34474
  -OEChem-10051720393D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.8043    3.1200   -0.0015 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -2.9868    0.0009 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -2.0888    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    2.2222    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    0.2777   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    0.2714   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -0.4033   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -0.3964    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    1.3564   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -1.0947    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -0.1381    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.2231    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    1.2279    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -0.1443   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    1.2994   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066   -1.4944   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -0.0382   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -0.1696   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -0.0171    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -1.4866    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -0.1722    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.3732   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -1.1431   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    0.3718    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04646

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3

> <INCHI_KEY>
GHHZELQYJPWSMG-UHFFFAOYSA-N

> <FORMULA>
C10H10Br2O2

> <MOLECULAR_WEIGHT>
321.993

> <EXACT_MASS>
319.904754858

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.30024070459448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.6541230826666666

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
64.11120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$