6547
  -OEChem-05191321052D

 24 23  0     0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    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
    6.2932   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  3  0  0  0  0
  4 12  3  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAIAAAADIiBAAACAAAAAAASBAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-cyano-1-methyl-ethyl)azo-2-methyl-propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-cyanopropan-2-ylazo)-2-methylpropanenitrile

> <PUBCHEM_IUPAC_NAME>
2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-cyanopropan-2-yldiazenyl)-2-methyl-propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-cyano-1-methyl-ethyl)azo-2-methyl-propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
OZAIFHULBGXAKX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
164.106196

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12N4

> <PUBCHEM_MOLECULAR_WEIGHT>
164.20768

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

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

> <PUBCHEM_CACTVS_TPSA>
72.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.106196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$