Mrv1909 05062016152D          

 14 14  0  0  0  0            999 V2000
   -0.3288    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    1.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    1.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    0.7788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.8405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  3  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  3  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15684

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C(Cl)C(=O)C(C#N)=C(C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13

> <INCHI_KEY>
HZNVUJQVZSTENZ-UHFFFAOYSA-N

> <FORMULA>
C8Cl2N2O2

> <MOLECULAR_WEIGHT>
227.0

> <EXACT_MASS>
225.9336826

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.97380375361712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.425735688

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
81.72

> <JCHEM_REFRACTIVITY>
50.7186

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15684

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-dichloro-5,6-dicyanobenzoquinone

> <SYNONYMS>
2,3-Dichloro-5,6-dicyanoquinone; DDQ; Dichlorodicyanobenzoquinone

$$$$