789
  Mrv0541 02241213172D          

 19 21  0  0  0  0            999 V2000
    2.5467   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    0.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -1.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    1.8081    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07230

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1=C(Br)C2=C(C=C(O)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H

> <INCHI_KEY>
DHPCBFMFERFZLR-UHFFFAOYSA-N

> <FORMULA>
C15H9BrO3

> <MOLECULAR_WEIGHT>
317.134

> <EXACT_MASS>
315.973506801

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.25076805687813164

> <JCHEM_AVERAGE_POLARIZABILITY>
28.434522607159955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.2968076930000003

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.548673465597938

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.550000909468609

> <JCHEM_PKA_STRONGEST_BASIC>
-6.492418735229883

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
76.76710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE

$$$$