14068
  -OEChem-05082406432D

  6  5  0     0  0  0  0  0  0999 V2000
    2.0000   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   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
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   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  3  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
163

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAACAABAAAAAAAAAABQFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
but-2-ynedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-butynedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
but-2-ynedinitrile

> <PUBCHEM_IUPAC_NAME>
but-2-ynedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
but-2-ynedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
but-2-ynedinitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4N2/c5-3-1-2-4-6

> <PUBCHEM_IUPAC_INCHIKEY>
ZEHZNAXXOOYTJM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
76.006148008

> <PUBCHEM_MOLECULAR_FORMULA>
C4N2

> <PUBCHEM_MOLECULAR_WEIGHT>
76.06

> <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>
76.006148008

> <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

$$$$