Mrv1909 05092101492D          

 33 36  0  0  0  0            999 V2000
   -2.1462   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.6961    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -2.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -3.1607    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.6546    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -3.1398    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -2.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    2.3461    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    3.1607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    2.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    0.6754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 10 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 18  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 20  1  0  0  0  0
 31 32  1  0  0  0  0
  8 33  2  0  0  0  0
 33  1  1  0  0  0  0
M  ISO  4   2 131   6 131  13 131  17 131
M  END
> <DATABASE_ID>
DB09388

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1=C2C=C([131I])C(=O)C([131I])=C2OC2=C([131I])C(O)=C([131I])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)/i25+4,26+4,27+4,28+4

> <INCHI_KEY>
VDNLFJGJEQUWRB-CJXAGYTBSA-N

> <FORMULA>
C20H4Cl4I4O5

> <MOLECULAR_WEIGHT>
989.67

> <EXACT_MASS>
987.5057807

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9982923780721995

> <JCHEM_AVERAGE_POLARIZABILITY>
63.84266835584939

> <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-tetra(¹³¹I)iodo-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_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.233585001672419

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.384836978719723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.14415115881572

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
176.05479999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Pam2CSK4

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09388

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rose bengal I-131

> <SYNONYMS>
Robenogatope I-131

> <SALTS>
Rose bengal sodium I-131

$$$$