26808
  DSViewer          3D                             0

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.8957   -1.2466    0.0002 N   0  0  0  0  0  0  0  0  0  1
    3.8970    1.4857   -0.0002 N   0  0  0  0  0  0  0  0  0  2
    2.7926   -0.6141    0.0002 C   0  0  0  0  0  0  0  0  0  3
    2.7931    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  4
    5.1083   -0.5472   -0.0000 C   0  0  0  0  0  0  0  0  0  5
    1.4950   -1.3717    0.0004 C   0  0  0  0  0  0  0  0  0  6
    1.4959    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  7
    5.1092    0.7851   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    6.4073   -1.2985   -0.0000 C   0  0  0  0  0  0  0  0  0  9
    0.6627   -0.6679    0.0004 H   0  0  0  0  0  0  0  0  0 10
    1.4399   -1.9987    0.8904 H   0  0  0  0  0  0  0  0  0 11
    1.4397   -1.9989   -0.8894 H   0  0  0  0  0  0  0  0  0 12
    0.6632    0.9092    0.0002 H   0  0  0  0  0  0  0  0  0 13
    1.4411    2.2395   -0.8899 H   0  0  0  0  0  0  0  0  0 14
    1.4412    2.2397    0.8898 H   0  0  0  0  0  0  0  0  0 15
    6.0535    1.3296   -0.0003 H   0  0  0  0  0  0  0  0  0 16
    7.2366   -0.5913   -0.0002 H   0  0  0  0  0  0  0  0  0 17
    6.4650   -1.9255   -0.8898 H   0  0  0  0  0  0  0  0  0 18
    6.4651   -1.9253    0.8899 H   0  0  0  0  0  0  0  0  0 19
  1  3  2  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
92.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACAjBFgQugBIIEACgARRnRAAAgCQREiAAWAA4cAAAQEBAAQAUAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,5-trimethylpyrazine

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,5-trimethylpyrazine

> <PUBCHEM_IUPAC_NAME>
2,3,5-trimethylpyrazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,5-trimethylpyrazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,5-trimethylpyrazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
IAEGWXHKWJGQAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
122.084

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10N2

> <PUBCHEM_MOLECULAR_WEIGHT>
122.168

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C(=N1)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C(=N1)C)C

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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  5  8
2  4  8
2  8  8
3  4  8
5  8  8

$$$$
