26808
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  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_MARKUP>
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>
122.084398

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.17

>  <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>
122.084398

>  <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

$$$$
