61948
  -OEChem-07031818503D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.9179    1.5323   -1.8522 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -2.3475    0.4010 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    1.3286    1.8078 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -0.6278    0.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    0.1467   -0.4127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5171   -0.4281   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.5835    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.8997   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    0.8064    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.0945    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -0.9316   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398   -1.2096    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    1.1010    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    1.3467   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -1.3854   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -0.4689   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  3  0  0  0  0
  4 10  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14199

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrCC(Br)(CCC#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2

> <INCHI_KEY>
DHVLDKHFGIVEIP-UHFFFAOYSA-N

> <FORMULA>
C6H6Br2N2

> <MOLECULAR_WEIGHT>
265.936

> <EXACT_MASS>
263.889774

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
17.964971374384845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-(bromomethyl)pentanedinitrile

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.756947667

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
45.91479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldibromo glutaronitrile

> <JCHEM_VEBER_RULE>
0

$$$$