68953
  -OEChem-10061700243D

 27 29  0     1  0  0  0  0  0999 V2000
    5.3047   -1.1799   -1.0330 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -2.3170    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.4164    0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    0.0038    1.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440   -0.5264    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    0.8622    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -1.1222    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    1.2638    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -0.0475    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.1672   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    1.6692   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.7043    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    0.5611   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.3667   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.0380   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -0.7524    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    0.5130   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -0.1438   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -0.0313    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -2.2501   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.7506    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -1.1839    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    1.0630   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    1.6529   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180   -1.2643    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671    0.9824   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -0.1825   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13545

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrC1=CC=C2C(=O)C(C(=O)C2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H

> <INCHI_KEY>
QFLZIWVSQDZLNW-UHFFFAOYSA-N

> <FORMULA>
C15H9BrO2

> <MOLECULAR_WEIGHT>
301.139

> <EXACT_MASS>
299.978593

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90482448484916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-2-phenyl-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.6496578899999994

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.554918358937341

> <JCHEM_PKA_STRONGEST_BASIC>
-7.510655589045584

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
72.8563

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobromindione

> <JCHEM_VEBER_RULE>
1

$$$$