Mrv1718005231812262D          

 35 36  0  0  0  0            999 V2000
   -3.0285    2.9171    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0285   -0.9705    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4374    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    2.0331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    0.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    2.8581    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.3830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    2.8581    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    0.3830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.9826    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4374   -0.4420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -2.0920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -2.9171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -2.0920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  8  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
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 16 23  2  0  0  0  0
  4 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
  3 29  1  0  0  0  0
  5 30  1  0  0  0  0
 25 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  4   1   1   2   1  24  -1  31  -1
M  END
> <DATABASE_ID>
DB13911

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[O-]C(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=C2C=C(Br)C(=O)C(Br)=C2OC2=C1C=C(Br)C([O-])=C2Br

> <INCHI_IDENTIFIER>
InChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2

> <INCHI_KEY>
GVKCHTBDSMQENH-UHFFFAOYSA-L

> <FORMULA>
C20H2Br4Cl4Na2O5

> <MOLECULAR_WEIGHT>
829.63

> <EXACT_MASS>
823.518525

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
54.70885502406945

> <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-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

> <ALOGPS_LOGP>
7.71

> <JCHEM_LOGP>
8.16113112322972

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.762702801627393

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5162194886128004

> <JCHEM_PKA_STRONGEST_BASIC>
1.8426082822273935

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
174.48339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13911

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phloxine B

> <SYNONYMS>
CI Acid Red 92; Cyanosin; D&C Red No. 28; Disodium 2',4',5',7'-tetrabromo-4,5,6,7-tetrachlorofluorescein; Phloxine

> <PRODUCTS>
Disclose Dry Handle Swab; Red-cote

$$$$