5849412
  -OEChem-02042112113D

 15 15  0     0  0  0  0  0  0999 V2000
    4.0825    1.4551   -0.4544 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    2.0416    0.4252 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    0.4533   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.9746   -0.8450 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7967    0.6443    0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -0.0282   -0.1016 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7025   -0.6645    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -1.6143    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.7690   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -1.0436    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.2144   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445    0.2854    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -2.5977    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -1.7757   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -1.5005    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB16547

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$