Mrv1652306231722372D          

 36 39  0  0  0  0            999 V2000
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   -2.2869   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -3.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -3.0452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -3.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -2.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -3.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -4.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -3.8404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
  3 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13215

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1S(O)(=O)=O)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC(=C(O)C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)

> <INCHI_KEY>
OHTXTCNTQJFRIG-UHFFFAOYSA-N

> <FORMULA>
C20H10Br4O10S2

> <MOLECULAR_WEIGHT>
794.03

> <EXACT_MASS>
789.644891

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
56.417788674432856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
7.090125390999999

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.7362194380166214

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.435657243208005

> <JCHEM_PKA_STRONGEST_BASIC>
-6.486712366557012

> <JCHEM_POLAR_SURFACE_AREA>
175.49999999999997

> <JCHEM_REFRACTIVITY>
142.77350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfobromophthalein

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfobromophthalein

$$$$