25916
  DSViewer          3D                             0

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.9633   -0.5608    0.0003 N   0  0  0  0  0  0  0  0  0  1
    4.0307    2.1702   -0.0000 N   0  0  0  0  0  0  0  0  0  2
    2.8756    0.0982    0.0001 C   0  0  0  0  0  0  0  0  0  3
    1.5588   -0.6267   -0.0000 C   0  0  0  0  0  0  0  0  0  4
    2.9119    1.5654   -0.0001 C   0  0  0  0  0  0  0  0  0  5
    1.8061   -2.1466    0.0002 C   0  0  0  0  0  0  0  0  0  6
    5.1925    0.1089    0.0004 C   0  0  0  0  0  0  0  0  0  7
    1.6334    2.3551   -0.0004 C   0  0  0  0  0  0  0  0  0  8
    5.2256    1.4407    0.0002 C   0  0  0  0  0  0  0  0  0  9
    6.4725   -0.6739    0.0006 C   0  0  0  0  0  0  0  0  0 10
    0.9931   -0.3512    0.8900 H   0  0  0  0  0  0  0  0  0 11
    0.9933   -0.3514   -0.8903 H   0  0  0  0  0  0  0  0  0 12
    0.8504   -2.6707    0.0001 H   0  0  0  0  0  0  0  0  0 13
    2.3715   -2.4231    0.8902 H   0  0  0  0  0  0  0  0  0 14
    2.3717   -2.4233   -0.8896 H   0  0  0  0  0  0  0  0  0 15
    0.7840    1.6722   -0.0004 H   0  0  0  0  0  0  0  0  0 16
    1.5940    2.9833   -0.8903 H   0  0  0  0  0  0  0  0  0 17
    1.5937    2.9835    0.8894 H   0  0  0  0  0  0  0  0  0 18
    6.1827    1.9622    0.0003 H   0  0  0  0  0  0  0  0  0 19
    7.3189    0.0127    0.0007 H   0  0  0  0  0  0  0  0  0 20
    6.5150   -1.3021   -0.8892 H   0  0  0  0  0  0  0  0  0 21
    6.5147   -1.3019    0.8906 H   0  0  0  0  0  0  0  0  0 22
  1  3  2  0  0  0
  1  7  1  0  0  0
  2  5  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  8  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25916

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
WHMWOHBXYIZFPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
136.1

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2

> <PUBCHEM_MOLECULAR_WEIGHT>
136.194

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC(=CN=C1C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC(=CN=C1C)C

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  7  8
2  5  8
2  9  8
3  5  8
7  9  8

$$$$
