FL9
  Mrv0541 02241213382D          

 23 25  0  0  0  0            999 V2000
   -0.3485    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -2.2666    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -0.8376    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    2.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -2.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  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
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07775

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(O)=C2C(=O)\C(OC2=C1)=C\C1=C(O)C(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-

> <INCHI_KEY>
BRPKBUNFOZFULQ-SGAXSIHGSA-N

> <FORMULA>
C15H8Br2O6

> <MOLECULAR_WEIGHT>
444.028

> <EXACT_MASS>
441.868763282

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2691281248713218

> <JCHEM_AVERAGE_POLARIZABILITY>
34.90288938117356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.175518280333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.441051256710767

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.175006933765963

> <JCHEM_PKA_STRONGEST_BASIC>
-5.193811749517037

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
90.21550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE

$$$$