6775
  -OEChem-05042401372D

 14 14  0     0  0  0  0  0  0999 V2000
    6.3301   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   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  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 13  3  0  0  0  0
  6 14  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBzMAAGAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAADgIAAAAADAYBgAAAAAAAAACYBoBQAAAgAAAgAAAACAEAAkhAgAABAAAAAAAAgAAIAQoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dichloro-3,6-dioxo-cyclohexa-1,4-diene-1,2-dicarbonitrile

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-bis(chloranyl)-3,6-bis(oxidanylidene)cyclohexa-1,4-diene-1,2-dicarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-dichloro-3,6-diketo-cyclohexa-1,4-diene-1,2-dicarbonitrile

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

> <PUBCHEM_IUPAC_INCHIKEY>
HZNVUJQVZSTENZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
225.9336826

> <PUBCHEM_MOLECULAR_FORMULA>
C8Cl2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
227.00

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(#N)C1=C(C(=O)C(=C(C1=O)Cl)Cl)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(#N)C1=C(C(=O)C(=C(C1=O)Cl)Cl)C#N

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.9336826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$