G12
  Mrv0541 02241213392D          

 15 16  0  0  0  0            999 V2000
   -2.1170    1.1979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -1.2771    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07802

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Br)C(=O)OC2=C(Br)C(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3

> <INCHI_KEY>
MSOLROYRAHCJNK-UHFFFAOYSA-N

> <FORMULA>
C10H6Br2O3

> <MOLECULAR_WEIGHT>
333.961

> <EXACT_MASS>
331.868369352

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8220716463309318

> <JCHEM_AVERAGE_POLARIZABILITY>
24.130357920542153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.3734351229999997

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3353354909168464

> <JCHEM_PKA_STRONGEST_BASIC>
-7.262857935188574

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
63.04360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07802

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE

$$$$