BNT
  Mrv0541 02231217492D          

 14 14  0  0  0  0            999 V2000
    1.0558    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -2.2480    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    1.0520    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04646

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04646

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dibromothymoquinone

> <SYNONYMS>
2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone; 2,5-dibromo-3-isopropyl-6-methylbenzoquinone; 2,5-dibromo-3-methyl-6-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione; 2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione

$$$$