> <CAS_NUMBER>
632-68-8

> <UNII>
1ZPG1ELY14

$$$$