8128
  -OEChem-05251323182D

 16 15  0     0  0  0  0  0  0999 V2000
    8.0622    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  3  0  0  0  0
  2  7  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
113

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACACBAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
hexanedinitrile

> <PUBCHEM_IUPAC_NAME>
hexanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
adiponitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
BTGRAWJCKBQKAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.3

> <PUBCHEM_EXACT_MASS>
108.068748

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8N2

> <PUBCHEM_MOLECULAR_WEIGHT>
108.14112

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCC#N)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCC#N)CC#N

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.068748

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$