Mrv1909 02042117112D          

 12 12  0  0  0  0            999 V2000
    1.2948   -1.0249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6273   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    0.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    1.1779    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -0.8756    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.8455    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0485   -0.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  2 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
M  CHG  2   1   1  11  -1
M  END
> <DATABASE_ID>
DB16547

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C(\Br)=C\C1=CC=C(Br)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H/b5-3+

> <INCHI_KEY>
MJPPGVVIDGQOQT-HWKANZROSA-N

> <FORMULA>
C6H3Br2NO3

> <MOLECULAR_WEIGHT>
296.902

> <EXACT_MASS>
294.847969

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.040770217904315e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
18.985651458614356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-5-[(1Z)-2-bromo-2-nitroethenyl]furan

> <JCHEM_LOGP>
2.627466771333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.043794568695929

> <JCHEM_POLAR_SURFACE_AREA>
56.279999999999994

> <JCHEM_REFRACTIVITY>
47.67400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Furvina

> <SYNONYMS>
1-(5-Bromofur-2-yl)-2-bromo-2-nitroethene; 2-Bromo-5-(2-bromo-2-nitrovinyl)furan

$$$$