71300072
  -OEChem-11232513182D

 18 18  0     0  0  0  0  0  0999 V2000
    5.1350   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  3  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71300072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACAjBFgQugBIIEADgGRRnRAgAgCQREiAAWAA4cAAAQEBAAQAUAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethynyl-3,5-dimethyl-pyrazine

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethynyl-3,5-dimethylpyrazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethynyl-3,5-dimethylpyrazine

> <PUBCHEM_IUPAC_NAME>
2-ethynyl-3,5-dimethylpyrazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethynyl-3,5-dimethyl-pyrazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethynyl-3,5-dimethyl-pyrazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8N2/c1-4-8-7(3)10-6(2)5-9-8/h1,5H,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XEDCOEUZVDDDDQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
132.068748264

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8N2

> <PUBCHEM_MOLECULAR_WEIGHT>
132.16

> <PUBCHEM_SMILES>
CC1=CN=C(C(=N1)C)C#C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CN=C(C(=N1)C)C#C

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.068748264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  4  8
2  5  8
2  7  8
3  5  8
4  7  8

$$$$
