Mrv1718007041816122D          

 33 37  0  0  0  0            999 V2000
   -0.0120    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.1429    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.1284    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    1.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    1.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -2.6231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.4819    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -2.6182    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -1.1989    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    2.6086    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    2.6231    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  2  0  0  0  0
 16  7  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19  4  2  0  0  0  0
 20  5  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23  6  2  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 10  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
  6  2  1  0  0  0  0
 11  8  1  0  0  0  0
 16 17  2  0  0  0  0
 18 15  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14214

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C(Cl)=C(Cl)C(Cl)=C3Cl)C1=CC(I)=C(O)C(I)=C1O2

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

> <INCHI_KEY>
IICCLYANAQEHCI-UHFFFAOYSA-N

> <FORMULA>
C20H4Cl4I4O5

> <MOLECULAR_WEIGHT>
973.66

> <EXACT_MASS>
971.49916

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
63.38219442160446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
10.012299442

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.101299220617569

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.498635485730442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.789119963983381

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
163.88930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rose bengal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14214

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Rose bengal lactone

> <SYNONYMS>
Solvent Red 141

$$$$