26334
  -OEChem-11232512562D

 22 22  0     0  0  0  0  0  0999 V2000
    3.7321    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  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
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26334

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
103

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACAjBFgQugBIIEACgARRnRAAAgCQxEiAAWAA4cAgAYEJAgQAUAAAgAADISAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JZBCTZLGKSYRSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
136.100048391

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2

> <PUBCHEM_MOLECULAR_WEIGHT>
136.19

> <PUBCHEM_SMILES>
CCC1=NC=C(N=C1C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CCC1=NC=C(N=C1C)C

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.100048391

> <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  9  8
2  5  8
2  7  8
3  5  8
7  9  8

$$$$
