8062
 OpenBabel05082101102D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.3301   -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
    3.7320   -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
    2.8660    0.2500    0.0000 C   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
    4.1996    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
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  3  0  0  0  0
  2  6  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8062

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACACBAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butanedinitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
butanedinitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butanedinitrile

>  <PUBCHEM_IUPAC_NAME>
butanedinitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butanedinitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
succinonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
IAHFWCOBPZCAEA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1

>  <PUBCHEM_EXACT_MASS>
80.037448

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H4N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
80.09

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

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

>  <PUBCHEM_CACTVS_TPSA>
47.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
80.037448

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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

$$$$
