Mrv0541 01101307172D          

 35 36  0  0  0  0            999 V2000
    4.1066    2.9926    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.6495   -0.1614    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    2.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    3.8163    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    2.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    1.3413    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    3.8163    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    2.9913    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5713    1.3413    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    0.5162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -1.1338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.9588    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -1.1338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.0996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  1  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
  3  8  2  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  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  2  0  0  0  0
  3 23  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  1  0  0  0  0
 13 26  1  0  0  0  0
 16 27  1  0  0  0  0
 15 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 20 31  1  0  0  0  0
 19 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  4   1   1   2   1  27  -1  35  -1
M  END
> <DATABASE_ID>
DBSALT001538

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[O-]C(=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/C20H4Cl4I4O5.2Na/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>
UWBXIFCTIZXXLS-UHFFFAOYSA-L

> <FORMULA>
C20H2Cl4I4Na2O5

> <MOLECULAR_WEIGHT>
1017.636

> <EXACT_MASS>
1015.463047032

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9982923780721995

> <JCHEM_AVERAGE_POLARIZABILITY>
63.11246754104793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
9.258434683

> <ALOGPS_LOGS>
-6.54

> <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>
89.49000000000001

> <JCHEM_REFRACTIVITY>
197.44219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001538

> <NAME>
Rose bengal sodium

> <DRUG_DRUGBANK_ID>
DB11182

> <DRUG_NAME>
Rose bengal

> <CAS_NUMBER>
632-69-9

> <UNII>
956575SN5L

$$$$