10286462
  -OEChem-10051720583D

 28 30  0     0  0  0  0  0  0999 V2000
   -0.1039    2.9692   -0.0348 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -2.2507    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -1.1048   -0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266   -0.2931   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    0.1016    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.5580    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.8282    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.0783    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.2078    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -0.0007    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -1.2458   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    1.5844    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -0.4848   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    0.9192   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -0.0674   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -0.0333    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -0.1652   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -0.1312    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -0.1973   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -2.3294   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    2.6690    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    1.5082   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -0.0440   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    0.0168    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.2159   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -0.1557    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -0.4287   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331   -0.3281   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DHPCBFMFERFZLR-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$